<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038559</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="6.4141"
                        y3="0.3726"
                        z3="-0.7443"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.9623"
                        y3="2.4828"
                        z3="0.9417"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0366"
                        y3="-1.0535"
                        z3="0.2344"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3603"
                        y3="-1.3612"
                        z3="-0.0487"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1947"
                        y3="-0.0802"
                        z3="-0.0598"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.6704"
                        y3="-0.3867"
                        z3="-0.3475"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5894"
                        y3="-0.1729"
                        z3="-0.7962"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8263"
                        y3="-2.2824"
                        z3="0.3290"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.5508"
                        y3="0.8651"
                        z3="-0.3794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0129"
                        y3="0.2159"
                        z3="-0.4972"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2696"
                        y3="-3.2122"
                        z3="1.3938"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.5177"
                        y3="1.6087"
                        z3="0.9485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3149"
                        y3="1.3483"
                        z3="0.2485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0233"
                        y3="-0.5990"
                        z3="-0.9936"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.6478"
                        y3="1.6714"
                        z3="0.5022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.3563"
                        y3="-0.2760"
                        z3="-0.7397"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6686"
                        y3="0.8592"
                        z3="0.0082"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4676"
                        y3="-1.8906"
                        z3="-1.0046"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7966"
                        y3="-1.9957"
                        z3="0.7294"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0870"
                        y3="0.4194"
                        z3="0.9092"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8846"
                        y3="0.6222"
                        z3="-0.8368"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0469"
                        y3="-1.0876"
                        z3="0.4094"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7478"
                        y3="-0.9067"
                        z3="-1.3114"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.5536"
                        y3="-0.6687"
                        z3="-1.7783"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0282"
                        y3="0.7485"
                        z3="-0.9510"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8436"
                        y3="-2.0681"
                        z3="0.6675"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8829"
                        y3="-2.8166"
                        z3="-0.6276"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2592"
                        y3="1.5298"
                        z3="-1.1988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6362"
                        y3="-3.7313"
                        z3="1.0653"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.0606"
                        y3="-2.6828"
                        z3="2.3300"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.0062"
                        y3="-3.9918"
                        z3="1.6202"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.2429"
                        y3="2.4308"
                        z3="0.9587"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7587"
                        y3="0.9481"
                        z3="1.7889"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.5365"
                        y3="2.0558"
                        z3="1.1343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.8028"
                        y3="-1.4777"
                        z3="-1.5934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.9107"
                        y3="2.5520"
                        z3="1.0828"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.1513"
                        y3="-0.9060"
                        z3="-1.1278"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.7066"
                        y3="1.1111"
                        z3="0.2049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 Br 2 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.9644999999998</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/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9399.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=000038559.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000038559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">9 13 4 7 8 5 18 19 6 20 21 9 22 23 10 24 25 11 26 27 12 28 13 14 29 30 31 32 33 34 15 16 35 17 36 17 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.9615 1.8966 1.4581 1.464 1.4638 1.5288 1.098 1.0947 1.5344 1.0955 1.0924 1.5307 1.0981 1.0979 1.5056 1.1007 1.0899 1.5193 1.0933 1.0971 1.5223 1.0947 1.3891 1.3897 1.0945 1.0956 1.0962 1.0963 1.0958 1.0942 1.3948 1.3949 1.0865 1.3949 1.087 1.3948 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 9 9 22 3 3 3 10 10 24 3 3 3 11 11 26 1 1 1 6 6 12 7 7 13 8 8 8 29 29 30 9 9 9 32 32 33 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 8 8 5 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 12 28 12 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 10 15 15 16 35 35 17 36 36 17 37 37 16 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">110.6099 110.6228 110.2898 110.3316 111.3708 111.4769 110.142 105.8601 107.4817 111.0318 108.7862 112.8926 110.5784 105.5508 107.9393 113.185 109.147 109.0874 109.8239 109.1759 106.1795 111.8722 110.1748 114.4612 108.92 107.2607 103.7284 111.186 110.9416 112.3495 104.1171 109.3906 108.5048 110.1756 107.7928 105.4416 111.6405 111.0365 110.5213 121.5112 117.7122 120.7766 112.5299 111.9041 109.4982 109.1335 106.3085 107.1782 111.1023 111.6998 111.5449 107.4247 106.5712 108.2604 121.9237 118.456 119.6204 119.6033 121.5911 118.7965 120.0032 121.0595 118.9372 120.0015 120.0105 119.9875 119.9949 120.0147 119.9903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 7 7 14 14 7 7 13 13 2 2 10 10 10 10 35 35 13 13 36 36 14 14 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">5 18 19 5 18 19 10 24 25 10 24 25 11 26 27 11 26 27 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 1 12 28 1 12 28 1 12 28 13 14 13 14 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 15 2 15 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">61.0128 -61.6256 178.3341 -176.4822 60.8794 -59.1609 -177.3056 61.3798 -55.0377 59.9952 -61.3193 -177.7369 57.3041 172.6711 -65.676 179.9957 -64.6372 57.0157 179.6331 57.7251 -62.0631 -57.0112 -178.9193 61.2925 58.8909 -63.0171 177.1947 179.6095 -57.7592 57.8525 -59.5335 63.0978 178.7095 56.9527 179.584 -64.8043 179.7363 59.9994 -63.8254 57.4817 -62.2552 173.92 -58.5563 -178.2933 57.882 89.9877 -90.0025 -147.9757 32.034 -36.3091 143.7007 -76.1493 47.1667 165.8561 164.3298 -72.3542 46.3352 48.5147 171.8308 -69.4798 51.879 -68.0569 170.6322 173.0113 53.0754 -68.2355 -62.8737 177.1904 55.8794 -0.0002 -179.9864 179.9898 0.0036 179.9764 -1.1316 -0.0139 178.8781 -179.9781 0.024 0.0086 -179.9893 0.0121 179.7554 -178.9109 0.8324 -0.0103 -179.9461 179.9877 0.0518 -0.0001 179.9357 -179.7435 0.1924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 10153 NPrTT= 49218 LenC2= 9270 LenP2D= 29635.</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= 214 RedAO= T EigKep= 7.69D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 18 out of a maximum of 210</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="108">0.00108 0.00185 0.00241 0.00379 0.00422 0.00571 0.00659 0.00827 0.01140 0.01591 0.02143 0.02157 0.02157 0.02159 0.02169 0.02190 0.02207 0.02222 0.02578 0.03558 0.03720 0.03757 0.04501 0.04787 0.04837 0.04957 0.05069 0.05516 0.05539 0.05566 0.05702 0.05744 0.05771 0.05957 0.06640 0.08199 0.08254 0.09448 0.09594 0.10322 0.10325 0.11986 0.12064 0.12834 0.12929 0.13526 0.14314 0.15679 0.15933 0.15988 0.15999 0.16000 0.16001 0.16024 0.16061 0.16182 0.16231 0.17092 0.18162 0.19296 0.19811 0.20675 0.21906 0.21984 0.22516 0.22746 0.23187 0.24190 0.24745 0.25153 0.27799 0.28992 0.29370 0.29651 0.30187 0.30670 0.31663 0.33446 0.33674 0.33816 0.33921 0.33957 0.33981 0.34099 0.34150 0.34172 0.34243 0.34267 0.34313 0.34353 0.34449 0.34623 0.34888 0.34935 0.35168 0.35198 0.35268 0.35288 0.36117 0.38617 0.41776 0.42356 0.42504 0.43774 0.46531 0.46559 0.47303 0.50245</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.94045245D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00354362 0.00000691 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000451 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">3.91632 3.72110 2.80745 2.81134 2.81095 2.92033 2.11816 2.08873 2.93108 2.08784 2.09413 2.90303 2.09328 2.09196 2.87755 2.11760 2.08880 2.91084 2.08734 2.11828 2.89222 2.08577 2.67921 2.68609 2.08841 2.08570 2.08998 2.08336 2.08621 2.09287 2.66585 2.66710 2.07290 2.67097 2.06728 2.66878 2.06932 2.06953 1.94887 1.98027 1.97588 1.97384 1.94411 1.88681 1.90958 1.88920 1.85557 1.94308 1.88350 1.92117 1.93994 1.91368 1.86053 1.95693 1.92076 1.90791 1.90646 1.90334 1.86613 1.97968 1.94481 1.87501 1.89023 1.90565 1.86479 1.96871 1.87639 1.94594 1.88924 1.91855 1.86041 1.88741 1.88458 1.77430 2.01494 1.93854 1.94641 2.16433 2.08354 2.03528 1.96085 1.91769 1.92402 1.88541 1.87596 1.89825 1.94490 1.93693 1.91001 1.89367 1.88610 1.89074 2.10949 2.03733 2.13612 2.13184 2.06028 2.09106 2.08497 2.09585 2.10233 2.08759 2.09556 2.10004 2.09041 2.08615 2.10660 1.41579 -0.74339 -2.77593 -2.60907 1.51494 -0.51760 -2.86888 1.27577 -0.76124 1.15367 -0.98487 -3.02187 1.27733 -2.92443 -0.89127 -2.76130 -0.67987 1.35329 3.13648 1.00312 -1.02087 -0.96867 -3.10202 1.15717 1.04637 -1.08698 -3.11097 3.05652 -1.10091 0.94366 -1.12627 0.99948 3.04405 0.92633 3.05208 -1.18653 -3.02180 1.14887 -1.08901 1.12747 -0.98505 3.06026 -0.90631 -3.01883 1.02648 1.30153 -1.85003 -2.81319 0.31843 -0.78873 2.34289 -1.09947 1.00000 3.09186 3.10975 -1.07396 1.01789 1.08409 -3.09962 -1.00777 0.97934 -1.13316 3.06429 3.09338 0.98088 -1.10485 -0.95583 -3.06833 1.12912 0.03433 -3.13204 -3.09755 0.01927 3.13446 -0.00863 -0.01638 3.12372 3.10949 -0.02337 -0.00829 -3.14115 0.00260 -3.13959 -3.13747 0.00352 -0.00644 -3.14063 3.12639 -0.00781 0.00918 -3.13990 -3.13181 0.00229</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00006 -0.00004 0.00002 -0.00008 -0.00006 0.00002 -0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00020 0.00034 -0.00015 -0.00005 0.00014 0.00000 0.00012 -0.00005 0.00008 -0.00003 -0.00013 0.00003 0.00008 -0.00004 -0.00006 0.00004 -0.00002 -0.00008 0.00011 0.00002 0.00008 0.00002 -0.00008 -0.00004 0.00003 -0.00003 -0.00014 0.00004 0.00009 0.00001 0.00000 0.00000 0.00008 -0.00002 0.00004 -0.00013 0.00001 0.00005 0.00002 -0.00003 0.00001 -0.00008 -0.00003 0.00003 -0.00002 0.00006 0.00004 0.00005 -0.00009 -0.00001 0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00215 0.00230 0.00230 0.00275 0.00290 0.00290 0.00004 0.00001 0.00007 -0.00049 -0.00052 -0.00045 0.00021 0.00017 0.00025 0.00062 0.00057 0.00065 0.00141 0.00134 0.00148 0.00124 0.00117 0.00131 0.00125 0.00118 0.00132 0.00150 0.00139 0.00142 0.00154 0.00142 0.00145 0.00156 0.00144 0.00147 0.00076 0.00081 0.00085 0.00080 0.00085 0.00089 0.00077 0.00082 0.00086 0.00017 0.00015 0.00023 0.00021 0.00020 0.00017 0.00057 0.00047 0.00052 0.00059 0.00049 0.00054 0.00058 0.00049 0.00054 0.00056 0.00056 0.00066 0.00057 0.00056 0.00066 0.00051 0.00050 0.00060 -0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00000 -0.00004 0.00001 -0.00010 -0.00009 0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00028 0.00037 -0.00015 -0.00005 0.00018 -0.00002 0.00011 -0.00004 0.00010 -0.00003 -0.00014 0.00002 0.00008 -0.00004 -0.00004 0.00004 -0.00008 -0.00004 0.00012 0.00001 0.00013 0.00003 -0.00011 -0.00003 -0.00001 -0.00002 -0.00015 0.00004 0.00010 0.00001 0.00000 0.00000 0.00010 -0.00003 -0.00003 -0.00013 0.00005 0.00006 0.00000 -0.00001 0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00005 0.00003 0.00006 -0.00007 -0.00002 0.00001 0.00005 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00225 0.00243 0.00241 0.00298 0.00317 0.00314 -0.00004 -0.00012 -0.00005 -0.00072 -0.00080 -0.00073 0.00003 -0.00001 0.00006 0.00057 0.00053 0.00060 0.00140 0.00133 0.00147 0.00120 0.00113 0.00127 0.00120 0.00113 0.00127 0.00148 0.00142 0.00140 0.00152 0.00146 0.00144 0.00153 0.00147 0.00146 0.00108 0.00114 0.00112 0.00109 0.00115 0.00113 0.00104 0.00109 0.00108 0.00016 0.00017 0.00027 0.00027 0.00023 0.00023 0.00048 0.00040 0.00044 0.00050 0.00043 0.00046 0.00050 0.00042 0.00046 0.00057 0.00057 0.00065 0.00058 0.00058 0.00066 0.00059 0.00059 0.00067 -0.00012 -0.00005 -0.00012 -0.00005 0.00006 0.00005 0.00006 0.00005 0.00008 0.00007 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">3.91632 3.72106 2.80745 2.81124 2.81086 2.92037 2.11810 2.08873 2.93110 2.08784 2.09413 2.90303 2.09330 2.09195 2.87756 2.11762 2.08883 2.91085 2.08735 2.11828 2.89227 2.08576 2.67923 2.68608 2.08842 2.08570 2.08998 2.08334 2.08622 2.09286 2.66585 2.66711 2.07290 2.67096 2.06728 2.66878 2.06932 2.06953 1.94883 1.98056 1.97625 1.97369 1.94405 1.88699 1.90956 1.88931 1.85552 1.94318 1.88347 1.92104 1.93996 1.91375 1.86049 1.95689 1.92080 1.90783 1.90642 1.90347 1.86614 1.97981 1.94484 1.87490 1.89021 1.90563 1.86477 1.96856 1.87643 1.94604 1.88926 1.91855 1.86040 1.88750 1.88455 1.77427 2.01481 1.93859 1.94647 2.16433 2.08352 2.03530 1.96080 1.91766 1.92404 1.88539 1.87601 1.89829 1.94496 1.93686 1.90999 1.89368 1.88614 1.89072 2.10950 2.03734 2.13610 2.13183 2.06028 2.09107 2.08498 2.09585 2.10232 2.08758 2.09557 2.10004 2.09041 2.08615 2.10660 1.41804 -0.74096 -2.77352 -2.60609 1.51811 -0.51445 -2.86892 1.27565 -0.76129 1.15295 -0.98567 -3.02261 1.27736 -2.92444 -0.89121 -2.76073 -0.67935 1.35389 3.13787 1.00445 -1.01940 -0.96747 -3.10089 1.15844 1.04757 -1.08585 -3.10970 3.05799 -1.09949 0.94506 -1.12475 1.00094 3.04550 0.92786 3.05356 -1.18508 -3.02072 1.15000 -1.08789 1.12856 -0.98390 3.06139 -0.90527 -3.01774 1.02756 1.30169 -1.84987 -2.81292 0.31871 -0.78851 2.34312 -1.09900 1.00040 3.09229 3.11025 -1.07353 1.01836 1.08459 -3.09920 -1.00731 0.97990 -1.13260 3.06494 3.09396 0.98146 -1.10419 -0.95524 -3.06774 1.12979 0.03421 -3.13209 -3.09767 0.01922 3.13452 -0.00858 -0.01632 3.12377 3.10956 -0.02330 -0.00828 -3.14114 0.00257 -3.13961 -3.13749 0.00351 -0.00642 -3.14062 3.12641 -0.00779 0.00916 -3.13991 -3.13184 0.00228</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">0.000018 0.000003 0.014791 0.003544</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.148387e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">9 13 4 7 8 5 18 19 6 20 21 9 22 23 10 24 25 11 26 27 12 28 13 14 29 30 31 32 33 34 15 16 35 17 36 17 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.0724 1.9691 1.4856 1.4877 1.4875 1.5454 1.1209 1.1053 1.5511 1.1048 1.1082 1.5362 1.1077 1.107 1.5227 1.1206 1.1053 1.5404 1.1046 1.1209 1.5305 1.1037 1.4178 1.4214 1.1051 1.1037 1.106 1.1025 1.104 1.1075 1.4107 1.4114 1.0969 1.4134 1.094 1.4123 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 9 9 22 3 3 3 10 10 24 3 3 3 11 11 26 1 1 1 6 6 12 7 7 13 8 8 8 29 29 30 9 9 9 32 32 33 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 8 8 5 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 6 12 28 12 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 10 15 15 16 35 35 17 36 36 17 37 37 16 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.6619 113.4613 113.2093 113.0925 111.3891 108.1063 109.4108 108.2432 106.3162 111.3305 107.9168 110.0752 111.1505 109.6455 106.6006 112.124 110.0516 109.315 109.2322 109.0535 106.9215 113.4274 111.4295 107.4299 108.3023 109.1856 106.8446 112.7989 107.5091 111.4941 108.2455 109.9248 106.5934 108.1404 107.9787 101.6598 115.4476 111.0704 111.5208 124.0069 119.3778 116.6129 112.3486 109.8756 110.2384 108.0258 107.4844 108.7619 111.4348 110.9779 109.4352 108.4992 108.0654 108.3313 120.8649 116.7301 122.3907 122.1452 118.0456 119.8092 119.46 120.0835 120.4546 119.6098 120.067 120.3232 119.7715 119.5277 120.6994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 7 7 14 14 7 7 13 13 2 2 10 10 10 10 35 35 13 13 36 36 14 14 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">5 18 19 5 18 19 10 24 25 10 24 25 11 26 27 11 26 27 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 1 12 28 1 12 28 1 12 28 13 14 13 14 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 15 2 15 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">81.1187 -42.5932 -159.0489 -149.4886 86.7996 -29.6561 -164.3746 73.0962 -43.6156 66.1006 -56.4286 -173.1404 73.1855 -167.5574 -51.066 -158.2109 -38.9538 77.5376 179.7068 57.4748 -58.4914 -55.5009 -177.7329 66.3009 59.9528 -62.2792 -178.2454 175.1256 -63.0776 54.0676 -64.5305 57.2663 174.4115 53.0747 174.8715 -67.9833 -173.1363 65.8253 -62.3958 64.5994 -56.439 175.34 -51.9277 -172.9661 58.8128 74.5722 -105.999 -161.1839 18.2449 -45.1912 134.2376 -62.9953 57.2958 177.1504 178.1754 -61.5335 58.321 62.1136 -177.5952 -57.7407 56.1119 -64.9254 175.5709 177.2377 56.2004 -63.3033 -54.765 -175.8023 64.694 1.9667 -179.4529 -177.4766 1.1038 179.5913 -0.4943 -0.9383 178.9761 178.1606 -1.3391 -0.4751 -179.9748 0.1489 -179.8854 -179.7641 0.2016 -0.369 -179.9451 179.1288 -0.4473 0.526 -179.9029 -179.4396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="6.4141"
                                 y3="0.3726"
                                 z3="-0.7443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.9623"
                                 y3="2.4828"
                                 z3="0.9417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0366"
                                 y3="-1.0535"
                                 z3="0.2344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3603"
                                 y3="-1.3612"
                                 z3="-0.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.1947"
                                 y3="-0.0802"
                                 z3="-0.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.6704"
                                 y3="-0.3867"
                                 z3="-0.3475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5894"
                                 y3="-0.1729"
                                 z3="-0.7962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8263"
                                 y3="-2.2824"
                                 z3="0.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.5508"
                                 y3="0.8651"
                                 z3="-0.3794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0129"
                                 y3="0.2159"
                                 z3="-0.4972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2696"
                                 y3="-3.2122"
                                 z3="1.3938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.5177"
                                 y3="1.6087"
                                 z3="0.9485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.3149"
                                 y3="1.3483"
                                 z3="0.2485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0233"
                                 y3="-0.5990"
                                 z3="-0.9936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.6478"
                                 y3="1.6714"
                                 z3="0.5022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.3563"
                                 y3="-0.2760"
                                 z3="-0.7397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.6686"
                                 y3="0.8592"
                                 z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.4676"
                                 y3="-1.8906"
                                 z3="-1.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.7966"
                                 y3="-1.9957"
                                 z3="0.7294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.0870"
                                 y3="0.4194"
                                 z3="0.9092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8846"
                                 y3="0.6222"
                                 z3="-0.8368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0469"
                                 y3="-1.0876"
                                 z3="0.4094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7478"
                                 y3="-0.9067"
                                 z3="-1.3114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.5536"
                                 y3="-0.6687"
                                 z3="-1.7783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0282"
                                 y3="0.7485"
                                 z3="-0.9510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8436"
                                 y3="-2.0681"
                                 z3="0.6675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.8829"
                                 y3="-2.8166"
                                 z3="-0.6276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2592"
                                 y3="1.5298"
                                 z3="-1.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6362"
                                 y3="-3.7313"
                                 z3="1.0653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.0606"
                                 y3="-2.6828"
                                 z3="2.3300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.0062"
                                 y3="-3.9918"
                                 z3="1.6202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.2429"
                                 y3="2.4308"
                                 z3="0.9587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.7587"
                                 y3="0.9481"
                                 z3="1.7889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.5365"
                                 y3="2.0558"
                                 z3="1.1343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.8028"
                                 y3="-1.4777"
                                 z3="-1.5934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.9107"
                                 y3="2.5520"
                                 z3="1.0828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.1513"
                                 y3="-0.9060"
                                 z3="-1.1278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.7066"
                                 y3="1.1111"
                                 z3="0.2049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 Br 2 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.9644999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.855369 0.000000 6.678559 3.723253 0.000000 5.388025 4.599098 1.458134 0.000000 4.298477 4.187914 2.452053 1.528826 0.000000 2.874348 5.599819 3.811178 2.524974 1.534407 0.000000 7.024904 3.195637 1.463961 2.402529 2.881335 4.288699 0.000000 7.786167 4.806353 1.463821 2.402600 3.758629 4.926626 2.402538 0.000000 1.961529 5.895467 5.010191 3.904493 2.558700 1.530727 5.260496 6.270709 0.000000 8.432078 2.883232 2.460158 3.750583 4.240624 5.717118 1.505629 2.886543 6.596779 0.000000 7.879981 5.754759 2.461399 2.857198 4.242069 5.151619 3.759750 1.519290 6.557810 4.285656 0.000000 2.826632 5.549279 5.323429 4.447908 3.043909 2.525699 5.683357 6.639486 1.522286 6.832179 6.808642 0.000000 8.839292 1.896614 3.310512 4.575676 4.740480 6.260132 2.526420 3.924843 6.911265 1.389101 5.127682 6.873298 0.000000 9.490557 4.182176 3.261124 4.548597 5.326224 6.728160 2.478789 3.067559 7.738722 1.389742 4.484569 8.093971 2.415910 0.000000 10.221667 2.839620 4.531839 5.880580 6.125255 7.649432 3.800144 4.860390 8.285190 2.406279 6.004726 8.177928 1.394769 2.789648 0.000000 10.789913 4.685864 4.495908 5.859578 6.589097 8.037039 3.768734 4.198650 8.987122 2.406719 5.465730 9.227675 2.789660 1.394877 2.415917 0.000000 11.118870 4.152609 5.016474 6.425033 6.927625 8.439059 4.283942 4.973513 9.227546 2.778850 6.152023 9.264665 2.415961 2.415981 1.394897 1.394835 0.000000 5.445888 5.368345 2.120961 1.097963 2.167688 2.746966 2.687968 2.682158 4.182210 4.099839 3.242964 5.036150 5.134982 4.672958 6.412925 6.049373 6.800008 0.000000 5.394622 5.264367 2.119761 1.094709 2.109611 2.694387 3.367945 2.668730 4.123012 4.572528 2.488068 4.521514 5.321469 5.305746 6.568161 6.555441 7.104181 1.768062 0.000000 4.632499 3.681970 2.671042 2.148535 1.095518 2.176292 3.228363 4.015429 2.815928 4.339188 4.356251 2.706341 4.547098 5.547337 5.883968 6.687194 6.829594 3.063068 2.439133 0.000000 4.537315 3.837934 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5010427 0.1017497 0.0895312</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </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"
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                                 z3="-0.936449">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.777847"
                                 y3="2.230688"
                                 z3="0.820925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.03541"
                                 y3="-1.175266"
                                 z3="-0.050279">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.404903"
                                 y3="-1.334626"
                                 z3="-0.377719">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.241329"
                                 y3="-0.074099"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.28741"
                                 z3="-0.411992">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.764891"
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                           <atom elementType="C"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.303375"
                                 y3="-0.581238"
                                 z3="-1.146566">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.595933"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.595669"
                                 y3="-0.156915"
                                 z3="-0.769882">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.742335"
                                 y3="0.951897"
                                 z3="0.092381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.550842"
                                 y3="-1.619123"
                                 z3="-1.452026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.80287"
                                 y3="-2.173189"
                                 z3="0.222395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.11213"
                                 y3="0.159863"
                                 z3="1.009971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.847142"
                                 y3="0.794906"
                                 z3="-0.625507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.162567"
                                 y3="-1.095365"
                                 z3="0.215196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.823474"
                                 y3="-0.617732"
                                 z3="-1.465054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.907343"
                                 y3="-1.087687"
                                 z3="-2.029974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.134404"
                                 y3="0.4082"
                                 z3="-1.429773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.786572"
                                 y3="-2.269053"
                                 z3="0.347752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.504667"
                                 y3="-3.260834"
                                 z3="-0.398496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.218243"
                                 y3="1.794734"
                                 z3="-0.89232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.793921"
                                 y3="-3.147711"
                                 z3="1.823271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.514022"
                                 y3="-2.132407"
                                 z3="2.496192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.837869"
                                 y3="-3.836229"
                                 z3="2.028573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.331765"
                                 y3="2.375903"
                                 z3="1.294332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.103949"
                                 y3="0.698323"
                                 z3="1.877743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.682878"
                                 y3="1.757486"
                                 z3="1.60733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.185777"
                                 y3="-1.439687"
                                 z3="-1.819243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.697069"
                                 y3="2.50187"
                                 z3="1.217949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.477962"
                                 y3="-0.68553"
                                 z3="-1.145694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.736507"
                                 y3="1.295362"
                                 z3="0.397342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 Br 2 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.9644999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.632088 0.000000 6.817873 3.593151 0.000000 5.470808 4.348863 1.485636 0.000000 4.383004 3.899630 2.529081 1.545374 0.000000 2.938940 5.314804 3.892584 2.556902 1.551059 0.000000 7.324707 3.307807 1.487699 2.460091 3.209360 4.560616 0.000000 7.913606 4.702146 1.487493 2.485837 3.798512 4.989843 2.483967 0.000000 2.072425 5.582010 5.088140 3.927498 2.561347 1.536215 5.593961 6.311100 0.000000 8.627374 2.958376 2.516613 3.814690 4.415948 5.882750 1.522735 3.074454 6.772309 0.000000 8.100591 5.256086 2.522110 3.148692 4.215980 5.272336 3.824148 1.540351 6.535210 4.275402 0.000000 2.931798 5.529437 5.567501 4.613738 3.172594 2.592858 6.241371 6.723163 1.530498 7.216637 6.661784 0.000000 8.878648 1.969121 3.292842 4.529383 4.734953 6.257780 2.596871 3.985408 6.894516 1.417779 4.850514 7.087934 0.000000 9.858057 4.261014 3.497758 4.829763 5.672487 7.084953 2.542196 3.537057 8.077552 1.421418 4.795243 8.586483 2.415789 0.000000 10.231638 2.892476 4.575719 5.890351 6.113587 7.642672 3.895006 5.009788 8.222963 2.478511 5.753388 8.309974 1.410705 2.811446 0.000000 11.102098 4.775676 4.727666 6.127615 6.874039 8.341637 3.857812 4.658110 9.248810 2.479354 5.708270 9.634764 2.808479 1.411369 2.444282 0.000000 11.270360 4.228859 5.167235 6.575540 7.060317 8.584515 4.387481 5.290249 9.312500 2.865546 6.132795 9.511241 2.439078 2.440512 1.413414 1.412258 0.000000 5.443189 5.040847 2.162891 1.120880 2.189954 2.763254 2.616744 2.995919 4.174383 4.120988 3.917482 5.160839 5.046119 4.973323 6.412319 6.354760 6.971328 0.000000 5.576326 5.139306 2.109378 1.105306 2.163177 2.774977 3.374127 2.517361 4.224111 4.616214 2.695334 4.764576 5.317871 5.521060 6.614270 6.781687 7.254156 1.781626 0.000000 4.802793 3.560340 2.742012 2.158553 1.104837 2.205243 3.631980 3.888617 2.866690 4.566880 3.971889 2.903042 4.624019 5.876017 5.912152 6.947143 6.960817 3.088893 2.481743 0.000000 4.642512 3.323281 2.785044 2.189037 1.108167 2.188507 2.934213 4.234002 2.755139 4.041285 4.899192 3.458631 4.256203 5.356594 5.633588 6.514339 6.630325 2.568747 3.087149 1.774341 0.000000 3.112757 5.986420 4.207121 2.830812 2.193401 1.107718 5.146893 5.045193 2.169807 6.460808 5.047370 2.820067 6.870059 7.606511 8.231507 8.863281 9.138033 3.142460 2.594210 2.532105 3.105012 0.000000 2.982957 5.874636 4.147700 2.746947 2.183377 1.107016 4.604345 5.202160 2.166974 6.042245 5.704724 3.521996 6.604784 7.134055 8.013633 8.460354 8.846605 2.483507 3.057740 3.107909 2.570268 1.779426 0.000000 7.661600 4.376757 2.164977 2.852614 3.848923 4.983040 1.120586 2.747147 6.128058 2.155489 4.250712 6.964428 3.463578 2.603435 4.619941 4.007233 4.834404 2.580527 3.687375 4.462607 3.619927 5.544802 4.787548 0.000000 6.633409 2.966669 2.102420 2.552201 2.783411 4.063198 1.105344 3.409991 4.887922 2.155637 4.608003 5.607782 2.813980 3.331902 4.176793 4.545074 4.883195 2.636397 3.625777 3.325799 2.173225 4.840515 4.088836 1.787555 0.000000 8.853606 4.635633 2.102705 3.403671 4.605405 5.917508 2.555067 1.104574 7.162245 2.579588 2.158279 7.533825 3.504063 2.717057 4.306394 3.687989 4.379072 3.847070 3.592909 4.640910 4.851696 6.065259 6.122560 2.796829 3.613440 0.000000 8.014777 5.631911 2.165883 2.712410 4.220068 5.180292 2.917982 1.120947 6.619786 3.717042 2.192270 7.218303 4.838419 3.946215 5.867360 5.148644 5.995489 2.833772 2.625491 4.531289 4.693780 5.181597 5.182310 2.747078 3.829157 1.784319 0.000000 2.537275 5.299639 5.255806 4.239409 2.844305 2.190291 5.468614 6.609371 1.103740 6.579867 7.035719 2.190902 6.647055 7.892061 7.949829 9.028231 9.053837 4.368376 4.777136 3.275244 2.587077 3.095539 2.510749 5.989510 4.599659 7.355946 6.936030 0.000000 7.365359 5.692304 2.844032 2.916321 3.885425 4.673436 4.290171 2.211014 5.960546 5.018011 1.105139 6.080123 5.588657 5.674024 6.612025 6.687076 7.103020 3.692842 2.128491 3.652284 4.759203 4.259789 5.137321 4.688869 4.908013 3.099700 2.575922 6.597589 0.000000 8.266370 4.681102 2.762192 3.546561 4.286398 5.471289 4.000083 2.178722 6.551954 4.191507 1.103703 6.460744 4.440027 4.843171 5.236504 5.588349 5.759329 4.485036 3.246507 3.789463 4.887664 5.305552 6.066266 4.661793 4.691695 2.500770 3.106872 7.021309 1.787283 0.000000 9.073093 6.186235 3.470777 4.132588 5.292051 6.283497 4.628926 2.185060 7.586378 4.927833 1.105972 7.711944 5.560214 5.172543 6.298621 5.957329 6.474554 4.768236 3.605757 5.070385 5.975018 5.983730 6.655244 4.902154 5.519983 2.486209 2.516499 8.111944 1.782960 1.796261 0.000000 3.050199 6.129646 6.574600 5.655442 4.170502 3.542204 7.139551 7.777784 2.188855 8.054665 7.732200 1.102465 7.820964 9.448191 8.988518 10.451320 10.244998 6.148015 5.856312 3.918896 4.281114 3.818543 4.341774 7.872353 6.416511 8.552331 8.288692 2.521733 7.168132 7.479476 8.786017 0.000000 3.131673 6.169322 5.800054 4.785701 3.543168 2.842953 6.689813 6.773235 2.184260 7.697943 6.491060 1.103977 7.630645 9.025898 8.848457 10.090785 10.010051 5.392818 4.677915 3.161321 4.108818 2.620608 3.813910 7.388891 6.201950 7.656728 7.232757 3.108028 5.776789 6.321164 7.475970 1.790682 0.000000 3.940385 4.554165 5.017407 4.323279 2.866985 2.874408 5.664765 6.200078 2.167253 6.470090 6.134071 1.107499 6.195590 7.865196 7.354678 8.823288 8.598154 5.030579 4.571945 2.318725 3.046645 3.210437 3.885997 6.511153 5.061246 6.907564 6.836842 2.556610 5.696812 5.790969 7.204461 1.788641 1.792873 0.000000 9.922807 5.122525 3.622700 4.812834 5.865665 7.157975 2.708061 3.450864 8.279474 2.165612 4.835294 8.932554 3.408011 1.096932 3.908351 2.175882 3.434655 4.754220 5.439936 6.215370 5.634597 7.632539 7.066162 2.315075 3.588488 2.709519 3.538848 8.132660 5.658909 5.122608 5.105073 9.838780 9.325146 8.315151 0.000000 10.564809 2.958551 5.342048 6.579892 6.598377 8.105931 4.771278 5.852447 8.520687 3.462134 6.427078 8.444639 2.175770 3.905314 1.093957 3.439199 2.182178 7.186927 7.286743 6.266980 6.086898 8.701694 8.572572 5.587172 4.907796 5.212384 6.783294 8.222252 7.242456 5.765606 7.000260 9.030036 9.008109 7.427606 5.002182 0.000000 12.029546 5.870519 5.573252 6.955929 7.818924 9.252958 4.719208 5.310072 10.224167 3.464953 6.353667 10.660295 3.903462 2.177086 3.439538 1.095038 2.180629 7.097149 7.556143 7.935431 7.491290 9.744730 9.307164 4.672712 5.461736 4.285357 5.650146 10.011608 7.362988 6.324356 6.444636 11.496795 11.092027 9.872611 2.505301 4.349472 0.000000 12.303246 5.063849 6.229516 7.649660 8.107547 9.639115 5.482615 6.277706 10.324234 3.960647 7.022622 10.457187 3.429876 3.438809 2.173208 2.184727 1.095147 8.063488 8.300822 7.953978 7.668663 10.185303 9.925809 5.906912 5.958940 5.320667 6.983153 10.050355 8.026248 6.590077 7.279478 11.157007 10.957350 9.508019 4.347410 2.507661 2.524230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5166038 0.0986563 0.0893677</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= 209 209 210 210 211 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 10153 NPrTT= 49218 LenC2= 9204 LenP2D= 29252.</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= 214 RedAO= T EigKep= 8.47D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38.</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">-626.368997882591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.470493925264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101496042673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.714917536738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244423611473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.715665824084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000748287346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.720970431119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005304607035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721116023079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145591960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721147428507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031405428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721149547974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002119467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721149614248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721149644978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721149647108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721149647583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.721149647612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-626.721149648</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.067470374949e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.716251118234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.346620125265e+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=269754177.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158582 IEndB=      158582 NGot=   402653184 MDV=   137868088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868088 LenY=   137821851</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=  23005 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">-1.35949306e+00 -4.95799734e-01 -2.03700516e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">35 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024374113 -0.007832079 -0.008209630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016585180 0.015317192 0.009597926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797333 0.002956451 0.005441139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012478240 0.017130654 0.005112529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012761602 0.000617309 -0.003732489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003107399 -0.004915879 -0.001658131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010028439 0.005840699 -0.008486459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688292 -0.004504263 0.023670789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021696886 0.001763912 0.012761222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030468107 -0.009335654 -0.008817430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103078 -0.013690817 0.003184068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005089931 0.009177249 0.003418089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015962291 -0.001434120 0.000365390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017962271 -0.001948159 -0.005167654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006820860 0.012427813 0.008675445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010150635 -0.008700316 -0.005549400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009314209 0.000962657 0.001352415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447020 -0.007489287 -0.013903351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360253 -0.005002200 0.004503915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002938308 0.001888415 0.004418645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006942622 0.005407731 -0.004507458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005056084 -0.002562337 0.004788832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584988 -0.003234941 -0.005939070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056293 -0.008651465 -0.012403730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008966128 0.003726511 0.007488295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006199912 0.007329610 -0.004593386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641339 -0.005925080 -0.014027807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778481 0.002789304 -0.005381895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006188405 -0.002835013 0.000252036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001362435 0.004681524 0.003204181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004387236 -0.004998477 0.001259945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003638475 0.003820276 -0.000088509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059819 -0.004786704 0.003205761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007811192 0.001622571 0.000075767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005190542 -0.003237276 -0.002725017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617286 0.004872250 0.002972144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005003235 -0.003673237 -0.002217771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005538743 0.002425175 0.001660655</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030468107</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008275481</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">-626.743708041839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743724728584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016686745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743724759556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743724771100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743724776122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743724776791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743724776825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743724776817</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">-626.743724777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.056293567667e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.670096016217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324248685154e+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=269754177.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158582 IEndB=      158582 NGot=   402653184 MDV=   137868088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868088 LenY=   137821851</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=  23005 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="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.056293567667D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5861.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 01:13:42 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="38">Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.017635 -0.000700 -0.025132 -0.359857 -0.424043 -0.306197 -0.544508 -0.322804 -0.497313 0.597160 -0.753591 -0.668693 -0.439554 -0.394656 -0.198189 -0.255184 -0.241747 0.177001 0.233249 0.244003 0.208608 0.219695 0.222790 0.201290 0.234331 0.248278 0.175533 0.292897 0.222809 0.238629 0.221747 0.244150 0.239478 0.241308 0.262500 0.248012 0.236415 0.239921</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.21347 0.76702 1.00957 1.33770 1.30429 0.26213 0.55577 0.52495 0.02557 0.03627 0.03892 1.21333 0.78499 1.11984 1.24114 1.30485 0.33321 0.43534 0.51203 0.02225 0.02802 0.02741 1.15941 0.83088 0.82883 0.76382 0.89078 1.00594 1.10779 0.05631 0.16649 0.28329 1.17434 0.81417 0.73047 0.64553 0.79417 0.90451 0.92718 0.03036 0.14176 0.19034 1.17429 0.81418 0.72609 0.62196 0.84729 0.88577 0.92578 0.05298 0.11712 0.22231 1.17430 0.81419 0.72475 0.62045 0.85887 0.87038 0.93150 0.05351 0.07788 0.17331 1.17430 0.81409 0.72690 0.71144 0.87800 0.91252 0.85422 0.10333 0.20249 0.15731 1.17434 0.81423 0.73263 0.62157 0.91426 0.82215 0.88855 0.17382 0.08572 0.09469 1.17460 0.81400 0.73154 0.75097 0.69588 0.91539 0.89075 0.13639 0.16984 0.16045 1.17440 0.81390 0.75736 0.37990 0.91637 0.84766 0.81691 -0.12449 -0.12234 -0.03415 1.17426 0.81434 0.72686 0.68272 0.91340 0.92043 0.87144 0.21407 0.21726 0.14505 1.17424 0.81435 0.72734 0.68469 0.93011 0.92892 0.85453 0.21651 0.21259 0.11076 1.17454 0.81381 0.74255 0.76800 0.82462 0.85072 0.84197 0.05412 0.12209 0.19068 1.17441 0.81403 0.75450 0.54617 0.91297 0.86834 0.82574 0.02987 0.23708 0.24408 1.17439 0.81406 0.75687 0.51535 0.89592 0.88436 0.83326 -0.06859 0.18306 0.19953 1.17441 0.81415 0.75481 0.52124 0.93102 0.85951 0.81742 0.10166 0.10548 0.15583 1.17442 0.81415 0.75659 0.53316 0.93159 0.85578 0.81497 0.12222 0.08396 0.15039 0.51261 0.30379 0.51697 0.27681 0.51308 0.25248 0.51460 0.28008 0.51120 0.27000 0.51156 0.26573 0.51212 0.28874 0.51310 0.25243 0.51746 0.25070 0.51244 0.30507 0.51357 0.20085 0.51296 0.28037 0.50873 0.25514 0.50937 0.28119 0.50876 0.24719 0.50794 0.25382 0.50813 0.25612 0.51533 0.23942 0.51232 0.23886 0.51516 0.25227 0.51468 0.24846</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.075670 -0.022419 -0.093526 -0.352834 -0.387776 -0.299138 -0.534598 -0.321974 -0.439828 0.574475 -0.679833 -0.654034 -0.383101 -0.407167 -0.188210 -0.235516 -0.237228 0.183596 0.206222 0.234443 0.205318 0.218806 0.222705 0.199142 0.234469 0.231838 0.182489 0.285575 0.206669 0.236131 0.209439 0.244048 0.238235 0.235752 0.245254 0.248820 0.232564 0.236864</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">-1.66563276e+00 -5.85801005e-01 7.04103098e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2336 -1.4890 0.0179</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4879</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.6608 -120.1879 -123.9662</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1294 7.7687 3.7504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.3892 7.0837 3.3055 -0.1294 7.7687 3.7504</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-488.0965 -65.1001 11.1367 -66.2380 -26.2078 50.0848 -66.3190 -23.9567 10.2842 -7.6444</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10391.8340 -1784.3863 -760.1000 -342.2839 387.1392 -142.1412 -20.0130 149.9680 -19.3065 -1832.7533 -1733.1005 -415.4997 95.6722 45.6863 -45.6403</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">-626.7437248</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.615E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.776E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.724117,5.2665879,2.4575292,-0.0961693,5.7758584,2.7883503</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21Br2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6656328 -0.585801 0.007041</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="6.47660624"
                        y3="0.63904774"
                        z3="-0.93644942">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000487 -0.000001529 -0.000002692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002451 -0.000001022 -0.000000287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003731 -0.000011504 -0.000014774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004623 -0.000001799 0.000007655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003687 0.000003662 0.000002938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006964 -0.000001227 -0.000002063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003352 0.000000504 0.000010502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003081 0.000008024 0.000011870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004148 -0.000001915 -0.000008256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003025 -0.000005463 -0.000009994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000216 0.000001117 0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000199 0.000001894 0.000005605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000316 0.000007136 0.000000197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000306 0.000003739 0.000003243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001029 0.000001640 -0.000000416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000835 0.000004000 0.000000161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001439 0.000001184 -0.000000779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001596 0.000002245 -0.000003399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000255 0.000000382 -0.000004097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003836 -0.000000968 -0.000002661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000311 0.000000478 0.000000283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000812 -0.000004705 0.000004422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003816 -0.000005838 -0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000776 -0.000003268 -0.000002477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002265 0.000002676 0.000002286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002125 0.000001776 0.000001028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003282 -0.000003224 -0.000001435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003210 -0.000002048 -0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002291 0.000000060 0.000003180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001382 0.000002524 0.000001270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002616 0.000002109 -0.000000528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000989 -0.000004661 0.000000259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002123 -0.000002531 -0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000439 -0.000004128 -0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000544 0.000000701 0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001847 0.000002965 -0.000000918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000094 0.000002702 0.000000823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001034 0.000004312 -0.000000424</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.7778469"
                        y3="2.23068789"
                        z3="0.82092518"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.03541036"
                        y3="-1.17526617"
                        z3="-0.05027945"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.40490327"
                        y3="-1.33462599"
                        z3="-0.37771854"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.24132875"
                        y3="-0.07409882"
                        z3="-0.06205236"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.73726528"
                        y3="-0.28740959"
                        z3="-0.41199231"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76489114"
                        y3="-0.44606822"
                        z3="-1.12236974"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.69641062"
                        y3="-2.44690848"
                        z3="0.34801788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.56488855"
                        y3="0.99225313"
                        z3="-0.21844724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12830357"
                        y3="0.07069652"
                        z3="-0.68329882"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.28498046"
                        y3="-2.91808132"
                        z3="1.75564092"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.68611153"
                        y3="1.48493605"
                        z3="1.22550329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.31603765"
                        y3="1.19002585"
                        z3="0.16638073"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.30337538"
                        y3="-0.58123751"
                        z3="-1.14656589"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.59593259"
                        y3="1.63296503"
                        z3="0.56104823"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5956689"
                        y3="-0.15691463"
                        z3="-0.76988189"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.74233501"
                        y3="0.95189742"
                        z3="0.09238124"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.55084226"
                        y3="-1.61912269"
                        z3="-1.45202575"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.80286973"
                        y3="-2.17318905"
                        z3="0.22239499"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11213004"
                        y3="0.15986314"
                        z3="1.00997096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.84714165"
                        y3="0.79490623"
                        z3="-0.62550692"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16256651"
                        y3="-1.09536548"
                        z3="0.21519552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.82347392"
                        y3="-0.61773214"
                        z3="-1.46505401"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.90734282"
                        y3="-1.08768707"
                        z3="-2.02997371"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.13440393"
                        y3="0.40820048"
                        z3="-1.42977349"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.78657221"
                        y3="-2.26905344"
                        z3="0.34775193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.5046674"
                        y3="-3.260834"
                        z3="-0.39849567"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.21824283"
                        y3="1.7947338"
                        z3="-0.89231997"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.79392082"
                        y3="-3.14771086"
                        z3="1.82327086"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51402243"
                        y3="-2.13240713"
                        z3="2.49619198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.83786916"
                        y3="-3.83622925"
                        z3="2.02857291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.33176545"
                        y3="2.37590318"
                        z3="1.29433177"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.10394927"
                        y3="0.69832324"
                        z3="1.87774272"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.68287789"
                        y3="1.75748634"
                        z3="1.60732993"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.18577651"
                        y3="-1.4396868"
                        z3="-1.81924342"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.69706865"
                        y3="2.50186988"
                        z3="1.21794896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.47796172"
                        y3="-0.68552973"
                        z3="-1.14569369"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.73650658"
                        y3="1.29536245"
                        z3="0.3973423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.9644999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038559</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21Br2N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="6.47661"
                        y3="0.63905"
                        z3="-0.93645"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.77785"
                        y3="2.23069"
                        z3="0.82093"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.03541"
                        y3="-1.17527"
                        z3="-0.05028"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4049"
                        y3="-1.33463"
                        z3="-0.37772"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.24133"
                        y3="-0.0741"
                        z3="-0.06205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.73727"
                        y3="-0.28741"
                        z3="-0.41199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.76489"
                        y3="-0.44607"
                        z3="-1.12237"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.69641"
                        y3="-2.44691"
                        z3="0.34802"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.56489"
                        y3="0.99225"
                        z3="-0.21845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1283"
                        y3="0.0707"
                        z3="-0.6833"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.28498"
                        y3="-2.91808"
                        z3="1.75564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.68611"
                        y3="1.48494"
                        z3="1.2255"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.31604"
                        y3="1.19003"
                        z3="0.16638"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.30337"
                        y3="-0.58124"
                        z3="-1.14657"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.59593"
                        y3="1.63297"
                        z3="0.56105"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.59567"
                        y3="-0.15692"
                        z3="-0.76988"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.74234"
                        y3="0.9519"
                        z3="0.09238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.55084"
                        y3="-1.61912"
                        z3="-1.45203"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.80287"
                        y3="-2.17319"
                        z3="0.2224"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11213"
                        y3="0.15986"
                        z3="1.00997"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.84714"
                        y3="0.79491"
                        z3="-0.62551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16257"
                        y3="-1.09537"
                        z3="0.2152"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.82347"
                        y3="-0.61773"
                        z3="-1.46505"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.90734"
                        y3="-1.08769"
                        z3="-2.02997"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1344"
                        y3="0.4082"
                        z3="-1.42977"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.78657"
                        y3="-2.26905"
                        z3="0.34775"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.50467"
                        y3="-3.26083"
                        z3="-0.3985"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.21824"
                        y3="1.79473"
                        z3="-0.89232"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.79392"
                        y3="-3.14771"
                        z3="1.82327"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51402"
                        y3="-2.13241"
                        z3="2.49619"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.83787"
                        y3="-3.83623"
                        z3="2.02857"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.33176"
                        y3="2.3759"
                        z3="1.29433"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.10395"
                        y3="0.69832"
                        z3="1.87774"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.68288"
                        y3="1.75749"
                        z3="1.60733"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.18578"
                        y3="-1.43969"
                        z3="-1.81924"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.69707"
                        y3="2.50187"
                        z3="1.21795"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.47796"
                        y3="-0.68553"
                        z3="-1.14569"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.73651"
                        y3="1.29536"
                        z3="0.39734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 Br 2 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.9644999999998</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/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16093.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=000038559-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000038559</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000260 0.000074 0.083846 0.028004</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">-3.476988e-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">1113.4742425955</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">482</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="6.476606"
                                 y3="0.639048"
                                 z3="-0.936449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.777847"
                                 y3="2.230688"
                                 z3="0.820925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.03541"
                                 y3="-1.175266"
                                 z3="-0.050279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.404903"
                                 y3="-1.334626"
                                 z3="-0.377719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.241329"
                                 y3="-0.074099"
                                 z3="-0.062052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.737265"
                                 y3="-0.28741"
                                 z3="-0.411992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.764891"
                                 y3="-0.446068"
                                 z3="-1.12237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.696411"
                                 y3="-2.446908"
                                 z3="0.348018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.564889"
                                 y3="0.992253"
                                 z3="-0.218447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.128304"
                                 y3="0.070697"
                                 z3="-0.683299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.28498"
                                 y3="-2.918081"
                                 z3="1.755641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.686112"
                                 y3="1.484936"
                                 z3="1.225503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.316038"
                                 y3="1.190026"
                                 z3="0.166381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.303375"
                                 y3="-0.581238"
                                 z3="-1.146566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.595933"
                                 y3="1.632965"
                                 z3="0.561048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.595669"
                                 y3="-0.156915"
                                 z3="-0.769882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.742335"
                                 y3="0.951897"
                                 z3="0.092381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.550842"
                                 y3="-1.619123"
                                 z3="-1.452026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.80287"
                                 y3="-2.173189"
                                 z3="0.222395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.11213"
                                 y3="0.159863"
                                 z3="1.009971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.847142"
                                 y3="0.794906"
                                 z3="-0.625507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.162567"
                                 y3="-1.095365"
                                 z3="0.215196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.823474"
                                 y3="-0.617732"
                                 z3="-1.465054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.907343"
                                 y3="-1.087687"
                                 z3="-2.029974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.134404"
                                 y3="0.4082"
                                 z3="-1.429773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.786572"
                                 y3="-2.269053"
                                 z3="0.347752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.504667"
                                 y3="-3.260834"
                                 z3="-0.398496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.218243"
                                 y3="1.794734"
                                 z3="-0.89232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.793921"
                                 y3="-3.147711"
                                 z3="1.823271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.514022"
                                 y3="-2.132407"
                                 z3="2.496192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.837869"
                                 y3="-3.836229"
                                 z3="2.028573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.331765"
                                 y3="2.375903"
                                 z3="1.294332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.103949"
                                 y3="0.698323"
                                 z3="1.877743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.682878"
                                 y3="1.757486"
                                 z3="1.60733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.185777"
                                 y3="-1.439687"
                                 z3="-1.819243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.697069"
                                 y3="2.50187"
                                 z3="1.217949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.477962"
                                 y3="-0.68553"
                                 z3="-1.145694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.736507"
                                 y3="1.295362"
                                 z3="0.397342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 Br 2 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.9644999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.632088 0.000000 6.817872 3.593151 0.000000 5.470808 4.348863 1.485636 0.000000 4.383004 3.899630 2.529080 1.545375 0.000000 2.938940 5.314804 3.892583 2.556902 1.551059 0.000000 7.324706 3.307807 1.487700 2.460091 3.209360 4.560616 0.000000 7.913606 4.702146 1.487493 2.485837 3.798512 4.989843 2.483967 0.000000 2.072424 5.582011 5.088140 3.927499 2.561347 1.536216 5.593961 6.311100 0.000000 8.627374 2.958375 2.516613 3.814690 4.415949 5.882750 1.522736 3.074454 6.772310 0.000000 8.100590 5.256085 2.522110 3.148692 4.215979 5.272335 3.824148 1.540351 6.535210 4.275402 0.000000 2.931797 5.529437 5.567501 4.613739 3.172594 2.592858 6.241371 6.723164 1.530498 7.216638 6.661784 0.000000 8.878649 1.969121 3.292843 4.529383 4.734954 6.257780 2.596871 3.985407 6.894517 1.417779 4.850514 7.087935 0.000000 9.858056 4.261014 3.497758 4.829762 5.672486 7.084952 2.542195 3.537056 8.077553 1.421417 4.795242 8.586483 2.415790 0.000000 10.231638 2.892476 4.575719 5.890351 6.113587 7.642672 3.895006 5.009788 8.222964 2.478511 5.753389 8.309975 1.410705 2.811446 0.000000 11.102098 4.775676 4.727666 6.127614 6.874040 8.341637 3.857813 4.658109 9.248810 2.479354 5.708270 9.634765 2.808479 1.411370 2.444283 0.000000 11.270359 4.228859 5.167235 6.575539 7.060317 8.584515 4.387481 5.290248 9.312500 2.865545 6.132795 9.511241 2.439077 2.440512 1.413414 1.412258 0.000000 5.443189 5.040847 2.162891 1.120880 2.189954 2.763255 2.616744 2.995919 4.174384 4.120989 3.917482 5.160839 5.046119 4.973322 6.412319 6.354760 6.971328 0.000000 5.576325 5.139306 2.109378 1.105306 2.163177 2.774976 3.374128 2.517361 4.224111 4.616214 2.695334 4.764576 5.317871 5.521060 6.614270 6.781687 7.254156 1.781626 0.000000 4.802793 3.560340 2.742012 2.158553 1.104837 2.205243 3.631980 3.888617 2.866690 4.566880 3.971889 2.903043 4.624019 5.876017 5.912152 6.947143 6.960817 3.088894 2.481743 0.000000 4.642512 3.323282 2.785043 2.189036 1.108167 2.188507 2.934213 4.234002 2.755139 4.041286 4.899192 3.458631 4.256204 5.356594 5.633589 6.514340 6.630326 2.568747 3.087148 1.774341 0.000000 3.112756 5.986420 4.207122 2.830813 2.193401 1.107717 5.146893 5.045193 2.169806 6.460809 5.047369 2.820066 6.870060 7.606511 8.231508 8.863282 9.138033 3.142461 2.594210 2.532105 3.105012 0.000000 2.982956 5.874636 4.147700 2.746947 2.183377 1.107016 4.604345 5.202161 2.166974 6.042246 5.704724 3.521996 6.604784 7.134055 8.013634 8.460354 8.846605 2.483508 3.057740 3.107909 2.570267 1.779426 0.000000 7.661600 4.376758 2.164978 2.852614 3.848924 4.983040 1.120586 2.747148 6.128059 2.155489 4.250713 6.964428 3.463578 2.603434 4.619941 4.007233 4.834404 2.580527 3.687375 4.462607 3.619927 5.544802 4.787549 0.000000 6.633409 2.966669 2.102420 2.552200 2.783412 4.063197 1.105344 3.409990 4.887922 2.155637 4.608002 5.607783 2.813981 3.331902 4.176793 4.545074 4.883194 2.636397 3.625777 3.325799 2.173226 4.840516 4.088836 1.787555 0.000000 8.853606 4.635632 2.102705 3.403671 4.605404 5.917508 2.555067 1.104574 7.162245 2.579589 2.158279 7.533825 3.504063 2.717057 4.306394 3.687988 4.379072 3.847069 3.592909 4.640910 4.851696 6.065259 6.122560 2.796829 3.613439 0.000000 8.014777 5.631912 2.165883 2.712410 4.220067 5.180291 2.917982 1.120948 6.619786 3.717043 2.192270 7.218303 4.838420 3.946215 5.867360 5.148644 5.995489 2.833771 2.625491 4.531288 4.693780 5.181597 5.182310 2.747078 3.829156 1.784319 0.000000 2.537274 5.299640 5.255806 4.239409 2.844305 2.190292 5.468614 6.609371 1.103741 6.579867 7.035719 2.190902 6.647056 7.892061 7.949830 9.028232 9.053837 4.368377 4.777136 3.275244 2.587077 3.095539 2.510749 5.989511 4.599660 7.355946 6.936030 0.000000 7.365359 5.692304 2.844032 2.916322 3.885424 4.673435 4.290171 2.211015 5.960546 5.018012 1.105139 6.080123 5.588657 5.674024 6.612026 6.687076 7.103020 3.692842 2.128491 3.652284 4.759203 4.259789 5.137321 4.688869 4.908012 3.099700 2.575922 6.597589 0.000000 8.266370 4.681103 2.762192 3.546561 4.286397 5.471288 4.000083 2.178722 6.551954 4.191508 1.103703 6.460744 4.440027 4.843171 5.236505 5.588350 5.759329 4.485036 3.246507 3.789463 4.887664 5.305552 6.066266 4.661794 4.691694 2.500770 3.106872 7.021309 1.787283 0.000000 9.073092 6.186235 3.470777 4.132588 5.292050 6.283496 4.628926 2.185060 7.586378 4.927833 1.105972 7.711944 5.560214 5.172542 6.298621 5.957328 6.474554 4.768235 3.605757 5.070384 5.975018 5.983731 6.655244 4.902154 5.519982 2.486209 2.516499 8.111944 1.782959 1.796261 0.000000 3.050198 6.129646 6.574599 5.655442 4.170501 3.542204 7.139551 7.777784 2.188855 8.054665 7.732199 1.102464 7.820963 9.448191 8.988518 10.451320 10.244997 6.148015 5.856312 3.918896 4.281113 3.818542 4.341774 7.872353 6.416510 8.552330 8.288692 2.521733 7.168132 7.479475 8.786016 0.000000 3.131673 6.169322 5.800053 4.785701 3.543167 2.842953 6.689813 6.773235 2.184260 7.697943 6.491059 1.103977 7.630645 9.025897 8.848457 10.090785 10.010051 5.392818 4.677914 3.161321 4.108817 2.620607 3.813910 7.388891 6.201949 7.656727 7.232756 3.108029 5.776789 6.321164 7.475969 1.790682 0.000000 3.940385 4.554165 5.017406 4.323280 2.866985 2.874408 5.664765 6.200078 2.167253 6.470091 6.134070 1.107499 6.195590 7.865196 7.354679 8.823288 8.598154 5.030579 4.571945 2.318725 3.046645 3.210436 3.885997 6.511153 5.061246 6.907564 6.836842 2.556610 5.696811 5.790968 7.204460 1.788641 1.792873 0.000000 9.922808 5.122525 3.622701 4.812834 5.865665 7.157975 2.708062 3.450863 8.279475 2.165613 4.835294 8.932555 3.408011 1.096931 3.908350 2.175881 3.434655 4.754220 5.439937 6.215371 5.634597 7.632540 7.066163 2.315075 3.588489 2.709518 3.538849 8.132661 5.658909 5.122608 5.105073 9.838780 9.325146 8.315151 0.000000 10.564809 2.958551 5.342048 6.579892 6.598378 8.105931 4.771279 5.852447 8.520688 3.462134 6.427078 8.444639 2.175770 3.905314 1.093958 3.439199 2.182178 7.186927 7.286744 6.266981 6.086898 8.701695 8.572572 5.587172 4.907797 5.212384 6.783294 8.222253 7.242456 5.765606 7.000260 9.030036 9.008109 7.427607 5.002182 0.000000 12.029546 5.870519 5.573253 6.955929 7.818925 9.252958 4.719208 5.310071 10.224167 3.464953 6.353668 10.660295 3.903462 2.177087 3.439538 1.095039 2.180629 7.097149 7.556144 7.935432 7.491291 9.744731 9.307164 4.672712 5.461736 4.285357 5.650147 10.011608 7.362989 6.324357 6.444636 11.496795 11.092027 9.872611 2.505301 4.349472 0.000000 12.303247 5.063849 6.229516 7.649660 8.107548 9.639115 5.482615 6.277705 10.324235 3.960646 7.022622 10.457188 3.429876 3.438810 2.173208 2.184727 1.095147 8.063488 8.300823 7.953979 7.668664 10.185304 9.925809 5.906912 5.958940 5.320667 6.983153 10.050356 8.026248 6.590077 7.279478 11.157007 10.957350 9.508020 4.347409 2.507661 2.524230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21Br2N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.56318"
                                 y3="-0.080549"
                                 z3="-0.536566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.765922"
                                 y3="-1.967771"
                                 z3="0.449045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.027657"
                                 y3="1.53379"
                                 z3="0.125369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.428885"
                                 y3="1.75038"
                                 z3="-0.071323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.264391"
                                 y3="0.464794"
                                 z3="0.122017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.776985"
                                 y3="0.738461"
                                 z3="-0.085225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.666304"
                                 y3="0.958959"
                                 z3="-1.089106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.738573"
                                 y3="2.72995"
                                 z3="0.651141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.612649"
                                 y3="-0.548708"
                                 z3="-0.015799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.047338"
                                 y3="0.373351"
                                 z3="-0.827319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.435906"
                                 y3="2.998837"
                                 z3="2.137335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.641272"
                                 y3="-1.241403"
                                 z3="1.348671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.273433"
                                 y3="-0.857334"
                                 z3="-0.160691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.198891"
                                 y3="1.074812"
                                 z3="-1.277103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.569424"
                                 y3="-1.362834"
                                 z3="0.073754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.506331"
                                 y3="0.590199"
                                 z3="-1.058669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.692546"
                                 y3="-0.631527"
                                 z3="-0.375162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.644622"
                                 y3="2.18652"
                                 z3="-1.081082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.76802"
                                 y3="2.498025"
                                 z3="0.668755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.064568"
                                 y3="0.079138"
                                 z3="1.137893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.927017"
                                 y3="-0.318181"
                                 z3="-0.585912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.14205"
                                 y3="1.452179"
                                 z3="0.679218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.930804"
                                 y3="1.216419"
                                 z3="-1.071825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.756558"
                                 y3="1.722329"
                                 z3="-1.90448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.99998"
                                 y3="0.162655"
                                 z3="-1.468177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.82252"
                                 y3="2.544778"
                                 z3="0.546959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.510041"
                                 y3="3.643679"
                                 z3="0.04336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.32921"
                                 y3="-1.249682"
                                 z3="-0.819877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.368886"
                                 y3="3.225543"
                                 z3="2.31455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.701744"
                                 y3="2.113607"
                                 z3="2.740541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.023605"
                                 y3="3.863939"
                                 z3="2.497032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.296971"
                                 y3="-2.127602"
                                 z3="1.336933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.997529"
                                 y3="-0.552447"
                                 z3="2.134282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.618939"
                                 y3="-1.574102"
                                 z3="1.614568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.050325"
                                 y3="2.021443"
                                 z3="-1.811029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.700268"
                                 y3="-2.317423"
                                 z3="0.591811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.369729"
                                 y3="1.159591"
                                 z3="-1.418457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.69912"
                                 y3="-1.023364"
                                 z3="-0.194551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 Br 2 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.9644999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5166039 0.0986563 0.0893677</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= 10153 NPrTT= 49218 LenC2= 9204 LenP2D= 29252.</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= 214 RedAO= T EigKep= 8.47D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 210 210 211 211 211 MxSgAt= 38 MxSgA2= 38.</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">-626.425641178702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.511725405428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086084226726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.736153399736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224427994308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.737211123118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001057723382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743511594656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006300471537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743728311087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216716431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743769981355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041670268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743773788716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003807361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743773908046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743773935590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743773940236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743773940673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-626.743773940688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-626.743773941</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.056291968728e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.670095924119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324248710710e+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=269754533.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158938 IEndB=      158938 NGot=   402653184 MDV=   137867732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867732 LenY=   137821495</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=  23005 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652586 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=269606884.</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= 23005 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 3.86D+02 8.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 116 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 8.71D+01 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 3.74D-01 8.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 9.83D-05 7.89D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 1.53D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 1.17D-12 1.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 8.36D-16 2.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 522 with 117 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 193.12 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">271.348 7.155 173.663 -2.323 -19.921 134.336</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">425.262 10.655 302.791 -1.911 -58.896 225.862</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">PT2995.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 01:27:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-13.99208 -9.96672 -9.95999 -9.93400 -9.93278 -9.92458 -9.92296 -9.92277 -9.92162 -9.92014 -9.91923 -9.90585 -9.89781 -9.89764 -9.88291 -0.84288 -0.80249 -0.75976 -0.74893 -0.71448 -0.70459 -0.67834 -0.67417 -0.66174 -0.62835 -0.59941 -0.55934 -0.55583 -0.54309 -0.51815 -0.50980 -0.46828 -0.44108 -0.43578 -0.42855 -0.42118 -0.40848 -0.40254 -0.39073 -0.38910 -0.38353 -0.37827 -0.36415 -0.35610 -0.34589 -0.34100 -0.33447 -0.32700 -0.32184 -0.31933 -0.31383 -0.31078 -0.30278 -0.29719 -0.28748 -0.28447 -0.27886 -0.25243 -0.23858 -0.23122 -0.23093 -0.22159 -0.16514</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.05515 -0.05349 -0.05044 -0.04795 0.02835 0.03596 0.04110 0.04782 0.04900 0.06275 0.07168 0.08765 0.08917 0.09722 0.10637 0.11082 0.11636 0.11759 0.12019 0.12257 0.12612 0.13362 0.13849 0.14522 0.15069 0.15544 0.16558 0.16769 0.16985 0.17435 0.17894 0.18080 0.18532 0.19664 0.19813 0.20003 0.21052 0.21508 0.22192 0.22753 0.23444 0.23998 0.24475 0.24919 0.26905 0.27333 0.27939 0.28355 0.29034 0.29504 0.30418 0.31107 0.32195 0.32867 0.33068 0.33199 0.33447 0.34095 0.34825 0.35890 0.36529 0.37239 0.37716 0.38688 0.38813 0.39778 0.40318 0.41098 0.41418 0.42062 0.42816 0.44131 0.44595 0.45390 0.45601 0.46484 0.46617 0.47195 0.47835 0.48659 0.49235 0.50201 0.51235 0.52784 0.54381 0.55785 0.56654 0.57669 0.60325 0.61021 0.63683 0.64521 0.69501 0.72401 0.73885 0.76051 0.78772 0.82033 0.84007 0.87947 0.89281 0.90089 0.90911 0.91130 0.94720 0.95537 0.97501 0.98852 1.00683 1.00923 1.02076 1.03732 1.05081 1.06302 1.07622 1.09062 1.09756 1.10955 1.12331 1.13548 1.14116 1.16244 1.19010 1.19427 1.23132 1.23880 1.25400 1.26772 1.28338 1.34386 1.40025 1.44951 1.48692 1.56558 6.70792 8.06507 22.30650 22.46510 22.51451 22.53373 22.55492 22.56524 22.62140 22.63006 22.64507 22.65084 22.65687 22.66854 22.68870 22.76924 31.54860</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.075673 -0.022208 -0.093600 -0.352972 -0.387931 -0.298945 -0.534754 -0.321852 -0.439874 0.574942 -0.679931 -0.654125 -0.383545 -0.407044 -0.188275 -0.235538 -0.237289 0.183648 0.206239 0.234497 0.205364 0.218761 0.222683 0.199181 0.234485 0.231820 0.182495 0.285584 0.206696 0.236157 0.209452 0.244063 0.238252 0.235788 0.245213 0.248798 0.232562 0.236879</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br Br N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.075673 -0.022208 -0.093600 0.036915 0.051929 0.142499 -0.101089 0.092463 -0.154290 0.574942 -0.027627 0.063978 -0.383545 -0.161830 0.060522 -0.002976 -0.000410</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">1.67246742e+00 5.64491111e-01 -3.00938241e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71347613e+02 7.15485879e+00 1.73663095e+02 -2.32255443e+00 -1.99205023e+01 1.34336180e+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">-16.5424 -0.0003 -0.0001 0.0004 1.8439 5.9060 15.1815 18.6696 24.8993</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">-2.2062 18.1465 24.8450 38.8664 62.0129 78.4757 90.8279 104.1843 115.2975 127.4059 141.6554 191.4437 216.3025 227.3425 247.1625 259.3567 274.7449 279.5630 290.2819 316.4035 370.1845 406.2221 418.0935 438.1458 450.3024 470.8878 526.2903 584.0810 611.6964 647.6172 716.6860 748.1196 755.5214 781.4977 804.0859 824.7583 847.1083 874.6050 889.4979 939.0658 951.7986 977.9804 987.6110 988.6361 993.6325 1006.0101 1026.9091 1036.3267 1044.4396 1065.6601 1087.2694 1106.5217 1128.6487 1130.3255 1153.6159 1168.3155 1175.3127 1200.8192 1212.0704 1220.7111 1242.7480 1258.7877 1279.2428 1285.1253 1293.6913 1295.2227 1328.9242 1341.4928 1363.5451 1369.9521 1370.9451 1379.6968 1387.9026 1388.9302 1420.7560 1455.8465 1456.9831 1460.0852 1461.4874 1471.4945 1474.0920 1475.5035 1476.2072 1484.4427 1489.9752 1571.3007 1599.0965 2841.3112 2841.3667 2856.5325 2979.2891 2982.3417 2984.0521 2989.4212 3029.6897 3031.9508 3036.6271 3037.4852 3054.1284 3069.4321 3075.6366 3076.0631 3093.7867 3106.9234 3122.0062 3140.4429 3157.6796 3172.9574</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.8528 5.4085 8.7563 4.5949 3.5013 5.3257 2.5646 2.3178 3.4794 2.4223 3.4992 2.1215 2.9963 1.1859 1.9346 5.0028 2.9562 3.6689 2.5946 3.9272 2.8659 2.4466 2.3471 3.1481 3.5818 3.4833 3.6472 3.3007 4.6018 6.3814 4.2610 1.1269 1.3783 2.3116 1.2235 2.3452 1.7492 1.4303 2.1782 2.0037 1.3923 1.4950 1.4609 1.5024 1.6563 5.8662 3.3930 2.4428 2.2387 2.4476 2.3361 1.8707 1.7815 1.8424 1.8773 1.4322 1.1620 1.7391 2.3941 1.3777 1.4635 1.2637 1.1883 1.3049 1.2099 1.1694 1.3458 1.4499 1.3269 3.5830 1.3577 1.6828 1.2470 1.2195 2.0963 1.6027 1.2951 1.0708 1.0494 1.0627 1.1257 1.0771 1.0724 1.0863 1.0719 5.9565 7.0043 1.0718 1.0723 1.0707 1.0423 1.0575 1.0359 1.0605 1.0875 1.0877 1.0915 1.0892 1.0924 1.1012 1.0942 1.0980 1.1003 1.1005 1.0878 1.0887 1.0944 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0000 0.0010 0.0032 0.0041 0.0079 0.0193 0.0125 0.0148 0.0273 0.0232 0.0414 0.0458 0.0826 0.0361 0.0696 0.1983 0.1315 0.1689 0.1288 0.2316 0.2314 0.2379 0.2417 0.3561 0.4279 0.4551 0.5952 0.6634 1.0145 1.5769 1.2895 0.3716 0.4635 0.8318 0.4661 0.9399 0.7396 0.6446 1.0154 1.0410 0.7432 0.8425 0.8395 0.8652 0.9635 3.4979 2.1081 1.5457 1.4389 1.6377 1.6271 1.3495 1.3371 1.3869 1.4720 1.1518 0.9458 1.4775 2.0723 1.2096 1.3317 1.1798 1.1458 1.2697 1.1930 1.1559 1.4003 1.5373 1.4536 3.9620 1.5035 1.8874 1.4152 1.3861 2.4931 2.0014 1.6198 1.3450 1.3206 1.3558 1.4412 1.3816 1.3769 1.4103 1.4021 8.6648 10.5526 5.0982 5.1005 5.1474 5.4509 5.5417 5.4347 5.5837 5.8812 5.8911 5.9303 5.9209 6.0033 6.1128 6.0982 6.1212 6.2050 6.2587 6.2470 6.3259 6.4293 6.5241</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.6893 0.2490 0.0547 0.1551 0.3733 1.0525 0.8610 0.5833 0.3788 0.1921 0.3283 0.7351 3.0576 0.5333 0.8254 5.1192 0.4450 4.7706 3.6777 0.3193 0.3727 1.7774 0.9764 6.3195 28.2174 1.0773 3.1345 27.5793 9.3281 16.9728 3.1011 10.5711 71.4690 19.6272 5.8573 4.6376 2.8067 2.1557 4.8804 12.9065 2.7810 2.8682 4.9247 8.9122 6.2805 70.4719 20.7009 6.3917 4.1690 26.1390 20.4047 36.2345 13.8574 10.0511 10.4426 35.4561 10.3775 7.2728 8.4923 8.0149 25.7434 15.9080 10.4143 7.5345 32.1339 16.8960 2.4031 3.2305 2.3984 4.9573 24.2425 2.9797 14.2646 28.8110 22.5605 24.3595 6.2874 1.7448 10.5790 4.3361 11.3433 3.2395 0.3028 16.6161 9.1218 13.3351 3.0619 34.4502 41.8867 225.0898 11.4681 5.7758 29.2129 39.1037 4.9316 14.1707 6.8787 14.4957 3.8898 55.0100 35.6327 58.4532 36.1225 26.1529 6.5568 7.2444 17.2485 17.7351</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">35 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000113551 0.000012886 -0.000077264</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000042997 -0.000029665 0.000009793</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000056162 0.000023595 0.000055342</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000005422 0.000018450 0.000006442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000006448 0.000016053 -0.000010486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000006512 -0.000011673 -0.000012397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000030257 -0.000033757 -0.000032394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000046602 0.000099116 0.000019746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">-0.000022938 -0.000002288 -0.000054840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000001854 -0.000005292 0.000010701</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">-0.000009065 0.000004891 0.000004000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000004014 0.000007186 -0.000007660</array>
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                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.777847"
                        y3="2.230688"
                        z3="0.820925"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.03541"
                        y3="-1.175266"
                        z3="-0.050279"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.404903"
                        y3="-1.334626"
                        z3="-0.377719"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.241329"
                        y3="-0.074099"
                        z3="-0.062052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.737265"
                        y3="-0.28741"
                        z3="-0.411992"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.764891"
                        y3="-0.446068"
                        z3="-1.12237"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.696411"
                        y3="-2.446908"
                        z3="0.348018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.564889"
                        y3="0.992253"
                        z3="-0.218447"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.128304"
                        y3="0.070697"
                        z3="-0.683299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.28498"
                        y3="-2.918081"
                        z3="1.755641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.686112"
                        y3="1.484936"
                        z3="1.225503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.316038"
                        y3="1.190026"
                        z3="0.166381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.303375"
                        y3="-0.581238"
                        z3="-1.146566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.595933"
                        y3="1.632965"
                        z3="0.561048"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.595669"
                        y3="-0.156915"
                        z3="-0.769882"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.742335"
                        y3="0.951897"
                        z3="0.092381"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.550842"
                        y3="-1.619123"
                        z3="-1.452026"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.80287"
                        y3="-2.173189"
                        z3="0.222395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11213"
                        y3="0.159863"
                        z3="1.009971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.847142"
                        y3="0.794906"
                        z3="-0.625507"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.162567"
                        y3="-1.095365"
                        z3="0.215196"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.823474"
                        y3="-0.617732"
                        z3="-1.465054"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.907343"
                        y3="-1.087687"
                        z3="-2.029974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.134404"
                        y3="0.4082"
                        z3="-1.429773"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.786572"
                        y3="-2.269053"
                        z3="0.347752"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.504667"
                        y3="-3.260834"
                        z3="-0.398496"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.218243"
                        y3="1.794734"
                        z3="-0.89232"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.793921"
                        y3="-3.147711"
                        z3="1.823271"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.514022"
                        y3="-2.132407"
                        z3="2.496192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.837869"
                        y3="-3.836229"
                        z3="2.028573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.331765"
                        y3="2.375903"
                        z3="1.294332"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.103949"
                        y3="0.698323"
                        z3="1.877743"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.682878"
                        y3="1.757486"
                        z3="1.60733"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.185777"
                        y3="-1.439687"
                        z3="-1.819243"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.697069"
                        y3="2.50187"
                        z3="1.217949"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.477962"
                        y3="-0.68553"
                        z3="-1.145694"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.736507"
                        y3="1.295362"
                        z3="0.397342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.9644999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21Br2N/c1-3-17(10-6-7-12(2)15)11-13-8-4-5-9-14(13)16/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,16,17,5,6,14,15,4,7,9,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s1s6;s7;s8;s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
