<?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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.3833"
                        y3="3.4922"
                        z3="1.3962"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.3318"
                        y3="-3.5016"
                        z3="-1.4064"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-2.5925"
                        y3="3.8659"
                        z3="-1.9734"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-2.5355"
                        y3="-3.9163"
                        z3="1.9587"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.4977"
                        y3="0.0091"
                        z3="0.0198"/>
                  <atom elementType="N" id="a6" x3="1.5220" y3="0.9043" z3="0.8052"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.5116"
                        y3="-0.8837"
                        z3="-0.7948"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.5948"
                        y3="0.0124"
                        z3="-0.0106"/>
                  <atom elementType="N" id="a9" x3="3.5734" y3="1.7599" z3="1.5529"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.5529"
                        y3="-1.7341"
                        z3="-1.5747"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2447"
                        y3="0.9286"
                        z3="0.8480"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2375"
                        y3="-0.9251"
                        z3="-0.8291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4896"
                        y3="2.2645"
                        z3="0.1445"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4596"
                        y3="-2.2728"
                        z3="-0.1408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9032"
                        y3="0.0098"
                        z3="0.0098"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3138"
                        y3="2.1275"
                        z3="-1.1272"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2864"
                        y3="-2.1640"
                        z3="1.1321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8621"
                        y3="0.8479"
                        z3="0.7432"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8524"
                        y3="-0.8244"
                        z3="-0.7533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.2214"
                        y3="0.5025"
                        z3="1.1072"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7465"
                        y3="1.0802"
                        z3="1.8146"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7391"
                        y3="-1.0518"
                        z3="-1.7991"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.2226"
                        y3="-0.5119"
                        z3="-1.0766"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.5356"
                        y3="2.7579"
                        z3="-0.0745"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4975"
                        y3="-2.7521"
                        z3="0.0735"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3111"
                        y3="1.7170"
                        z3="-0.9442"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.8027"
                        y3="1.5397"
                        z3="-1.8928"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.2905"
                        y3="-1.7688"
                        z3="0.9525"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7867"
                        y3="-1.5732"
                        z3="1.9030"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.0635"
                        y3="2.4085"
                        z3="2.1367"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.5839"
                        y3="1.7544"
                        z3="1.5384"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5635"
                        y3="-1.7264"
                        z3="-1.5760"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.0354"
                        y3="-2.3834"
                        z3="-2.1509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 Br 4 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">511.7525</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/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,18,19,15,3,4,1,2,9,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,16.2,17.2,18.2/rA:33BrBrBrBrNN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s1s11;s2s12;s5s6s7;s3s13;s4s14;s6s8s9;s7s8s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s9;s9;s10;s10;/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-12110.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=000030824.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000030824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 79 79 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 14 16 17 11 12 15 15 18 15 19 18 19 18 30 31 19 32 33 13 20 21 14 22 23 16 24 17 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.9679 1.9678 1.9534 1.9534 1.4455 1.4631 1.4009 1.3475 1.3427 1.3475 1.3428 1.3428 1.3428 1.4118 1.0107 1.0106 1.4117 1.0106 1.0106 1.5295 1.0967 1.098 1.5295 1.0979 1.0965 1.5216 1.0961 1.5217 1.096 1.0939 1.0922 1.0939 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">11 11 12 15 15 18 18 18 30 19 19 32 5 5 5 13 13 20 5 5 5 14 14 22 1 1 1 11 11 16 2 2 2 12 12 17 5 5 6 3 3 3 13 13 26 4 4 4 14 14 28 6 6 8 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 15 15 18 19 19 30 31 31 32 33 33 13 20 21 20 21 21 14 22 23 22 23 23 11 16 24 16 24 24 12 17 25 17 25 25 6 7 7 13 26 27 26 27 27 14 28 29 28 29 29 8 9 9 8 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">118.509 121.3687 120.1193 113.7778 113.7718 113.3639 119.4481 119.4725 121.0794 119.4739 119.4486 121.0774 112.0121 110.3963 110.9623 107.7858 110.9144 104.459 112.0202 110.9017 110.1576 111.2126 107.6469 104.5896 108.968 109.9847 103.9757 113.1095 110.2233 110.1802 108.9749 109.9866 103.9894 113.0992 110.2335 110.1602 117.0864 117.0911 125.8224 111.0511 106.0428 104.008 112.8179 112.385 109.9953 111.0453 106.0513 104.1753 112.781 112.3632 109.9009 126.6297 116.6931 116.6772 126.6343 116.6822 116.6835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 18 18 15 15 19 19 15 15 19 19 18 18 30 30 31 31 32 32 33 33 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 11 11 11 24 24 24 2 2 2 12 12 12 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">13 20 21 13 20 21 14 22 23 14 22 23 6 7 6 7 5 7 8 9 5 6 8 10 6 9 7 10 6 8 6 8 7 8 7 8 1 16 24 1 16 24 1 16 24 2 17 25 2 17 25 2 17 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-92.1777 27.9436 143.2663 87.1969 -152.6818 -37.359 -93.4253 141.6676 26.3635 87.192 -37.7151 -153.0192 -0.0027 -179.9747 179.362 -0.6101 -179.9518 0.0175 -0.0157 179.9807 179.9506 -0.0187 0.0184 -179.9488 0.0153 -179.9812 -0.0167 179.9504 -0.0387 179.958 -179.9576 0.0391 -179.972 0.0575 -0.06 179.9695 -175.572 61.7722 -62.0705 62.7955 -59.8603 176.2969 -50.9894 -173.6452 62.512 -175.5737 61.7702 -62.0466 -50.8386 -173.4948 62.6884 63.1788 -59.4773 176.7059 57.8115 -61.0826 173.8534 179.9002 61.006 -64.058 -56.2334 -175.1276 59.8084 57.8091 -61.0671 174.0428 179.9008 61.0246 -63.8656 -56.2422 -175.1184 59.9915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 46134 LenC2= 9042 LenP2D= 28969.</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= 222 RedAO= T EigKep= 2.33D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00332 0.00376 0.00405 0.00478 0.00845 0.00982 0.01137 0.01530 0.01536 0.01536 0.01539 0.01696 0.02043 0.02098 0.02363 0.02397 0.02449 0.03310 0.04012 0.04099 0.04324 0.05043 0.05140 0.05212 0.05401 0.05476 0.05576 0.05680 0.05725 0.05781 0.09246 0.09395 0.09628 0.09825 0.12680 0.12847 0.14333 0.15302 0.15647 0.15870 0.15893 0.16000 0.16000 0.16000 0.16001 0.16006 0.16077 0.16262 0.16860 0.17907 0.21631 0.22120 0.22318 0.22876 0.23124 0.24177 0.24975 0.24995 0.25000 0.25000 0.25012 0.25618 0.25879 0.26380 0.28589 0.29489 0.30206 0.32208 0.33887 0.33944 0.34059 0.34099 0.34138 0.34328 0.34366 0.34535 0.34578 0.34581 0.37222 0.38112 0.43722 0.44355 0.45730 0.45858 0.45866 0.45868 0.45872 0.51446 0.51698 0.53531 0.55752 0.56515 0.56581</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.95647668D-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">0.00151075 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000075 0.00000058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">3.85323 3.85310 3.82021 3.82005 2.79133 2.79125 2.63016 2.58997 2.60063 2.58994 2.60067 2.59124 2.59120 2.58705 1.92139 1.92129 2.58705 1.92129 1.92140 2.93799 2.08683 2.08410 2.93781 2.08420 2.08689 2.87781 2.07908 2.87795 2.07901 2.07980 2.08374 2.07980 2.08379 2.10977 2.08675 2.08666 1.99362 1.99362 1.99330 2.08373 2.07803 2.12142 2.07805 2.08372 2.12140 1.96480 1.89893 1.91091 1.92007 1.87013 1.89791 1.96435 1.91155 1.89880 1.87033 1.91993 1.89781 1.85799 1.92674 1.81822 1.98035 1.90705 1.96365 1.85827 1.92677 1.81833 1.97997 1.90696 1.96377 2.04382 2.04356 2.19581 1.96626 1.84136 1.81950 1.97164 1.92086 1.93738 1.96608 1.84140 1.81984 1.97162 1.92066 1.93742 2.19487 2.04159 2.04671 2.19487 2.04153 2.04677 -1.81162 0.32137 2.39341 1.32674 -2.82346 -0.75142 -1.81884 2.38578 0.31357 1.32599 -0.75257 -2.82478 -0.04682 3.09390 3.09158 -0.05089 3.13121 -0.00941 0.02074 -3.12563 3.13304 -0.00952 0.02083 -3.12583 -0.01123 3.13514 -0.01132 3.13535 0.00481 -3.14114 -3.13243 0.00481 -3.13236 0.00460 0.00466 -3.14156 -3.07391 1.08654 -1.12006 1.08827 -1.03446 3.04212 -0.97212 -3.09485 0.98173 -3.07365 1.08682 -1.11958 -0.97120 -3.09392 0.98286 1.08910 -1.03361 3.04317 1.25002 -0.83456 -3.01081 -2.94931 1.24930 -0.92695 -0.77292 -2.85749 1.24944 1.25183 -0.83266 -3.00882 -2.94739 1.25130 -0.92485 -0.77134 -2.85583 1.25120</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">-0.00003 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00001 0.00004 0.00002 0.00004 0.00002 0.00002 -0.00008 0.00000 0.00001 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00007 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00008 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00005 -0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00003 -0.00005 -0.00005 0.00000 0.00002 -0.00005 -0.00001 0.00007 -0.00002 0.00006 0.00003 -0.00005 0.00004 -0.00004 0.00004 -0.00003 0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00005 -0.00007 0.00015 0.00009 -0.00005 0.00001 0.00001 -0.00001 -0.00007 0.00001 -0.00007 -0.00009 -0.00009 -0.00009 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00009 0.00006 -0.00006 0.00009 -0.00005 0.00007 0.00005 0.00004 0.00004 0.00001 0.00001 -0.00005 0.00002 -0.00004 -0.00009 -0.00002 0.00011 0.00000 -0.00001 -0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00017 0.00000 -0.00001 0.00000 -0.00010 -0.00008 0.00022 0.00008 -0.00008 0.00003 -0.00016 -0.00010 -0.00007 -0.00001 -0.00001 0.00013 0.00004 -0.00010 -0.00009 -0.00002 0.00002 0.00006 0.00008 -0.00005 -0.00004 0.00011 -0.00008 -0.00003 -0.00001 0.00016 -0.00012 0.00011 -0.00010 -0.00007 -0.00002 0.00021 -0.00011 0.00010 -0.00009 0.00007 -0.00001 -0.00006 0.00009 -0.00002 -0.00007 0.00067 0.00079 0.00069 0.00024 0.00035 0.00025 0.00045 0.00021 0.00034 0.00088 0.00065 0.00077 0.00031 0.00081 -0.00011 0.00038 0.00009 -0.00045 0.00061 -0.00039 -0.00055 -0.00001 0.00041 -0.00039 -0.00027 0.00072 -0.00028 0.00052 0.00028 -0.00062 0.00059 -0.00031 0.00050 -0.00022 0.00026 -0.00046 0.00030 0.00028 0.00027 0.00018 0.00016 0.00015 0.00033 0.00031 0.00030 0.00056 0.00062 0.00058 0.00082 0.00087 0.00083 0.00062 0.00068 0.00064 -0.00112 -0.00100 -0.00086 -0.00113 -0.00101 -0.00087 -0.00103 -0.00092 -0.00078 -0.00085 -0.00069 -0.00056 -0.00094 -0.00078 -0.00066 -0.00082 -0.00066 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">0.00001 0.00006 -0.00013 -0.00002 0.00000 0.00001 0.00005 0.00001 0.00009 0.00002 0.00006 0.00009 0.00011 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00029 0.00001 0.00012 -0.00027 0.00008 -0.00005 0.00005 -0.00001 0.00005 0.00004 0.00001 0.00010 0.00000 0.00005 0.00026 -0.00015 -0.00011 0.00005 0.00008 0.00013 -0.00005 -0.00003 0.00007 -0.00002 -0.00007 0.00009 -0.00023 0.00008 -0.00008 0.00020 0.00017 -0.00014 -0.00017 -0.00038 0.00023 -0.00007 0.00049 -0.00011 0.00020 -0.00013 -0.00005 -0.00014 0.00019 -0.00005 0.00022 -0.00014 -0.00013 0.00014 0.00001 -0.00011 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00018 0.00013 -0.00022 0.00021 0.00010 0.00004 -0.00038 0.00015 -0.00013 0.00019 -0.00011 0.00003 0.00008 -0.00014 0.00006 0.00007 -0.00222 -0.00206 -0.00223 -0.00120 -0.00104 -0.00121 0.00009 0.00054 0.00076 -0.00093 -0.00048 -0.00026 -0.00073 -0.00008 0.00027 0.00093 0.00061 -0.00011 -0.00001 -0.00099 -0.00057 0.00015 -0.00008 -0.00109 0.00007 0.00105 -0.00002 0.00100 0.00011 -0.00078 0.00020 -0.00069 0.00039 -0.00053 0.00018 -0.00074 0.00032 0.00044 0.00046 0.00023 0.00034 0.00036 0.00020 0.00031 0.00033 0.00011 0.00005 0.00007 -0.00051 -0.00057 -0.00054 -0.00042 -0.00048 -0.00045 0.00067 0.00052 0.00032 0.00075 0.00059 0.00039 0.00085 0.00069 0.00049 0.00002 -0.00021 -0.00047 0.00030 0.00007 -0.00020 0.00034 0.00011 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00005 -0.00002 0.00002 0.00007 -0.00005 0.00002 0.00006 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00010 0.00001 0.00001 -0.00009 0.00001 0.00001 -0.00021 0.00006 0.00007 -0.00017 0.00003 0.00003 0.00009 0.00003 0.00009 0.00005 0.00002 0.00005 0.00002 0.00001 0.00017 -0.00017 0.00000 0.00006 0.00007 0.00003 -0.00006 -0.00003 0.00009 -0.00003 -0.00007 0.00010 -0.00006 0.00008 -0.00009 0.00020 0.00007 -0.00022 0.00005 -0.00030 0.00015 -0.00004 0.00033 -0.00022 0.00014 -0.00014 -0.00006 -0.00001 0.00024 -0.00015 0.00013 -0.00016 -0.00011 0.00020 0.00010 -0.00016 -0.00005 0.00014 -0.00008 -0.00002 0.00003 -0.00002 0.00002 -0.00011 0.00010 0.00003 0.00002 -0.00017 0.00005 -0.00003 0.00010 -0.00004 0.00002 0.00001 -0.00006 0.00004 0.00001 -0.00155 -0.00127 -0.00154 -0.00096 -0.00068 -0.00095 0.00054 0.00076 0.00110 -0.00004 0.00017 0.00052 -0.00042 0.00073 0.00016 0.00131 0.00069 -0.00056 0.00060 -0.00137 -0.00111 0.00014 0.00032 -0.00148 -0.00020 0.00177 -0.00030 0.00151 0.00039 -0.00140 0.00079 -0.00100 0.00090 -0.00075 0.00044 -0.00120 0.00062 0.00072 0.00073 0.00041 0.00050 0.00051 0.00053 0.00062 0.00063 0.00067 0.00066 0.00065 0.00031 0.00030 0.00029 0.00021 0.00020 0.00019 -0.00045 -0.00049 -0.00055 -0.00038 -0.00042 -0.00048 -0.00019 -0.00023 -0.00029 -0.00082 -0.00090 -0.00104 -0.00064 -0.00072 -0.00085 -0.00048 -0.00055 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">3.85318 3.85308 3.82023 3.82013 2.79128 2.79127 2.63022 2.58996 2.60064 2.58996 2.60067 2.59124 2.59121 2.58696 1.92140 1.92130 2.58696 1.92130 1.92141 2.93778 2.08689 2.08417 2.93763 2.08423 2.08692 2.87790 2.07911 2.87804 2.07906 2.07981 2.08379 2.07982 2.08381 2.10994 2.08659 2.08666 1.99368 1.99369 1.99334 2.08367 2.07800 2.12151 2.07802 2.08365 2.12150 1.96475 1.89901 1.91082 1.92027 1.87020 1.89769 1.96440 1.91126 1.89895 1.87030 1.92026 1.89759 1.85813 1.92660 1.81815 1.98034 1.90729 1.96350 1.85840 1.92660 1.81821 1.98017 1.90705 1.96361 2.04376 2.04369 2.19573 1.96624 1.84139 1.81949 1.97165 1.92075 1.93748 1.96611 1.84142 1.81967 1.97166 1.92063 1.93752 2.19483 2.04161 2.04673 2.19481 2.04157 2.04678 -1.81317 0.32010 2.39187 1.32577 -2.82415 -0.75238 -1.81830 2.38654 0.31468 1.32595 -0.75240 -2.82426 -0.04724 3.09462 3.09174 -0.04959 3.13191 -0.00998 0.02133 -3.12700 3.13192 -0.00938 0.02115 -3.12731 -0.01143 3.13691 -0.01162 3.13686 0.00520 3.14065 -3.13164 0.00381 -3.13147 0.00385 0.00510 3.14042 -3.07328 1.08726 -1.11934 1.08868 -1.03396 3.04263 -0.97159 -3.09424 0.98235 -3.07298 1.08748 -1.11894 -0.97089 -3.09362 0.98315 1.08931 -1.03341 3.04336 1.24957 -0.83504 -3.01136 -2.94969 1.24888 -0.92743 -0.77311 -2.85772 1.24915 1.25101 -0.83356 -3.00986 -2.94803 1.25059 -0.92570 -0.77181 -2.85638 1.25051</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">0.000084 0.000025 0.005191 0.001511</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">-6.208167e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 14 16 17 11 12 15 15 18 15 19 18 19 18 30 31 19 32 33 13 20 21 14 22 23 16 24 17 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">2.039 2.039 2.0216 2.0215 1.4771 1.4771 1.3918 1.3706 1.3762 1.3705 1.3762 1.3712 1.3712 1.369 1.0168 1.0167 1.369 1.0167 1.0168 1.5547 1.1043 1.1029 1.5546 1.1029 1.1043 1.5229 1.1002 1.5229 1.1002 1.1006 1.1027 1.1006 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">11 11 12 15 15 18 18 18 30 19 19 32 5 5 5 13 13 20 5 5 5 14 14 22 1 1 1 11 11 16 2 2 2 12 12 17 5 5 6 3 3 3 13 13 26 4 4 4 14 14 28 6 6 8 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 15 15 18 19 19 30 31 31 32 33 33 13 20 21 20 21 21 14 22 23 22 23 23 11 16 24 16 24 24 12 17 25 17 25 25 6 7 7 13 26 27 26 27 27 14 28 29 28 29 29 8 9 9 8 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.881 119.5622 119.5565 114.2261 114.2259 114.2079 119.3889 119.0622 121.5484 119.0637 119.3885 121.5473 112.575 108.8007 109.4871 110.0119 107.1504 108.7424 112.5488 109.524 108.7932 107.1622 110.004 108.7363 106.455 110.3943 104.1763 113.4659 109.2659 112.5086 106.4709 110.3956 104.1826 113.4438 109.2605 112.5157 117.102 117.0873 125.8107 112.6581 105.5021 104.2499 112.9665 110.057 111.0035 112.648 105.5047 104.269 112.9654 110.0459 111.0062 125.7567 116.9746 117.2681 125.7567 116.9713 117.2713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 18 18 15 15 19 19 15 15 19 19 18 18 30 30 31 31 32 32 33 33 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 11 11 11 24 24 24 2 2 2 12 12 12 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 15 15 19 19 18 18 19 19 18 18 18 18 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">13 20 21 13 20 21 14 22 23 14 22 23 6 7 6 7 5 7 8 9 5 6 8 10 6 9 7 10 6 8 6 8 7 8 7 8 1 16 24 1 16 24 1 16 24 2 17 25 2 17 25 2 17 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-103.798 18.4131 137.1323 76.0164 -161.7726 -43.0534 -104.2119 136.6954 17.9664 75.9738 -43.119 -161.8479 -2.6824 177.2671 177.1344 -2.916 179.4052 -0.5394 1.1881 -179.0851 179.5098 -0.5456 1.1935 -179.0967 -0.6436 179.6303 -0.6485 179.6425 0.2755 180.0261 -179.4748 0.2757 -179.4713 0.2638 0.2669 180.002 -176.122 62.2543 -64.1748 62.3534 -59.2703 174.3005 -55.6983 -177.3221 56.2488 -176.1073 62.27 -64.1475 -55.6458 -177.2686 56.314 62.4011 -59.2216 174.3609 71.6207 -47.8166 -172.5067 -168.9831 71.5796 -53.1106 -44.285 -163.7224 71.5875 71.7245 -47.7082 -172.3926 -168.873 71.6944 -52.99 -44.1944 -163.627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-2.3833"
                                 y3="3.4922"
                                 z3="1.3962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.3318"
                                 y3="-3.5016"
                                 z3="-1.4064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-2.5925"
                                 y3="3.8659"
                                 z3="-1.9734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-2.5355"
                                 y3="-3.9163"
                                 z3="1.9587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.4977"
                                 y3="0.0091"
                                 z3="0.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.5220" y3="0.9043" z3="0.8052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.5116"
                                 y3="-0.8837"
                                 z3="-0.7948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.5948"
                                 y3="0.0124"
                                 z3="-0.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.5734" y3="1.7599" z3="1.5529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.5529"
                                 y3="-1.7341"
                                 z3="-1.5747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2447"
                                 y3="0.9286"
                                 z3="0.8480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2375"
                                 y3="-0.9251"
                                 z3="-0.8291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4896"
                                 y3="2.2645"
                                 z3="0.1445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.4596"
                                 y3="-2.2728"
                                 z3="-0.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9032"
                                 y3="0.0098"
                                 z3="0.0098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3138"
                                 y3="2.1275"
                                 z3="-1.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.2864"
                                 y3="-2.1640"
                                 z3="1.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.8621"
                                 y3="0.8479"
                                 z3="0.7432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.8524"
                                 y3="-0.8244"
                                 z3="-0.7533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.2214"
                                 y3="0.5025"
                                 z3="1.1072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7465"
                                 y3="1.0802"
                                 z3="1.8146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7391"
                                 y3="-1.0518"
                                 z3="-1.7991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.2226"
                                 y3="-0.5119"
                                 z3="-1.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.5356"
                                 y3="2.7579"
                                 z3="-0.0745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.4975"
                                 y3="-2.7521"
                                 z3="0.0735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.3111"
                                 y3="1.7170"
                                 z3="-0.9442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.8027"
                                 y3="1.5397"
                                 z3="-1.8928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.2905"
                                 y3="-1.7688"
                                 z3="0.9525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.7867"
                                 y3="-1.5732"
                                 z3="1.9030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.0635"
                                 y3="2.4085"
                                 z3="2.1367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.5839"
                                 y3="1.7544"
                                 z3="1.5384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.5635"
                                 y3="-1.7264"
                                 z3="-1.5760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.0354"
                                 y3="-2.3834"
                                 z3="-2.1509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 Br 4 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.7525</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,18,19,15,3,4,1,2,9,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,16.2,17.2,18.2/rA:33BrBrBrBrNN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s1s11;s2s12;s5s6s7;s3s13;s4s14;s6s8s9;s7s8s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.534617 0.000000 3.396707 7.393883 0.000000 7.431382 3.396670 8.719363 0.000000 4.193084 4.209867 4.820367 4.829154 0.000000 4.722063 6.257388 5.781073 6.405627 2.344659 0.000000 6.254537 4.690328 6.386817 5.758250 2.344771 2.399386 0.000000 7.058737 7.030010 7.548823 7.542772 4.092614 2.399482 2.399518 0.000000 6.205457 8.444657 7.408667 8.348807 4.689302 2.345069 4.092840 2.344941 0.000000 8.448605 6.146713 8.323755 7.369907 4.689194 4.092632 2.344852 2.344872 4.689386 0.000000 2.858142 5.088298 4.290058 5.135453 1.445477 2.767138 3.685161 4.999738 4.939841 5.998034 0.000000 5.077141 2.858167 5.108731 4.289978 1.463101 3.692219 2.749626 4.989987 6.002325 4.915113 2.499784 0.000000 1.967918 6.030133 2.875130 6.525911 2.467032 3.369926 4.449792 5.563015 5.279411 6.661175 1.529548 3.344398 0.000000 6.037451 1.967848 6.505807 2.875161 2.481554 4.458567 3.344450 5.548518 6.668012 5.241319 3.357509 1.529503 4.546360 0.000000 4.985007 4.980038 5.569785 5.571098 1.400936 1.347481 1.347544 2.691679 3.545980 3.545806 2.481985 2.482013 3.290488 3.288733 0.000000 2.869631 5.636049 1.953398 6.789657 3.016860 4.465843 4.879703 6.374323 6.478981 7.037782 2.545928 3.250485 1.521610 4.589693 4.015783 0.000000 5.663191 2.869707 6.789516 1.953426 3.026388 4.901555 4.447124 6.374245 7.064794 6.450504 3.275672 2.545853 4.606719 1.521746 4.019765 4.849965 0.000000 5.910411 7.107428 6.800066 7.301310 3.537676 1.342718 2.680995 1.342805 1.411845 3.537879 4.108930 4.735227 4.615462 5.403454 2.253348 5.650284 5.977444 0.000000 7.118001 5.871105 7.289341 6.778219 3.537736 2.680912 1.342752 1.342757 3.537938 1.411720 4.735335 4.091842 5.403731 4.589811 2.253351 5.961807 5.635293 2.244147 0.000000 3.007996 4.728973 4.576054 4.511043 2.096908 3.776995 4.412986 5.942883 5.946378 6.748148 1.096672 2.599107 2.137046 3.136899 3.348158 2.764364 2.667408 5.108206 5.564672 0.000000 2.944812 5.820731 5.051414 5.309077 2.104867 2.489161 3.970502 4.828917 4.380869 6.155687 1.097953 3.354319 2.178072 3.946481 2.669189 3.493917 3.655398 3.771453 4.813906 1.734786 0.000000 5.793209 2.948292 5.258255 5.055044 2.119476 3.965007 2.470329 4.807696 6.143225 4.351684 3.344362 1.097887 3.916462 2.181724 2.663881 3.610966 3.496149 4.800082 3.747570 3.613813 4.195749 0.000000 4.708862 3.009817 4.483995 4.571749 2.109221 4.423666 3.763229 5.937456 6.757881 5.924380 2.595268 1.096546 3.120380 2.135102 3.350084 2.641460 2.758960 5.569102 5.094880 2.407902 3.615618 1.736165 0.000000 2.473085 6.646927 3.010701 7.257992 2.750678 2.905757 4.239235 4.960046 4.530818 6.256556 2.167987 3.824470 1.096139 5.115282 3.103112 2.160458 5.361556 3.982599 4.977167 3.053713 2.535321 4.186821 3.813367 0.000000 6.655604 2.473158 7.237178 3.010446 2.761722 4.240640 2.877733 4.939277 6.254518 4.489836 3.834803 2.167998 5.114253 1.096033 3.097436 5.343325 2.160245 4.969448 3.952399 3.825283 4.216628 2.540870 3.052408 5.512119 0.000000 3.080523 5.329770 2.488656 6.384548 3.429495 5.203819 5.481277 7.174171 7.323503 7.708574 2.846676 3.360619 2.191549 4.471242 4.645963 1.093895 4.519203 6.458409 6.669624 2.621202 3.820166 3.874570 2.484020 3.089215 5.378189 0.000000 3.868704 5.092272 2.457944 6.718555 2.775572 4.328576 4.250065 5.916784 6.389350 6.285014 2.863004 2.743383 2.184939 4.209795 3.644499 1.092188 4.806389 5.402540 5.343911 3.201733 3.882205 2.802837 2.247568 2.528986 4.897901 1.790684 0.000000 5.357052 3.079953 6.387326 2.488819 3.439562 5.507024 5.186195 7.176879 7.741145 7.295209 3.387061 2.846179 4.490391 2.191236 4.651798 4.523301 1.093918 6.689201 6.444910 2.515097 3.915604 3.820345 2.614853 5.397705 3.088749 3.968463 4.610364 0.000000 5.125530 3.868849 6.727526 2.460472 2.776983 4.276759 4.316517 5.927608 6.321614 6.374293 2.768717 2.861123 4.231847 2.184846 3.650432 4.811977 1.092260 5.368259 5.397951 2.265125 2.851379 3.882637 3.192864 4.922823 2.529607 4.610397 4.909022 1.789727 0.000000 5.602712 8.751691 7.141938 8.448880 4.787539 2.532140 4.673400 3.261054 1.010694 5.583470 4.734072 6.197375 4.971953 6.896377 3.865794 6.296615 7.109037 2.101875 4.341464 5.711644 4.047744 6.474872 6.840825 4.238515 6.600705 7.113764 6.377428 7.695809 6.279569 0.000000 7.182064 9.171929 8.263891 9.111495 5.583447 3.261209 4.673588 2.532249 1.010619 4.787900 5.927156 6.831799 6.252245 7.453989 4.350609 7.404248 7.919593 2.102066 3.860076 6.932914 5.379962 6.880988 7.635626 5.460562 6.948029 8.276215 7.253130 8.646525 7.196555 1.759951 0.000000 9.182907 7.122167 9.090659 8.227124 5.583394 4.673480 3.261060 2.532248 4.787964 1.010630 6.830812 5.903519 7.451672 6.215793 4.350511 7.896279 7.378782 3.860113 2.101976 7.629051 6.897048 5.349993 6.911987 6.954442 5.420944 8.617743 7.162142 8.251086 7.242372 5.756000 4.670746 0.000000 8.744536 5.532765 8.411808 7.090382 4.787357 4.673102 2.531812 3.260931 5.583414 1.010645 6.187245 4.704409 6.880949 4.925217 3.865528 7.071783 6.256819 4.341330 2.101727 6.824777 6.482629 4.017931 5.683590 6.595183 4.191095 7.651632 6.234143 7.072894 6.351628 6.430133 5.755882 1.759900 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1513173 0.0864445 0.0716855</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-14.00103 -10.02137 -10.02130 -10.02126 -9.97579 -9.97542 -9.96801 -9.96792 -9.96158 -9.96083 -0.98208 -0.91483 -0.88256 -0.84944 -0.81125 -0.81061 -0.80378 -0.79969 -0.75588 -0.75209 -0.70946 -0.69522 -0.65577 -0.64967 -0.61820 -0.59451 -0.56417 -0.55999 -0.54664 -0.51618 -0.48874 -0.48555 -0.46048 -0.45817 -0.45043 -0.44744 -0.43447 -0.42857 -0.42790 -0.41430 -0.41395 -0.40382 -0.36773 -0.36107 -0.35312 -0.34455 -0.34448 -0.33851 -0.33791 -0.32846 -0.32465 -0.26803 -0.26446 -0.25617 -0.25595 -0.24832 -0.24780 -0.23852 -0.23751 -0.23040 -0.22821 -0.22728 -0.22322 -0.21887</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.06863 -0.06397 -0.04921 -0.04676 -0.03404 -0.02946 0.00796 0.01174 0.03038 0.03071 0.03431 0.04633 0.05247 0.05604 0.05773 0.05931 0.06682 0.07197 0.07449 0.07558 0.07823 0.09540 0.09818 0.10705 0.10934 0.11136 0.11648 0.12005 0.12889 0.13352 0.13483 0.15743 0.15779 0.16623 0.17084 0.17939 0.18000 0.18651 0.19010 0.20397 0.20727 0.21160 0.22730 0.23338 0.25974 0.26008 0.26556 0.27399 0.27842 0.28966 0.29213 0.29827 0.30079 0.31673 0.31950 0.33813 0.33871 0.34887 0.34962 0.35947 0.36968 0.37039 0.39556 0.39612 0.39727 0.40132 0.41023 0.41624 0.41925 0.42501 0.43132 0.43284 0.44039 0.44639 0.45204 0.45723 0.46080 0.46472 0.47396 0.48028 0.48616 0.49359 0.50032 0.51733 0.51809 0.51997 0.53609 0.54894 0.57508 0.57757 0.58251 0.58710 0.60117 0.63833 0.67096 0.68159 0.71231 0.73322 0.74322 0.76061 0.78441 0.78920 0.80874 0.81844 0.85737 0.85884 0.87883 0.91553 0.92594 0.92984 0.94251 0.96424 0.98762 0.99267 1.00584 1.05598 1.07517 1.07652 1.08669 1.14051 1.16935 1.17361 1.18989 1.22431 1.23463 1.25303 1.27502 1.31973 1.34774 1.39090 1.45774 1.47359 1.51058 1.54347 6.60710 6.83046 7.18633 7.31223 22.38935 22.44646 22.44811 22.45103 22.46804 22.57311 22.59367 22.62060 22.65294 31.43969 31.45198 31.49089 31.51042 31.53787 31.57859</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="222">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="222">-14.05517 -14.02270 -14.02264 -14.00447 -14.00439 -14.00103 -10.02137 -10.02130 -10.02126 -9.97579 -9.97542 -9.96801 -9.96792 -9.96158 -9.96083 -0.98208 -0.91483 -0.88256 -0.84944 -0.81125 -0.81061 -0.80378 -0.79969 -0.75588 -0.75209 -0.70946 -0.69522 -0.65577 -0.64967 -0.61820 -0.59451 -0.56417 -0.55999 -0.54664 -0.51618 -0.48874 -0.48555 -0.46048 -0.45817 -0.45043 -0.44744 -0.43447 -0.42857 -0.42790 -0.41430 -0.41395 -0.40382 -0.36773 -0.36107 -0.35312 -0.34455 -0.34448 -0.33851 -0.33791 -0.32846 -0.32465 -0.26803 -0.26446 -0.25617 -0.25595 -0.24832 -0.24780 -0.23852 -0.23751 -0.23040 -0.22821 -0.22728 -0.22322 -0.21887 -0.06863 -0.06397 -0.04921 -0.04676 -0.03404 -0.02946 0.00796 0.01174 0.03038 0.03071 0.03431 0.04633 0.05247 0.05604 0.05773 0.05931 0.06682 0.07197 0.07449 0.07558 0.07823 0.09540 0.09818 0.10705 0.10934 0.11136 0.11648 0.12005 0.12889 0.13352 0.13483 0.15743 0.15779 0.16623 0.17084 0.17939 0.18000 0.18651 0.19010 0.20397 0.20727 0.21160 0.22730 0.23338 0.25974 0.26008 0.26556 0.27399 0.27842 0.28966 0.29213 0.29827 0.30079 0.31673 0.31950 0.33813 0.33871 0.34887 0.34962 0.35947 0.36968 0.37039 0.39556 0.39612 0.39727 0.40132 0.41023 0.41624 0.41925 0.42501 0.43132 0.43284 0.44039 0.44639 0.45204 0.45723 0.46080 0.46472 0.47396 0.48028 0.48616 0.49359 0.50032 0.51733 0.51809 0.51997 0.53609 0.54894 0.57508 0.57757 0.58251 0.58710 0.60117 0.63833 0.67096 0.68159 0.71231 0.73322 0.74322 0.76061 0.78441 0.78920 0.80874 0.81844 0.85737 0.85884 0.87883 0.91553 0.92594 0.92984 0.94251 0.96424 0.98762 0.99267 1.00584 1.05598 1.07517 1.07652 1.08669 1.14051 1.16935 1.17361 1.18989 1.22431 1.23463 1.25303 1.27502 1.31973 1.34774 1.39090 1.45774 1.47359 1.51058 1.54347 6.60710 6.83046 7.18633 7.31223 22.38935 22.44646 22.44811 22.45103 22.46804 22.57311 22.59367 22.62060 22.65294 31.43969 31.45198 31.49089 31.51042 31.53787 31.57859</array>
                     <matrix cols="222"
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                            size="222">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.21323 0.77131 1.27345 1.19978 1.18668 0.44699 0.39554 0.38066 0.03197 0.02874 0.02445 1.21327 0.77137 1.27769 1.19914 1.18295 0.45062 0.39468 0.37752 0.03210 0.02864 0.02438 1.21338 0.77017 1.36017 1.01036 1.28934 0.53991 0.21647 0.47507 0.02251 0.02115 0.02031 1.21337 0.77015 1.36195 1.00453 1.29339 0.54145 0.21164 0.47837 0.02248 0.02110 0.02030 1.15910 0.83115 0.81261 0.69489 0.94777 1.06024 1.09725 0.03999 0.24920 0.23068 1.15954 0.83048 0.87249 0.70850 0.96947 1.02561 1.00881 -0.01853 0.26114 0.27869 1.15954 0.83047 0.87248 0.70863 0.97126 1.02583 1.00707 -0.01516 0.26187 0.27577 1.15958 0.83049 0.87945 0.69104 1.12850 0.93028 0.93642 0.30020 0.09162 0.13703 1.15909 0.83135 0.82275 0.72898 0.98691 1.06397 1.09141 0.18530 0.34781 0.38717 1.15909 0.83135 0.82275 0.72898 0.98740 1.06431 1.09067 0.18542 0.34803 0.38697 1.17425 0.81412 0.73369 0.63241 0.92304 0.83834 0.90409 0.15183 0.02285 0.17753 1.17428 0.81411 0.73391 0.63425 0.92238 0.83353 0.90083 0.14914 0.02007 0.17932 1.17448 0.81393 0.72655 0.73494 0.90590 0.84299 0.81697 0.23963 0.15197 0.07134 1.17448 0.81393 0.72621 0.73634 0.90940 0.84194 0.81494 0.24381 0.14920 0.07115 1.17434 0.81431 0.78177 0.21727 0.87100 0.85477 0.84218 -0.02908 0.16916 0.17751 1.17437 0.81413 0.72488 0.80690 0.95425 0.78889 0.88747 0.26839 0.13933 0.15483 1.17437 0.81413 0.72479 0.80660 0.95500 0.78661 0.88884 0.26742 0.13862 0.15506 1.17440 0.81427 0.78538 0.21345 0.89162 0.83213 0.82128 0.20081 0.11510 0.12837 1.17440 0.81428 0.78537 0.21306 0.89199 0.83217 0.82106 0.20244 0.11517 0.12605 0.51784 0.23652 0.50814 0.19835 0.50806 0.19878 0.51805 0.23688 0.51032 0.13384 0.51023 0.13287 0.51155 0.19280 0.51341 0.16872 0.51154 0.19298 0.51319 0.16983 0.49186 0.17777 0.49163 0.17744 0.49161 0.17740 0.49189 0.17761</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5370 -0.0090 -0.0057</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5370</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.9163 -169.1590 -150.2946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3085 -0.1225 9.6998</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.8737 -15.3690 3.4954 0.3085 -0.1225 9.6998</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">380.3446 2.7630 0.4812 190.5450 0.2930 0.4792 132.9184 0.3767 0.0582 25.5160</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4952.1144 -6478.6390 -1739.9071 14.1573 -4.1087 7.9066 220.7208 -4.0384 231.9640 -1951.3998 -1107.2161 -1317.6237 238.1875 0.8202 1.9608</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.33263"
                                 y3="3.629762"
                                 z3="1.531044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.309145"
                                 y3="-3.645648"
                                 z3="-1.521343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-1.782743"
                                 y3="4.216385"
                                 z3="-2.117445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-1.723072"
                                 y3="-4.235735"
                                 z3="2.1224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.668593"
                                 y3="-0.002441"
                                 z3="0.004238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.345934"
                                 y3="0.981324"
                                 z3="0.730557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.348921"
                                 y3="-0.968938"
                                 z3="-0.736204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.46656"
                                 y3="0.0144"
                                 z3="-0.009421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.400193"
                                 y3="1.864007"
                                 z3="1.422049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.405574"
                                 y3="-1.835872"
                                 z3="-1.440303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.398736"
                                 y3="0.983498"
                                 z3="0.826834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.395818"
                                 y3="-0.992299"
                                 z3="-0.816157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.400144"
                                 y3="2.403949"
                                 z3="0.194806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.37851"
                                 y3="-2.414587"
                                 z3="-0.188749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.723205"
                                 y3="0.003783"
                                 z3="-0.000902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.097337"
                                 y3="2.46519"
                                 z3="-1.157711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.064818"
                                 y3="-2.486324"
                                 z3="1.168894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.720478"
                                 y3="0.924496"
                                 z3="0.694383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.723202"
                                 y3="-0.901435"
                                 z3="-0.708607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.435914"
                                 y3="0.631361"
                                 z3="0.967349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.916154"
                                 y3="1.067675"
                                 z3="1.814925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.920929"
                                 y3="-1.068616"
                                 z3="-1.808662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.437499"
                                 y3="-0.64965"
                                 z3="-0.946737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.368592"
                                 y3="2.784374"
                                 z3="0.15452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.342992"
                                 y3="-2.784842"
                                 z3="-0.157433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.190597"
                                 y3="2.363346"
                                 z3="-1.082298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.675365"
                                 y3="1.704617"
                                 z3="-1.835463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.159702"
                                 y3="-2.396788"
                                 z3="1.101852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.646373"
                                 y3="-1.722128"
                                 z3="1.844799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.878924"
                                 y3="2.55431"
                                 z3="1.956425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.416814"
                                 y3="1.856336"
                                 z3="1.411484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.422153"
                                 y3="-1.82041"
                                 z3="-1.436083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.886305"
                                 y3="-2.530402"
                                 z3="-1.971139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 Br 4 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.7525</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,18,19,15,3,4,1,2,9,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,16.2,17.2,18.2/rA:33BrBrBrBrNN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s1s11;s2s12;s5s6s7;s3s13;s4s14;s6s8s9;s7s8s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.889816 0.000000 3.736038 7.902151 0.000000 7.911214 3.737453 9.456119 0.000000 4.277038 4.276887 4.851945 4.849672 0.000000 4.602916 6.311856 5.325915 6.210775 2.356619 0.000000 6.312074 4.600290 6.213110 5.317962 2.356424 2.440270 0.000000 7.005318 7.002902 7.046675 7.038508 4.135210 2.445314 2.445314 0.000000 5.999585 8.462647 6.702576 7.996574 4.695619 2.340356 4.109908 2.339777 0.000000 8.463395 5.994987 8.000437 6.689933 4.695424 4.109908 2.340332 2.339797 4.677841 0.000000 2.893230 5.269893 4.389510 5.387401 1.477109 2.746359 3.715470 5.030863 4.915210 6.014163 0.000000 5.267866 2.893391 5.382699 4.388860 1.477065 3.715470 2.746002 5.030605 6.014130 4.914727 2.569669 0.000000 2.039039 6.353666 2.962737 6.921367 2.522340 3.138764 4.449776 5.425538 4.984064 6.613970 1.554716 3.543525 0.000000 6.356271 2.038970 6.917591 2.962552 2.521839 4.449711 3.135042 5.422808 6.613398 4.978832 3.546661 1.554620 4.833826 0.000000 4.983243 4.982493 5.339058 5.335373 1.391821 1.370551 1.370539 2.743389 3.556893 3.556869 2.479440 2.479330 3.210562 3.209518 0.000000 2.939557 6.125311 2.021569 7.470048 3.079065 4.198039 4.883401 6.187236 6.102410 6.990066 2.573300 3.544435 1.522870 5.026711 3.918187 0.000000 6.132648 2.939576 7.470335 2.021486 3.078237 4.883641 4.193503 6.183703 6.989693 6.095587 3.549695 2.572956 5.030449 1.522944 3.916903 5.470982 0.000000 5.792441 7.147921 6.246753 6.957899 3.580687 1.376194 2.740957 1.371223 1.369010 3.556105 4.121766 4.785366 4.406573 5.360141 2.306564 5.386588 5.895584 0.000000 7.149071 5.789280 6.962791 6.237108 3.580588 2.740956 1.376215 1.371202 3.556076 1.369009 4.785491 4.121426 5.361315 4.402718 2.306568 5.896902 5.381637 2.302697 0.000000 3.052675 4.949996 4.774409 5.052813 2.110145 3.805381 4.448374 6.014476 5.982166 6.782847 1.104302 2.626588 2.193561 3.425269 3.363242 2.827268 3.146156 5.171927 5.636912 0.000000 2.941306 5.940246 5.111642 5.373251 2.117788 2.510051 3.973238 4.862696 4.406739 6.140394 1.102858 3.375820 2.155147 4.044086 2.667694 3.490674 3.790474 3.808045 4.846702 1.793997 0.000000 5.934753 2.941222 5.363703 5.111490 2.118256 3.973482 2.512434 4.864181 6.140836 4.409422 3.374213 1.102910 4.037603 2.155258 2.668560 3.780933 3.490590 4.847431 3.810219 3.590451 4.206441 0.000000 4.946085 3.053302 5.047530 4.773889 2.110038 4.448343 3.805686 6.014769 6.782939 5.982662 2.625215 1.104337 3.421066 2.193401 3.363276 3.140454 2.826333 5.637016 5.172325 2.303196 3.590330 1.793999 0.000000 2.543019 6.922387 3.035178 7.415464 2.806942 2.553901 4.222629 4.733711 4.081353 6.175311 2.180907 4.032452 1.100202 5.307256 2.991298 2.193716 5.629067 3.645950 4.887675 3.093538 2.450271 4.359437 4.157603 0.000000 6.925081 2.543029 7.411593 3.034362 2.806048 4.221966 2.548539 4.729731 6.173977 4.074070 4.035314 2.180727 5.307089 1.100167 2.989600 5.625044 2.193841 4.885656 3.640407 4.161238 4.365845 2.450714 3.093381 5.578005 0.000000 3.028114 6.089148 2.547025 7.481417 3.624640 5.077061 5.641908 7.140473 7.068211 7.827585 2.959651 3.814763 2.199629 5.187556 4.696254 1.100581 5.463932 6.337800 6.765461 2.787538 3.904582 4.178201 3.108646 3.109775 5.955508 0.000000 3.933389 5.396821 2.529827 7.138259 2.704096 4.029375 4.183608 5.712325 6.033082 6.205414 2.772068 2.896633 2.164903 4.446080 3.465774 1.102669 5.171249 5.131486 5.235333 3.096137 3.782516 2.874145 2.629307 2.614109 4.974559 1.815795 0.000000 6.098160 3.027251 7.482911 2.546989 3.625366 5.643603 5.073942 7.138355 7.828737 7.062580 3.821384 2.960175 5.192866 2.199684 4.696358 5.465627 1.100583 6.765610 6.334225 3.116352 4.188614 3.904771 2.787612 5.960887 3.109701 5.237399 5.258573 0.000000 5.404823 3.933206 7.140302 2.530053 2.702044 4.183789 4.025004 5.709268 6.205393 6.027189 2.901377 2.770580 4.450575 2.164848 3.464142 5.172240 1.102696 5.234259 5.127047 2.632908 2.883941 3.781683 3.093342 4.979792 2.614784 5.257721 5.028693 1.815848 0.000000 5.338337 8.800591 6.410153 8.204306 4.788830 2.515372 4.690889 3.265120 1.016758 5.575736 4.694870 6.207984 4.629938 6.886033 3.870845 5.871027 7.104138 2.067401 4.366786 5.737901 4.078323 6.460678 6.852595 3.721042 6.584503 6.790390 5.986814 7.855487 6.227254 0.000000 6.979565 9.171250 7.513833 8.678533 5.594350 3.264906 4.691130 2.512903 1.016705 4.773646 5.909677 6.845713 5.968013 7.374775 4.366868 7.028914 7.805709 2.064004 3.868902 6.975507 5.406043 6.885941 7.669601 5.034017 6.830650 8.021765 6.905095 8.694166 7.053750 1.774608 0.000000 9.172530 6.974894 8.683772 7.500693 5.594214 4.691179 3.264903 2.512977 4.773704 1.016705 6.845834 5.909219 7.375917 5.962934 4.366881 7.806895 7.022118 3.868992 2.064018 7.669469 6.885319 5.408562 6.976029 6.832664 5.027095 8.693846 7.054435 8.016100 6.899338 5.747073 4.650497 0.000000 8.800579 5.332803 8.206129 6.396216 4.788527 4.690855 2.515309 3.265127 5.575718 1.016759 6.207876 4.694285 6.885694 4.623740 3.870779 7.103118 5.863051 4.366787 2.067395 6.852552 6.460583 4.081452 5.738425 6.584802 3.712496 7.852869 6.225964 6.783459 5.979954 6.424960 5.747005 1.774600 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1661068 0.0759247 0.0690698</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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9591 NPrTT= 46134 LenC2= 9051 LenP2D= 28943.</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= 222 RedAO= T EigKep= 2.48D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-732.225791191992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.266065551561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040274359568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.516076463520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250010911960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.517796416566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001719953046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521229855672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003433439106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521472640720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242785048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521505206710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032565989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521508189408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002982698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521508293919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521508376246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521508377991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521508378240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521508378275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.521508378267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-732.521508378</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.945258709824e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.399724173204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.615059992031e+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=312082129.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169576 IEndB=      169576 NGot=  2818572288 MDV=  2512034832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2512034832 LenY=  2511985107</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=  24753 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">1.39156259e+00 -3.55808903e-03 -2.23246201e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">35 35 35 35 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009134015 0.009240298 0.018123903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008930290 -0.009066151 -0.018280301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003728036 0.019516071 -0.015387143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315543 -0.019502012 0.015168759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010593701 -0.007754751 -0.006727537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015824807 0.012193172 0.009691813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015704143 -0.012165338 -0.009357870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021110740 0.000035229 -0.000176136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016780330 -0.020539423 -0.018194406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016468103 0.020437357 0.018461763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006916128 0.003291704 0.013646507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004253267 0.002010174 -0.008168978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010756459 -0.000401792 -0.010672919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011664704 0.001222438 0.011001691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032516136 0.000648012 0.000825704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001137000 -0.006379060 0.003707526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001415480 0.006804078 -0.003906856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034436711 0.040733035 0.036919282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033923821 -0.040545434 -0.037338922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005679080 -0.004635806 -0.001326367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006375199 0.004704299 -0.000836024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006644784 -0.004553652 0.001218702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005629702 0.004852956 0.001593312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004258189 0.000620935 -0.000650117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004281461 -0.000620844 0.000559381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004448262 -0.002137548 0.002820584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005048840 -0.004911233 -0.000969734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004531404 0.002054114 -0.002818075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005083101 0.004891617 0.001112986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004041747 0.002842346 0.002550535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005179203 -0.001465213 -0.001379407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005184470 0.001474639 0.001303517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004087912 -0.002894217 -0.002515172</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040733035</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013072291</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">-732.543644359563</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543662795585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018436021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543662590051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543663052906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543663077405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543663084005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543663084473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543663084476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543663084488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-732.543663084</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.937456867589e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.380420307900e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.605986861898e+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=312082129.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169576 IEndB=      169576 NGot=  2818572288 MDV=  2512034832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2512034832 LenY=  2511985107</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-14.058491 -14.031401 -14.031400 -14.005152 -14.005140 -14.001628 -10.023136 -10.023129 -10.020855 -9.979713 -9.979628 -9.972561 -9.972497 -9.968236 -9.968211 -0.964459 -0.910166 -0.887938 -0.844525 -0.807352 -0.802644 -0.792660 -0.783842 -0.745046 -0.742023 -0.706219 -0.689978 -0.654315 -0.650619 -0.614657 -0.593838 -0.562287 -0.556552 -0.545657 -0.514954 -0.492721 -0.482947 -0.454961 -0.454055 -0.443923 -0.443023 -0.436494 -0.423917 -0.419721 -0.414563 -0.409750 -0.397564 -0.365598 -0.359894 -0.348629 -0.342185 -0.339316 -0.339160 -0.336219 -0.323794 -0.322031 -0.260226 -0.257274 -0.253714 -0.253487 -0.249815 -0.249698 -0.243553 -0.242708 -0.232384 -0.228424 -0.225564 -0.223288 -0.217524 -0.078357 -0.073032 -0.060731 -0.057402 -0.047385 -0.046158 0.011478 0.013497 0.026803 0.030486 0.031671 0.048812 0.050994 0.054855 0.055931 0.058550 0.060345 0.063513 0.067323 0.069752 0.074431 0.087360 0.098046 0.099958 0.102077 0.106787 0.111899 0.113782 0.125834 0.135090 0.139405 0.149548 0.150210 0.168326 0.170580 0.173240 0.175609 0.183119 0.185080 0.193731 0.208278 0.217222 0.226175 0.235270 0.255487 0.259169 0.264684 0.270053 0.270392 0.280184 0.282377 0.298073 0.298463 0.320200 0.322065 0.333356 0.338475 0.339826 0.356679 0.357185 0.373560 0.373870 0.375379 0.377395 0.393055 0.394537 0.395286 0.404051 0.418906 0.419802 0.427352 0.428515 0.434775 0.443077 0.450040 0.455712 0.461297 0.462786 0.477071 0.479679 0.480741 0.481182 0.498843 0.506008 0.507177 0.511837 0.534208 0.539304 0.540852 0.554172 0.576483 0.581564 0.607936 0.638195 0.674237 0.682876 0.717323 0.735686 0.740541 0.742352 0.773466 0.785031 0.809309 0.837724 0.846577 0.859181 0.874251 0.901420 0.918723 0.920038 0.950392 0.951649 0.954598 0.984063 1.004494 1.043946 1.051407 1.091349 1.091912 1.136678 1.161430 1.169622 1.177708 1.200961 1.220104 1.249139 1.255204 1.326816 1.348839 1.397448 1.434452 1.463305 1.523088 1.537687 6.455056 6.586416 6.820458 6.904106 22.377882 22.436236 22.442174 22.444954 22.456505 22.558555 22.586403 22.606630 22.629285 31.437947 31.447263 31.491560 31.510041 31.538849 31.576588</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.937456867589D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2171.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 14:21:48 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Br Br Br N N N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.047216 0.047628 0.061145 0.061260 -0.122878 -0.096181 -0.097766 -0.084614 -0.604741 -0.604974 -0.372150 -0.361803 -0.478702 -0.481406 0.126757 -0.713437 -0.711443 0.023177 0.024014 0.245640 0.293503 0.293161 0.245065 0.355845 0.356904 0.295643 0.317874 0.295489 0.316983 0.330373 0.330927 0.330989 0.330504</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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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               size="222">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Br Br Br N N N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.002949 0.002782 0.024853 0.024759 -0.129819 -0.151146 -0.151349 -0.130381 -0.587387 -0.587400 -0.362216 -0.361743 -0.429753 -0.430034 0.160966 -0.660778 -0.660739 0.056378 0.056486 0.239792 0.282253 0.282081 0.239641 0.358717 0.359018 0.297442 0.302579 0.297493 0.302459 0.338220 0.337822 0.337816 0.338239</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">1.28404225e+00 6.37930871e-03 -1.50149908e-03</array>
                  </module>
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               <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">3.2637 0.0162 -0.0038</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.1944 -174.3880 -152.5782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2178 -0.1144 10.6831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.1925 -20.0011 1.8086 0.2178 -0.1144 10.6831</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">306.7928 2.4577 -0.6366 186.5818 -0.1998 -0.2978 109.5503 0.3182 -0.1897 31.1213</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3975.6997 -7600.6639 -1897.3414 13.0070 -2.3511 11.2645 321.3499 -0.5157 300.0362 -1923.6337 -984.3682 -1515.6372 237.5709 0.9914 2.7897</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">-732.5436631</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.516E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.489E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.5256804,-14.8703641,1.3446838,0.16192,-0.0850378,7.9426293</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14Br4N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2840423 0.0063793 -0.0015015</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.33263015"
                        y3="3.62976156"
                        z3="1.53104438">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013635 -0.000005127 -0.000019385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011235 0.000001171 0.000013120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009199 0.000011617 0.000016579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004865 -0.000011580 -0.000009233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025965 0.000086073 -0.000053915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000051883 0.000036348 -0.000063166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005387 0.000003732 0.000011538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000050951 0.000006532 -0.000002311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023822 -0.000011869 -0.000080345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018300 0.000016809 0.000073637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000025381 0.000024767 -0.000045164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000073044 -0.000090345 0.000057744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000027005 -0.000031006 0.000064986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013523 0.000037537 -0.000037966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026906 -0.000057554 0.000096194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000035587 0.000038538 -0.000017431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000030619 -0.000040532 -0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000048105 -0.000064898 0.000214439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000039247 0.000058346 -0.000223709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005305 -0.000012712 0.000007210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011749 -0.000024321 0.000022985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000024554 0.000015986 -0.000011754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000017579 0.000014535 -0.000013263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001184 0.000016264 -0.000002177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000141 -0.000001503 -0.000006965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004528 0.000002888 0.000024698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026642 -0.000005729 0.000014267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001314 -0.000004460 -0.000018702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000027740 -0.000012467 -0.000007671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000014623 0.000000390 -0.000005519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006157 -0.000012670 -0.000000414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005596 0.000012026 0.000003718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000014887 0.000003216 0.000000379</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.30914506"
                        y3="-3.64564763"
                        z3="-1.52134342"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-1.7827434"
                        y3="4.21638524"
                        z3="-2.11744531"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.7230718"
                        y3="-4.23573548"
                        z3="2.12240017"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.66859293"
                        y3="-0.00244131"
                        z3="0.00423752"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.34593427"
                        y3="0.98132364"
                        z3="0.73055722"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.34892117"
                        y3="-0.96893817"
                        z3="-0.7362038"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.46656011"
                        y3="0.01440022"
                        z3="-0.00942096"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.40019252"
                        y3="1.8640071"
                        z3="1.42204883"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.40557433"
                        y3="-1.83587245"
                        z3="-1.44030324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39873603"
                        y3="0.9834983"
                        z3="0.82683364"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.39581768"
                        y3="-0.99229889"
                        z3="-0.816157"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.40014352"
                        y3="2.40394941"
                        z3="0.19480585"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.37851012"
                        y3="-2.41458712"
                        z3="-0.1887488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72320472"
                        y3="0.00378327"
                        z3="-0.00090242"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.09733681"
                        y3="2.46519022"
                        z3="-1.1577113"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.06481752"
                        y3="-2.48632389"
                        z3="1.1688944"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.72047841"
                        y3="0.92449648"
                        z3="0.69438325"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.72320246"
                        y3="-0.90143477"
                        z3="-0.70860711"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.43591437"
                        y3="0.63136133"
                        z3="0.96734855"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9161541"
                        y3="1.06767524"
                        z3="1.81492503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9209294"
                        y3="-1.06861582"
                        z3="-1.80866245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.43749937"
                        y3="-0.64964979"
                        z3="-0.94673651"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.36859174"
                        y3="2.7843742"
                        z3="0.15451974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.34299207"
                        y3="-2.78484174"
                        z3="-0.15743314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.19059737"
                        y3="2.3633463"
                        z3="-1.08229824"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.67536546"
                        y3="1.70461662"
                        z3="-1.83546313"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.15970204"
                        y3="-2.39678816"
                        z3="1.10185168"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.64637278"
                        y3="-1.72212786"
                        z3="1.84479918"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.87892384"
                        y3="2.55431005"
                        z3="1.95642517"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.41681386"
                        y3="1.85633557"
                        z3="1.41148432"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.4221534"
                        y3="-1.82040974"
                        z3="-1.43608325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.88630464"
                        y3="-2.53040195"
                        z3="-1.97113886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">511.7525</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,18,19,15,3,4,1,2,9,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,16.2,17.2,18.2/rA:33BrBrBrBrNN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s1s11;s2s12;s5s6s7;s3s13;s4s14;s6s8s9;s7s8s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s9;s9;s10;s10;/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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14Br4N6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-2.33263"
                        y3="3.62976"
                        z3="1.53104"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-2.30915"
                        y3="-3.64565"
                        z3="-1.52134"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-1.78274"
                        y3="4.21638"
                        z3="-2.11745"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-1.72307"
                        y3="-4.23574"
                        z3="2.1224"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.66859"
                        y3="-0.00244"
                        z3="0.00424"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.34593"
                        y3="0.98132"
                        z3="0.73056"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.34892"
                        y3="-0.96894"
                        z3="-0.7362"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.46656"
                        y3="0.0144"
                        z3="-0.00942"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.40019"
                        y3="1.86401"
                        z3="1.42205"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.40557"
                        y3="-1.83587"
                        z3="-1.4403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39874"
                        y3="0.9835"
                        z3="0.82683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.39582"
                        y3="-0.9923"
                        z3="-0.81616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.40014"
                        y3="2.40395"
                        z3="0.19481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.37851"
                        y3="-2.41459"
                        z3="-0.18875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72321"
                        y3="0.00378"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.09734"
                        y3="2.46519"
                        z3="-1.15771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.06482"
                        y3="-2.48632"
                        z3="1.16889"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.72048"
                        y3="0.9245"
                        z3="0.69438"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7232"
                        y3="-0.90144"
                        z3="-0.70861"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.43591"
                        y3="0.63136"
                        z3="0.96735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.91615"
                        y3="1.06767"
                        z3="1.81493"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.92093"
                        y3="-1.06862"
                        z3="-1.80866"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.4375"
                        y3="-0.64965"
                        z3="-0.94674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.36859"
                        y3="2.78437"
                        z3="0.15452"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.34299"
                        y3="-2.78484"
                        z3="-0.15743"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.1906"
                        y3="2.36335"
                        z3="-1.0823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.67537"
                        y3="1.70462"
                        z3="-1.83546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1597"
                        y3="-2.39679"
                        z3="1.10185"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.64637"
                        y3="-1.72213"
                        z3="1.8448"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.87892"
                        y3="2.55431"
                        z3="1.95643"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.41681"
                        y3="1.85634"
                        z3="1.41148"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.42215"
                        y3="-1.82041"
                        z3="-1.43608"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.88631"
                        y3="-2.5304"
                        z3="-1.97114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 Br 4 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">511.7525</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/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,18,19,15,3,4,1,2,9,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,16.2,17.2,18.2/rA:33BrBrBrBrNN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s1s11;s2s12;s5s6s7;s3s13;s4s14;s6s8s9;s7s8s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s9;s9;s10;s10;/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-13733.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=000030824-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000030824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 79 79 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000334 0.000078 0.116620 0.030154</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">-2.106447e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1348.1441444949</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.33263"
                                 y3="3.629762"
                                 z3="1.531044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-2.309145"
                                 y3="-3.645648"
                                 z3="-1.521343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-1.782743"
                                 y3="4.216385"
                                 z3="-2.117445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-1.723072"
                                 y3="-4.235735"
                                 z3="2.1224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.668593"
                                 y3="-0.002441"
                                 z3="0.004238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.345934"
                                 y3="0.981324"
                                 z3="0.730557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.348921"
                                 y3="-0.968938"
                                 z3="-0.736204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.46656"
                                 y3="0.0144"
                                 z3="-0.009421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.400193"
                                 y3="1.864007"
                                 z3="1.422049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.405574"
                                 y3="-1.835872"
                                 z3="-1.440303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.398736"
                                 y3="0.983498"
                                 z3="0.826834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.395818"
                                 y3="-0.992299"
                                 z3="-0.816157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.400144"
                                 y3="2.403949"
                                 z3="0.194806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.37851"
                                 y3="-2.414587"
                                 z3="-0.188749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.723205"
                                 y3="0.003783"
                                 z3="-0.000902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.097337"
                                 y3="2.46519"
                                 z3="-1.157711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.064818"
                                 y3="-2.486324"
                                 z3="1.168894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.720478"
                                 y3="0.924496"
                                 z3="0.694383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.723202"
                                 y3="-0.901435"
                                 z3="-0.708607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.435914"
                                 y3="0.631361"
                                 z3="0.967349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.916154"
                                 y3="1.067675"
                                 z3="1.814925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.920929"
                                 y3="-1.068616"
                                 z3="-1.808662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.437499"
                                 y3="-0.64965"
                                 z3="-0.946737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.368592"
                                 y3="2.784374"
                                 z3="0.15452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.342992"
                                 y3="-2.784842"
                                 z3="-0.157433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.190597"
                                 y3="2.363346"
                                 z3="-1.082298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.675365"
                                 y3="1.704617"
                                 z3="-1.835463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.159702"
                                 y3="-2.396788"
                                 z3="1.101852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.646373"
                                 y3="-1.722128"
                                 z3="1.844799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.878924"
                                 y3="2.55431"
                                 z3="1.956425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.416814"
                                 y3="1.856336"
                                 z3="1.411484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.422153"
                                 y3="-1.82041"
                                 z3="-1.436083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.886305"
                                 y3="-2.530402"
                                 z3="-1.971139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 Br 4 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.7525</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,18,19,15,3,4,1,2,9,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,16.2,17.2,18.2/rA:33BrBrBrBrNN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s1s11;s2s12;s5s6s7;s3s13;s4s14;s6s8s9;s7s8s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.889817 0.000000 3.736037 7.902152 0.000000 7.911214 3.737452 9.456119 0.000000 4.277038 4.276887 4.851944 4.849672 0.000000 4.602916 6.311856 5.325914 6.210775 2.356619 0.000000 6.312074 4.600290 6.213109 5.317962 2.356424 2.440270 0.000000 7.005318 7.002901 7.046675 7.038508 4.135210 2.445315 2.445314 0.000000 5.999586 8.462647 6.702576 7.996574 4.695619 2.340357 4.109909 2.339777 0.000000 8.463394 5.994987 8.000436 6.689933 4.695424 4.109908 2.340331 2.339797 4.677841 0.000000 2.893231 5.269893 4.389510 5.387400 1.477108 2.746359 3.715469 5.030863 4.915211 6.014163 0.000000 5.267866 2.893392 5.382699 4.388860 1.477066 3.715470 2.746003 5.030605 6.014131 4.914727 2.569670 0.000000 2.039039 6.353666 2.962737 6.921366 2.522339 3.138763 4.449776 5.425538 4.984064 6.613969 1.554716 3.543524 0.000000 6.356272 2.038970 6.917591 2.962552 2.521839 4.449711 3.135042 5.422807 6.613398 4.978831 3.546660 1.554620 4.833826 0.000000 4.983243 4.982493 5.339058 5.335372 1.391821 1.370551 1.370538 2.743389 3.556893 3.556868 2.479440 2.479330 3.210562 3.209518 0.000000 2.939557 6.125311 2.021569 7.470047 3.079064 4.198039 4.883400 6.187236 6.102411 6.990066 2.573300 3.544435 1.522869 5.026711 3.918187 0.000000 6.132649 2.939575 7.470335 2.021485 3.078237 4.883641 4.193504 6.183704 6.989693 6.095587 3.549695 2.572955 5.030448 1.522944 3.916903 5.470982 0.000000 5.792440 7.147920 6.246752 6.957899 3.580686 1.376194 2.740956 1.371223 1.369011 3.556104 4.121765 4.785366 4.406573 5.360140 2.306563 5.386588 5.895584 0.000000 7.149071 5.789280 6.962790 6.237107 3.580588 2.740956 1.376215 1.371202 3.556077 1.369008 4.785491 4.121426 5.361315 4.402718 2.306568 5.896902 5.381637 2.302697 0.000000 3.052676 4.949996 4.774409 5.052812 2.110145 3.805380 4.448373 6.014476 5.982166 6.782847 1.104302 2.626588 2.193561 3.425269 3.363242 2.827268 3.146155 5.171926 5.636911 0.000000 2.941306 5.940246 5.111642 5.373250 2.117787 2.510050 3.973238 4.862696 4.406739 6.140393 1.102858 3.375820 2.155147 4.044086 2.667694 3.490674 3.790474 3.808045 4.846702 1.793997 0.000000 5.934753 2.941223 5.363703 5.111489 2.118256 3.973481 2.512433 4.864180 6.140836 4.409422 3.374213 1.102910 4.037603 2.155258 2.668560 3.780933 3.490590 4.847430 3.810218 3.590451 4.206441 0.000000 4.946086 3.053302 5.047530 4.773889 2.110038 4.448343 3.805686 6.014768 6.782939 5.982661 2.625215 1.104336 3.421066 2.193401 3.363276 3.140454 2.826333 5.637015 5.172324 2.303197 3.590330 1.793999 0.000000 2.543019 6.922387 3.035178 7.415463 2.806942 2.553900 4.222628 4.733711 4.081353 6.175311 2.180907 4.032452 1.100203 5.307256 2.991298 2.193716 5.629067 3.645950 4.887675 3.093538 2.450270 4.359437 4.157603 0.000000 6.925082 2.543029 7.411593 3.034362 2.806049 4.221967 2.548539 4.729730 6.173977 4.074070 4.035315 2.180727 5.307089 1.100167 2.989600 5.625044 2.193842 4.885655 3.640407 4.161238 4.365844 2.450714 3.093381 5.578005 0.000000 3.028114 6.089148 2.547025 7.481416 3.624640 5.077060 5.641908 7.140473 7.068211 7.827584 2.959651 3.814763 2.199628 5.187556 4.696254 1.100580 5.463931 6.337799 6.765461 2.787539 3.904581 4.178201 3.108646 3.109774 5.955507 0.000000 3.933389 5.396822 2.529827 7.138259 2.704096 4.029375 4.183608 5.712325 6.033082 6.205413 2.772068 2.896634 2.164903 4.446080 3.465774 1.102669 5.171249 5.131486 5.235332 3.096138 3.782516 2.874146 2.629307 2.614108 4.974560 1.815794 0.000000 6.098160 3.027251 7.482910 2.546988 3.625366 5.643603 5.073942 7.138354 7.828737 7.062579 3.821383 2.960175 5.192866 2.199685 4.696358 5.465627 1.100583 6.765610 6.334225 3.116351 4.188614 3.904771 2.787613 5.960887 3.109701 5.237398 5.258574 0.000000 5.404824 3.933206 7.140302 2.530052 2.702044 4.183789 4.025004 5.709268 6.205394 6.027189 2.901377 2.770580 4.450575 2.164848 3.464142 5.172240 1.102696 5.234259 5.127046 2.632908 2.883941 3.781683 3.093342 4.979792 2.614784 5.257720 5.028693 1.815847 0.000000 5.338337 8.800591 6.410152 8.204305 4.788829 2.515372 4.690889 3.265120 1.016758 5.575735 4.694870 6.207984 4.629939 6.886033 3.870845 5.871027 7.104138 2.067401 4.366786 5.737901 4.078324 6.460678 6.852595 3.721042 6.584503 6.790390 5.986814 7.855487 6.227254 0.000000 6.979565 9.171250 7.513832 8.678533 5.594351 3.264906 4.691130 2.512903 1.016705 4.773646 5.909677 6.845714 5.968014 7.374775 4.366868 7.028914 7.805709 2.064005 3.868903 6.975507 5.406043 6.885941 7.669601 5.034017 6.830651 8.021765 6.905094 8.694166 7.053751 1.774608 0.000000 9.172530 6.974893 8.683771 7.500692 5.594214 4.691180 3.264903 2.512976 4.773704 1.016705 6.845834 5.909218 7.375917 5.962934 4.366880 7.806895 7.022118 3.868991 2.064018 7.669469 6.885318 5.408561 6.976028 6.832664 5.027095 8.693845 7.054434 8.016099 6.899337 5.747072 4.650498 0.000000 8.800579 5.332803 8.206129 6.396216 4.788528 4.690855 2.515310 3.265126 5.575718 1.016759 6.207876 4.694286 6.885694 4.623740 3.870779 7.103118 5.863051 4.366787 2.067395 6.852552 6.460583 4.081452 5.738425 6.584803 3.712496 7.852869 6.225964 6.783460 5.979955 6.424960 5.747005 1.774599 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14Br4N6</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="-3.468949"
                                 y3="-1.419424"
                                 z3="1.889327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="3.460868"
                                 y3="-1.43854"
                                 z3="-1.882474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-4.41791"
                                 y3="-0.865427"
                                 z3="-1.681462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="4.419516"
                                 y3="-0.856617"
                                 z3="1.682761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.0002"
                                 y3="0.223316"
                                 z3="0.002672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.893216"
                                 y3="2.243513"
                                 z3="0.823809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.898865"
                                 y3="2.235194"
                                 z3="-0.83248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.006531"
                                 y3="4.358499"
                                 z3="-0.010969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.689352"
                                 y3="4.302848"
                                 z3="1.600068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.702382"
                                 y3="4.286795"
                                 z3="-1.621434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.901891"
                                 y3="-0.501113"
                                 z3="0.920977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.897789"
                                 y3="-0.509621"
                                 z3="-0.913221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.378911"
                                 y3="-0.493988"
                                 z3="0.435689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.376264"
                                 y3="-0.500856"
                                 z3="-0.432721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.001723"
                                 y3="1.615127"
                                 z3="-0.002403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.580606"
                                 y3="-1.190567"
                                 z3="-0.903425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.580733"
                                 y3="-1.187816"
                                 z3="0.911019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.832202"
                                 y3="3.617702"
                                 z3="0.781496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.842628"
                                 y3="3.609847"
                                 z3="-0.798787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.543503"
                                 y3="-1.540385"
                                 z3="1.025637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.882955"
                                 y3="-0.018214"
                                 z3="1.912312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.876252"
                                 y3="-0.035018"
                                 z3="-1.908559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.537544"
                                 y3="-1.549229"
                                 z3="-1.008074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.75535"
                                 y3="0.539809"
                                 z3="0.433605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.753909"
                                 y3="0.532443"
                                 z3="-0.439411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.478134"
                                 y3="-2.284425"
                                 z3="-0.838224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.889914"
                                 y3="-0.772993"
                                 z3="-1.654728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.478406"
                                 y3="-2.282139"
                                 z3="0.85383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.891223"
                                 y3="-0.764967"
                                 z3="1.660493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.325208"
                                 y3="3.785587"
                                 z3="2.201671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.676773"
                                 y3="5.319407"
                                 z3="1.588351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.693441"
                                 y3="5.303447"
                                 z3="-1.616104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.336644"
                                 y3="3.763511"
                                 z3="-2.219501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 Br 4 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.7525</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,12,13,14,18,19,15,3,4,1,2,9,10,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:7.3,8.3,9.3,16.2,17.2,18.2/rA:33BrBrBrBrNN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s1s11;s2s12;s5s6s7;s3s13;s4s14;s6s8s9;s7s8s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s17;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1661069 0.0759247 0.0690698</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= 9591 NPrTT= 46134 LenC2= 9051 LenP2D= 28943.</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= 222 RedAO= T EigKep= 2.48D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-732.269964987768</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.297418027355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027453039586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.534590356010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237172328656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.532878249857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001712106154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.542198518797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009320268940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543644438481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001445919684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543713251852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068813371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543721206989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007955136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543721758503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543721859817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543721867033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543721868189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543721868341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.543721868369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-732.543721868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.937455236685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.380419825682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.605986435650e+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=312082489.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169936 IEndB=      169936 NGot=  2818572288 MDV=  2512034472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2512034472 LenY=  2511984747</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571732 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=311922589.</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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.42D+02 7.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 100 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.55D+01 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.62D-01 9.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.25D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.88D-08 2.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 5.15D-12 2.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 9.99D-16 2.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 486 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 214.71 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">246.636 -0.029 210.033 -30.149 0.085 187.469</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">394.441 -0.105 344.585 -84.627 0.180 326.881</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">PT2281.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 14:26:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.05849 -14.03141 -14.03141 -14.00516 -14.00515 -14.00165 -10.02315 -10.02315 -10.02087 -9.97971 -9.97963 -9.97256 -9.97249 -9.96824 -9.96821 -0.96447 -0.91017 -0.88795 -0.84453 -0.80736 -0.80265 -0.79266 -0.78384 -0.74504 -0.74202 -0.70622 -0.68998 -0.65431 -0.65062 -0.61467 -0.59384 -0.56229 -0.55655 -0.54566 -0.51496 -0.49273 -0.48295 -0.45496 -0.45406 -0.44393 -0.44302 -0.43650 -0.42392 -0.41973 -0.41457 -0.40975 -0.39756 -0.36560 -0.35989 -0.34863 -0.34218 -0.33932 -0.33916 -0.33622 -0.32380 -0.32205 -0.26022 -0.25727 -0.25372 -0.25349 -0.24981 -0.24969 -0.24354 -0.24270 -0.23240 -0.22844 -0.22558 -0.22329 -0.21753</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.07835 -0.07303 -0.06073 -0.05740 -0.04739 -0.04616 0.01148 0.01348 0.02679 0.03049 0.03167 0.04879 0.05099 0.05485 0.05595 0.05855 0.06033 0.06349 0.06730 0.06974 0.07443 0.08736 0.09804 0.09995 0.10208 0.10677 0.11189 0.11379 0.12584 0.13508 0.13940 0.14954 0.15020 0.16832 0.17057 0.17324 0.17560 0.18308 0.18507 0.19373 0.20821 0.21710 0.22617 0.23511 0.25548 0.25916 0.26467 0.27004 0.27036 0.28018 0.28235 0.29806 0.29844 0.32019 0.32206 0.33337 0.33853 0.33981 0.35664 0.35716 0.37355 0.37386 0.37538 0.37738 0.39298 0.39453 0.39530 0.40406 0.41886 0.41980 0.42734 0.42849 0.43476 0.44306 0.45004 0.45569 0.46128 0.46276 0.47708 0.47965 0.48072 0.48119 0.49882 0.50598 0.50718 0.51184 0.53428 0.53930 0.54082 0.55416 0.57648 0.58151 0.60792 0.63819 0.67419 0.68289 0.71725 0.73570 0.74053 0.74232 0.77348 0.78500 0.80932 0.83771 0.84658 0.85917 0.87425 0.90141 0.91872 0.92003 0.95039 0.95165 0.95461 0.98404 1.00450 1.04393 1.05141 1.09135 1.09191 1.13667 1.16141 1.16962 1.17771 1.20096 1.22012 1.24915 1.25521 1.32683 1.34885 1.39733 1.43445 1.46322 1.52312 1.53765 6.45507 6.58643 6.82048 6.90413 22.37787 22.43624 22.44216 22.44495 22.45649 22.55856 22.58640 22.60663 22.62929 31.43793 31.44725 31.49155 31.51003 31.53884 31.57658</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Br Br Br N N N N N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.002931 0.002770 0.024860 0.024758 -0.129572 -0.150932 -0.151120 -0.130314 -0.587400 -0.587411 -0.362404 -0.361952 -0.429643 -0.429937 0.160553 -0.660799 -0.660725 0.056255 0.056363 0.239833 0.282278 0.282113 0.239689 0.358705 0.359007 0.297443 0.302570 0.297486 0.302441 0.338242 0.337830 0.337824 0.338258</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 Br Br Br N N N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.002931 0.002770 0.024860 0.024758 -0.129572 -0.150932 -0.151120 -0.130314 0.088672 0.088672 0.159707 0.159849 -0.070938 -0.070930 0.160553 -0.060786 -0.060799 0.056255 0.056363</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">1.07685444e-03 1.28430555e+00 -1.41651145e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46635715e+02 -2.94319245e-02 2.10032755e+02 -3.01492682e+01 8.48612990e-02 1.87468667e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.7678 0.0001 0.0004 0.0004 1.9477 3.3565 18.2420 19.6728 26.2804</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        inline="InChI=1S/C9H14Br4N6/c10-1-5(12)3-19(4-6(13)2-11)9-17-7(14)16-8(15)18-9/h5-6H,1-4,14-15H2">
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         </module>
      </module>
   </module>
</module>
