<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182582</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.44744"
                        y3="1.5844"
                        z3="1.5251"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.41008"
                        y3="-2.83227"
                        z3="-0.0693"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.51357"
                        y3="-1.66059"
                        z3="-0.99017"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.12015"
                        y3="0.21725"
                        z3="-1.3579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.09846"
                        y3="-1.31038"
                        z3="-1.54762"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.01832"
                        y3="-0.36175"
                        z3="-0.38739"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.09083"
                        y3="0.68672"
                        z3="-0.58064"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.41644"
                        y3="0.54091"
                        z3="-0.65634"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21668"
                        y3="-0.12895"
                        z3="0.27342"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.35238"
                        y3="1.9655"
                        z3="-0.1064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91895"
                        y3="-2.46432"
                        z3="1.29044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70688"
                        y3="-3.56622"
                        z3="0.0310"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.48399"
                        y3="1.16455"
                        z3="0.75322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.56312"
                        y3="2.19702"
                        z3="0.56774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37633"
                        y3="1.34344"
                        z3="-1.29118"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.67269"
                        y3="0.0506"
                        z3="0.63433"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.57779"
                        y3="1.6555"
                        z3="-0.64674"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.86699"
                        y3="0.3564"
                        z3="1.28826"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.80758"
                        y3="1.15861"
                        z3="0.63679"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.17733"
                        y3="-1.9491"
                        z3="-1.84601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.10359"
                        y3="0.70984"
                        z3="-2.36332"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68387"
                        y3="-1.9035"
                        z3="-1.03936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.02781"
                        y3="-1.58723"
                        z3="-2.61069"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.93826"
                        y3="-0.92919"
                        z3="0.42059"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.63587"
                        y3="2.77144"
                        z3="-0.24667"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.02443"
                        y3="-1.81523"
                        z3="1.20487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.61159"
                        y3="-3.38594"
                        z3="1.80954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.65329"
                        y3="-1.9349"
                        z3="1.91644"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.53932"
                        y3="-2.98098"
                        z3="0.44941"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.56261"
                        y3="-4.45887"
                        z3="0.66163"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.99758"
                        y3="-3.92491"
                        z3="-0.96934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.41963"
                        y3="1.3597"
                        z3="1.27385"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.78161"
                        y3="3.19388"
                        z3="0.94708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.19342"
                        y3="1.72967"
                        z3="-2.29316"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.92284"
                        y3="-0.5827"
                        z3="1.12775"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.31957"
                        y3="2.27904"
                        z3="-1.14708"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.05747"
                        y3="-0.02686"
                        z3="2.29125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 Br 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.0925999999998</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/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/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-12049.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=000182582.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182582</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 3 11 12 5 6 20 5 7 8 21 22 23 7 9 10 15 16 13 24 14 25 26 27 28 29 30 31 14 32 33 17 34 18 35 19 36 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.913 1.4938 1.4918 1.4935 1.5607 1.5183 1.1208 1.5548 1.5136 1.5091 1.1197 1.1055 1.1008 1.4131 1.3881 1.3887 1.403 1.4042 1.4053 1.0875 1.405 1.0875 1.1085 1.1015 1.1006 1.1002 1.1024 1.1017 1.3959 1.0884 1.0887 1.3986 1.0893 1.3955 1.0985 1.3954 1.0906 1.3974 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">3 3 11 2 2 2 5 5 6 5 5 5 7 7 8 3 3 3 4 4 22 3 3 7 4 4 6 4 4 15 6 6 13 7 7 14 2 2 2 26 26 27 2 2 2 29 29 30 9 9 14 10 10 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 12 12 5 6 20 6 20 20 7 8 21 8 21 21 4 22 23 22 23 23 7 9 9 6 10 10 15 16 16 13 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 13 33 33 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">113.0311 111.5123 110.2346 109.4728 116.6972 108.0497 104.5532 108.7821 109.0551 104.7685 112.8446 108.6986 112.4573 108.2288 109.6201 107.7198 110.918 110.2851 111.8101 110.8499 105.2861 111.2375 128.2774 120.4831 111.4205 127.709 120.8572 120.001 120.6073 119.3911 118.7582 120.9182 120.3235 118.5479 120.95 120.5012 109.8603 108.3633 114.6705 107.5257 107.496 108.6984 114.9036 108.8267 109.1551 108.1903 108.5932 106.8762 120.6622 119.4651 119.8727 120.6895 119.4059 119.9046 120.4535 120.2745 119.272 120.6866 119.312 120.001 119.0669 120.0297 120.9034 118.9073 120.2296 120.8631 119.2768 119.2289 121.4943</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="102">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 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 7 7 7 8 8 8 21 21 21 5 5 8 8 21 21 5 5 7 7 21 21 3 3 9 9 3 3 7 7 4 4 6 6 4 4 16 16 4 4 15 15 6 6 24 24 7 7 25 25 9 9 32 32 8 8 34 34 8 8 35 35 15 15 36 36 16 16 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">5 6 20 5 6 20 26 27 28 26 27 28 29 30 31 29 30 31 4 22 23 4 22 23 4 22 23 7 9 7 9 7 9 3 22 23 3 22 23 3 22 23 6 10 6 10 6 10 15 16 15 16 15 16 4 10 4 10 13 24 13 24 14 25 14 25 17 34 17 34 18 35 18 35 14 32 14 32 13 33 13 33 10 33 10 33 19 36 19 36 19 37 19 37 1 18 1 18 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-79.4604 38.9733 162.219 155.6832 -85.8831 37.3626 47.5807 164.791 -73.5955 173.1278 -69.6619 51.9516 62.5026 -176.0363 -59.733 -63.9014 57.5596 173.863 130.5803 7.9181 -108.3249 4.8391 -117.8231 125.9339 -111.556 125.7818 9.5388 -123.3706 57.1512 -2.3022 178.2196 113.9036 -65.5746 -5.526 116.5861 -126.2669 -128.1911 -6.0791 111.0679 109.9892 -127.8987 -10.7517 4.2586 -177.0739 127.1746 -54.1578 -111.5829 67.0847 -120.8172 59.4701 120.925 -58.7878 0.4812 -179.2315 -1.2549 179.973 178.2698 -0.5023 179.8759 -0.1806 0.4402 -179.6162 -178.3648 1.9824 0.1903 -179.4625 -179.6413 0.4176 0.0749 -179.8661 179.5605 -0.6561 -0.154 179.6294 -0.0832 179.9415 179.9729 -0.0024 0.1684 -179.8813 179.8228 -0.2269 -0.2246 179.8254 179.7506 -0.1994 0.0661 -179.9341 -179.9923 0.0075 0.0894 -179.8876 -179.6924 0.3305 179.8863 -0.133 -0.1135 179.8672 -179.9636 0.0557 0.0133 -179.9674</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11175 NPrTT= 56049 LenC2= 10373 LenP2D= 34053.</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= 227 RedAO= T EigKep= 4.47D-04 NBF= 227</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227</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 12 out of a maximum of 220</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="105">0.00195 0.00355 0.00454 0.00568 0.00705 0.00947 0.01264 0.01470 0.01507 0.01558 0.02030 0.02059 0.02077 0.02088 0.02090 0.02100 0.02110 0.02126 0.02133 0.02134 0.02136 0.02142 0.02149 0.02173 0.03194 0.03432 0.04446 0.04958 0.05134 0.05308 0.06338 0.06704 0.06785 0.06893 0.07256 0.07268 0.07300 0.08353 0.12576 0.14471 0.15758 0.15912 0.15947 0.15995 0.16000 0.16000 0.16000 0.16000 0.16008 0.16017 0.16021 0.16057 0.16294 0.16456 0.17752 0.20088 0.20304 0.20789 0.21989 0.22015 0.22546 0.22716 0.22927 0.23113 0.24296 0.24466 0.24999 0.26179 0.26448 0.29090 0.29752 0.31235 0.31528 0.31625 0.32254 0.32783 0.33099 0.33415 0.33485 0.33507 0.33528 0.33652 0.33799 0.33834 0.34362 0.34740 0.34751 0.34859 0.34968 0.35029 0.35057 0.35166 0.35393 0.39104 0.41702 0.41734 0.41851 0.44173 0.44999 0.45418 0.46064 0.46169 0.46551 0.46670 0.49217</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.12190447D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00196039 0.00000229 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000313 0.00000292 0.00000292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">3.71826 2.79824 2.78357 2.78321 2.95400 2.91166 2.09785 2.96274 2.89638 2.87839 2.09920 2.08847 2.08318 2.67793 2.66740 2.66397 2.67730 2.68233 2.67648 2.07020 2.67565 2.07171 2.08573 2.08992 2.11015 2.11381 2.09116 2.08773 2.67675 2.07132 2.07104 2.67191 2.07285 2.66775 2.07150 2.66177 2.06696 2.66526 2.06724 2.03598 2.02439 1.97310 1.96515 2.07070 1.84751 1.78961 1.89429 1.89126 1.78497 1.98530 1.88982 2.03162 1.88531 1.88043 1.85603 1.90715 1.95218 1.90538 1.96763 1.87489 1.93087 2.25461 2.09761 1.93460 2.23847 2.10867 2.10687 2.11342 2.06231 2.08069 2.10945 2.09303 2.07710 2.10452 2.10154 1.92806 1.90490 1.98806 1.87842 1.87707 1.88379 1.99925 1.90992 1.91590 1.87099 1.88297 1.88092 2.10165 2.09214 2.08940 2.10057 2.09250 2.09011 2.12075 2.08667 2.07577 2.11755 2.08636 2.07920 2.07229 2.10570 2.10519 2.07540 2.10500 2.10278 2.08310 2.08202 2.11806 -1.27160 0.81726 2.94457 2.61944 -1.57490 0.55242 0.81279 2.87480 -1.30194 -3.05692 -0.99491 1.11153 1.33549 -2.84654 -0.78567 -1.08306 1.01809 3.07897 2.68621 0.63173 -1.44197 0.44103 -1.61344 2.59604 -1.55761 2.67111 0.59741 -2.42854 0.72838 -0.25133 2.90559 1.74952 -1.37675 -0.46445 1.59120 -2.60978 -2.66989 -0.61424 1.46797 1.52360 -2.70394 -0.62173 0.31721 -2.88250 2.49225 -0.70746 -1.67416 1.40932 -1.80550 1.29837 2.40886 -0.77045 0.28951 -2.88981 -0.04331 -3.13177 3.08454 -0.00392 3.13664 -0.00162 0.01164 -3.12662 -3.08559 0.06409 -0.00724 -3.14075 3.10075 -0.04016 -0.00420 3.13807 -3.10198 0.05220 0.00283 -3.12618 -0.00827 3.13432 3.13001 -0.01057 0.01061 -3.13463 -3.13906 -0.00111 -0.00290 -3.14085 3.13769 -0.00026 0.00221 3.14155 -3.14006 -0.00072 0.00048 -3.13886 3.12954 -0.00980 3.13781 0.00126 -0.00152 -3.13808 -3.13914 -0.00258 0.00021 3.13676</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="210">0.00003 -0.00007 0.00003 -0.00001 -0.00007 0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00000 0.00007 -0.00004 0.00002 0.00000 -0.00001 -0.00009 0.00006 0.00003 0.00000 0.00002 0.00001 0.00008 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00008 0.00000 -0.00004 0.00001 -0.00005 0.00001 0.00009 0.00000 -0.00004 -0.00010 0.00009 -0.00018 -0.00010 0.00007 -0.00016 0.00021 0.00019 -0.00006 0.00005 0.00024 -0.00012 -0.00002 -0.00006 0.00004 -0.00013 -0.00006 0.00011 0.00007 -0.00004 0.00007 -0.00005 -0.00002 -0.00007 0.00002 0.00006 0.00018 -0.00023 0.00006 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00003 0.00004 -0.00012 -0.00001 -0.00003 0.00009 0.00004 0.00007 0.00006 -0.00004 0.00001 -0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00005 -0.00001 -0.00003 -0.00008 0.00011 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00056 0.00011 0.00035 0.00057 0.00012 0.00036 0.00019 0.00010 0.00006 0.00010 0.00001 -0.00003 0.00038 0.00049 0.00046 0.00044 0.00055 0.00053 -0.00003 -0.00012 0.00005 0.00032 0.00023 0.00040 0.00009 0.00000 0.00017 0.00019 0.00026 -0.00024 -0.00016 0.00000 0.00008 -0.00031 -0.00037 -0.00030 -0.00014 -0.00021 -0.00014 -0.00026 -0.00033 -0.00026 0.00012 0.00030 0.00006 0.00025 -0.00011 0.00007 -0.00119 -0.00090 -0.00106 -0.00076 -0.00091 -0.00061 0.00008 -0.00009 0.00001 -0.00016 0.00001 0.00008 0.00009 0.00016 -0.00008 -0.00006 0.00011 0.00014 0.00025 0.00019 -0.00003 -0.00009 -0.00028 -0.00006 0.00001 0.00023 0.00002 0.00006 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 -0.00002 -0.00010 -0.00007 0.00002 -0.00003 0.00008 0.00003 0.00001 0.00015 -0.00021 -0.00007 -0.00001 0.00001 0.00004 0.00006 0.00000 -0.00003 -0.00014 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">0.00008 -0.00021 0.00002 -0.00006 -0.00004 0.00016 0.00001 -0.00019 0.00009 0.00011 0.00000 0.00004 -0.00001 0.00006 -0.00002 -0.00003 -0.00008 0.00009 0.00008 0.00001 0.00006 0.00000 0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00007 0.00000 0.00019 0.00006 0.00019 0.00020 0.00018 0.00014 -0.00033 -0.00009 -0.00013 -0.00022 0.00020 0.00020 -0.00015 0.00002 -0.00003 -0.00021 -0.00005 0.00002 -0.00004 0.00029 -0.00002 -0.00010 0.00013 -0.00003 -0.00015 0.00006 0.00010 0.00033 -0.00035 0.00003 -0.00005 0.00007 -0.00003 -0.00009 0.00001 0.00007 0.00008 -0.00016 0.00008 -0.00009 0.00006 0.00002 0.00007 0.00009 -0.00004 0.00002 -0.00014 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00004 -0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00007 0.00007 0.00005 0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00153 0.00138 0.00144 0.00090 0.00075 0.00081 0.00131 0.00114 0.00111 0.00186 0.00170 0.00166 0.00102 0.00117 0.00118 0.00042 0.00056 0.00057 0.00199 0.00218 0.00222 0.00188 0.00207 0.00211 0.00222 0.00241 0.00245 -0.00146 -0.00119 -0.00136 -0.00108 -0.00166 -0.00139 -0.00173 -0.00192 -0.00179 -0.00151 -0.00170 -0.00157 -0.00173 -0.00193 -0.00179 0.00086 0.00104 0.00086 0.00104 0.00073 0.00091 -0.00251 -0.00214 -0.00225 -0.00189 -0.00215 -0.00179 0.00033 0.00017 0.00009 -0.00007 -0.00026 -0.00024 0.00004 0.00005 -0.00013 -0.00003 0.00005 0.00015 0.00031 0.00031 -0.00003 -0.00004 -0.00034 -0.00014 0.00003 0.00022 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00011 -0.00014 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00007 -0.00019 -0.00012 -0.00001 0.00003 0.00002 0.00005 0.00000 -0.00003 -0.00006 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">3.71834 2.79803 2.78359 2.78315 2.95396 2.91183 2.09786 2.96254 2.89648 2.87849 2.09920 2.08850 2.08317 2.67799 2.66739 2.66394 2.67722 2.68242 2.67656 2.07021 2.67571 2.07172 2.08576 2.08988 2.11012 2.11383 2.09118 2.08774 2.67677 2.07133 2.07106 2.67199 2.07285 2.66774 2.07150 2.66176 2.06697 2.66533 2.06724 2.03617 2.02445 1.97329 1.96534 2.07088 1.84765 1.78928 1.89420 1.89113 1.78475 1.98550 1.89002 2.03147 1.88532 1.88040 1.85582 1.90710 1.95220 1.90534 1.96793 1.87487 1.93077 2.25474 2.09758 1.93445 2.23853 2.10878 2.10720 2.11307 2.06233 2.08065 2.10952 2.09301 2.07701 2.10453 2.10161 1.92814 1.90474 1.98814 1.87833 1.87713 1.88381 1.99932 1.91002 1.91586 1.87101 1.88283 1.88090 2.10169 2.09212 2.08937 2.10058 2.09254 2.09007 2.12071 2.08666 2.07581 2.11755 2.08629 2.07927 2.07234 2.10572 2.10512 2.07539 2.10499 2.10280 2.08310 2.08204 2.11803 -1.27007 0.81863 2.94601 2.62034 -1.57415 0.55323 0.81410 2.87595 -1.30083 -3.05506 -0.99322 1.11319 1.33652 -2.84537 -0.78449 -1.08264 1.01865 3.07954 2.68819 0.63391 -1.43975 0.44291 -1.61137 2.59815 -1.55539 2.67351 0.59986 -2.43000 0.72719 -0.25268 2.90451 1.74785 -1.37814 -0.46618 1.58928 -2.61157 -2.67140 -0.61594 1.46640 1.52187 -2.70587 -0.62352 0.31807 -2.88147 2.49311 -0.70642 -1.67343 1.41022 -1.80800 1.29623 2.40661 -0.77234 0.28736 -2.89160 -0.04297 -3.13159 3.08463 -0.00399 3.13638 -0.00186 0.01168 -3.12656 -3.08572 0.06406 -0.00719 -3.14060 3.10106 -0.03985 -0.00424 3.13804 -3.10231 0.05206 0.00286 -3.12595 -0.00827 3.13431 3.13001 -0.01060 0.01060 -3.13467 -3.13916 -0.00125 -0.00292 -3.14084 3.13769 -0.00023 0.00222 3.14153 -3.14005 -0.00073 0.00049 -3.13879 3.12935 -0.00993 3.13781 0.00129 -0.00150 -3.13803 -3.13914 -0.00261 0.00014 3.13667</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">0.000060 0.000010 0.008951 0.001960</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.756495e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 3 11 12 5 6 20 5 7 8 21 22 23 7 9 10 15 16 13 24 14 25 26 27 28 29 30 31 14 32 33 17 34 18 35 19 36 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.9676 1.4808 1.473 1.4728 1.5632 1.5408 1.1101 1.5678 1.5327 1.5232 1.1109 1.1052 1.1024 1.4171 1.4115 1.4097 1.4168 1.4194 1.4163 1.0955 1.4159 1.0963 1.1037 1.1059 1.1166 1.1186 1.1066 1.1048 1.4165 1.0961 1.0959 1.4139 1.0969 1.4117 1.0962 1.4085 1.0938 1.4104 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">3 3 11 2 2 2 5 5 6 5 5 5 7 7 8 3 3 3 4 4 22 3 3 7 4 4 6 4 4 15 6 6 13 7 7 14 2 2 2 26 26 27 2 2 2 29 29 30 9 9 14 10 10 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 12 12 5 6 20 6 20 20 7 8 21 8 21 21 4 22 23 22 23 23 7 9 9 6 10 10 15 16 16 13 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 13 33 33 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">116.6533 115.9893 113.0505 112.5946 118.6424 105.8546 102.537 108.5346 108.361 102.2711 113.7494 108.2785 116.4033 108.0201 107.7408 106.3428 109.2716 111.8516 109.17 112.737 107.4234 110.6308 129.1795 120.184 110.8443 128.2549 120.8181 120.7147 121.0898 118.1614 119.215 120.8627 119.9221 119.0088 120.5802 120.4094 110.47 109.1429 113.9073 107.6255 107.5482 107.9333 114.5485 109.4305 109.7728 107.1996 107.8862 107.7689 120.4155 119.8709 119.7136 120.3536 119.8914 119.7547 121.5101 119.5573 118.9326 121.3268 119.5399 119.1295 118.7336 120.6479 120.6184 118.9119 120.6076 120.4803 119.3528 119.2909 121.3557</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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 7 7 7 8 8 8 21 21 21 5 5 8 8 21 21 5 5 7 7 21 21 3 3 9 9 3 3 7 7 4 4 6 6 4 4 16 16 4 4 15 15 6 6 24 24 7 7 25 25 9 9 32 32 8 8 34 34 8 8 35 35 15 15 36 36 16 16 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">5 6 20 5 6 20 26 27 28 26 27 28 29 30 31 29 30 31 4 22 23 4 22 23 4 22 23 7 9 7 9 7 9 3 22 23 3 22 23 3 22 23 6 10 6 10 6 10 15 16 15 16 15 16 4 10 4 10 13 24 13 24 14 25 14 25 17 34 17 34 18 35 18 35 14 32 14 32 13 33 13 33 10 33 10 33 19 36 19 36 19 37 19 37 1 18 1 18 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-72.8571 46.8253 168.7115 150.0826 -90.235 31.6512 46.5697 164.7141 -74.5956 -175.1488 -57.0044 63.6859 76.5182 -163.0947 -45.0154 -62.0547 58.3324 176.4118 153.9083 36.1957 -82.6186 25.2691 -92.4435 148.7422 -89.2442 153.0432 34.2289 -139.1454 41.7328 -14.4001 166.4781 100.2399 -78.8819 -26.611 91.1689 -149.5293 -152.9735 -35.1935 84.1082 87.2957 -154.9243 -35.6226 18.1745 -165.1552 142.7953 -40.5344 -95.9224 80.7479 -103.4474 74.3912 138.0178 -44.1437 16.5876 -165.5738 -2.4813 -179.437 176.7312 -0.2245 179.7162 -0.0927 0.667 -179.1419 -176.7912 3.672 -0.415 -179.9518 177.6597 -2.3012 -0.2408 179.7982 -177.7302 2.991 0.1621 -179.1167 -0.4741 179.5834 179.3366 -0.6059 0.6077 -179.6012 -179.8547 -0.0636 -0.1659 -179.9573 179.7767 -0.0147 0.1269 179.9976 -179.9119 -0.0412 0.0276 -179.8434 179.3093 -0.5617 179.7835 0.0721 -0.0872 -179.7986 -179.8594 -0.1478 0.0118</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.447443"
                                 y3="1.584404"
                                 z3="1.525102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.410076"
                                 y3="-2.832265"
                                 z3="-0.069301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.513566"
                                 y3="-1.660592"
                                 z3="-0.990171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.12015"
                                 y3="0.217249"
                                 z3="-1.357902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.098461"
                                 y3="-1.310383"
                                 z3="-1.547624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.018318"
                                 y3="-0.361751"
                                 z3="-0.387387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.090831"
                                 y3="0.686721"
                                 z3="-0.580635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.416444"
                                 y3="0.540914"
                                 z3="-0.656343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.216676"
                                 y3="-0.128953"
                                 z3="0.273415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.352384"
                                 y3="1.965503"
                                 z3="-0.106395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.918951"
                                 y3="-2.464319"
                                 z3="1.290437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.706884"
                                 y3="-3.566218"
                                 z3="0.030995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.483989"
                                 y3="1.164546"
                                 z3="0.753221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.563116"
                                 y3="2.19702"
                                 z3="0.567744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.376326"
                                 y3="1.343438"
                                 z3="-1.291183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.672685"
                                 y3="0.050602"
                                 z3="0.634329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.577794"
                                 y3="1.655498"
                                 z3="-0.646735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.866988"
                                 y3="0.356404"
                                 z3="1.288256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.807578"
                                 y3="1.158607"
                                 z3="0.636788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.177327"
                                 y3="-1.949096"
                                 z3="-1.846014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.103591"
                                 y3="0.709843"
                                 z3="-2.363316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.683867"
                                 y3="-1.903501"
                                 z3="-1.039363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.027806"
                                 y3="-1.587234"
                                 z3="-2.610685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.938255"
                                 y3="-0.929189"
                                 z3="0.420591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.635873"
                                 y3="2.77144"
                                 z3="-0.246669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.02443"
                                 y3="-1.815226"
                                 z3="1.204871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.611594"
                                 y3="-3.385936"
                                 z3="1.809536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.65329"
                                 y3="-1.934901"
                                 z3="1.916441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.539316"
                                 y3="-2.980975"
                                 z3="0.449414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.56261"
                                 y3="-4.458865"
                                 z3="0.661629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.997576"
                                 y3="-3.924908"
                                 z3="-0.969336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.419629"
                                 y3="1.359696"
                                 z3="1.27385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.781608"
                                 y3="3.193881"
                                 z3="0.947079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.19342"
                                 y3="1.729667"
                                 z3="-2.293161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.922835"
                                 y3="-0.5827"
                                 z3="1.127751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.319572"
                                 y3="2.279036"
                                 z3="-1.147079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.057473"
                                 y3="-0.026856"
                                 z3="2.291251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.0925999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 8.311116 0.000000 8.081599 1.493830 0.000000 6.209740 3.647139 2.516057 0.000000 6.969827 2.494373 1.560744 1.554813 0.000000 7.948756 2.564094 1.518259 2.418716 2.435550 0.000000 6.927409 3.570244 2.419980 1.513613 2.430697 1.413107 0.000000 4.700694 4.439839 3.680085 1.509080 2.552767 3.561563 2.512652 0.000000 8.920161 3.269427 2.615942 3.730343 3.799372 1.388134 2.431860 4.772732 0.000000 7.003190 4.798258 3.735720 2.605958 3.792215 2.436911 1.388739 3.162010 2.829591 0.000000 7.548390 1.491803 2.490124 3.909506 3.171650 2.905941 3.668720 4.274979 3.430424 4.665011 0.000000 9.759832 1.493472 2.469453 4.922985 3.792717 3.304206 4.590556 5.860273 3.483310 5.696796 2.448894 0.000000 8.974551 4.577352 3.860491 4.282993 4.783405 2.403905 2.781132 5.137123 1.405279 2.433970 4.476235 4.848261 0.000000 8.090790 5.198946 4.290667 3.850652 4.780291 2.785029 2.401541 4.480845 2.433911 1.404968 4.995362 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6030378 0.1313810 0.1219248</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
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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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <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>
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                        <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>
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                        <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>
                     </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="227">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="227">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="227">1.21239 0.78786 1.05311 1.34118 1.27869 0.26647 0.52953 0.45813 0.01332 0.02306 0.02403 1.15952 0.83073 0.84226 0.76002 1.02724 1.00903 0.93881 0.20461 0.21118 0.09952 1.17437 0.81397 0.72718 0.62363 0.89317 0.83740 0.86027 0.13108 0.05178 0.12153 1.17424 0.81394 0.71796 0.67461 0.87567 0.88184 0.90126 0.02985 0.14433 0.19947 1.17430 0.81408 0.72336 0.64853 0.87752 0.85560 0.92952 0.16763 0.11009 0.27899 1.17436 0.81373 0.75609 0.40115 0.89973 0.89665 0.81051 -0.04406 -0.07599 0.12657 1.17438 0.81373 0.75703 0.40200 0.87369 0.92694 0.79957 -0.04153 -0.11713 0.11798 1.17438 0.81387 0.75782 0.38133 0.88659 0.81560 0.89463 -0.08457 0.04873 -0.25834 1.17433 0.81397 0.75107 0.53246 0.90673 0.92476 0.80824 0.14441 0.12367 0.20681 1.17433 0.81397 0.75064 0.54827 0.90321 0.93185 0.80412 0.13914 0.15976 0.19788 1.17427 0.81423 0.73082 0.71976 0.92487 0.94032 0.81795 0.18879 0.22080 0.11775 1.17429 0.81427 0.73548 0.69242 0.82986 0.90211 0.94789 0.12991 0.18698 0.22750 1.17438 0.81411 0.75391 0.52700 0.90700 0.90983 0.80500 0.15507 -0.00731 0.22247 1.17438 0.81412 0.75510 0.51899 0.88844 0.93156 0.80133 0.01700 0.13207 0.19809 1.17436 0.81400 0.75307 0.55092 0.89396 0.82140 0.91489 0.11060 0.21235 0.23203 1.17434 0.81389 0.75345 0.52432 0.90416 0.82717 0.90217 0.11608 0.22588 0.07371 1.17436 0.81405 0.75419 0.51185 0.91301 0.82987 0.88798 0.10541 0.20219 -0.01905 1.17435 0.81403 0.75346 0.52423 0.88993 0.81828 0.92526 -0.01037 0.14380 0.18444 1.17446 0.81400 0.74688 0.66705 0.79887 0.86388 0.89810 0.01504 0.19918 0.06748 0.51193 0.25182 0.51116 0.24373 0.51215 0.22251 0.51804 0.24784 0.52158 0.23566 0.51923 0.22597 0.52056 0.25991 0.51487 0.25698 0.51482 0.26064 0.51900 0.28232 0.51419 0.25700 0.51482 0.25420 0.51976 0.25088 0.51944 0.25129 0.51866 0.23591 0.51843 0.27819 0.51498 0.23564 0.51472 0.23652</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7374 -0.3526 -0.7069</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8491</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.6533 -120.6492 -117.3671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3567 6.2033 -4.8618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7634 1.2407 4.5228 -2.3567 6.2033 -4.8618</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">231.4560 -16.2911 -47.2908 70.9527 -25.4093 -16.1702 44.9023 -14.7934 -8.7394 21.6574</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6429.3880 -2276.9224 -906.4750 813.3363 437.9370 819.3440 -128.4456 306.2985 -104.5754 -1383.5692 -1184.1935 -520.8099 -45.9269 152.7536 262.0080</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.853188"
                                 y3="2.19457"
                                 z3="0.911463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.719712"
                                 y3="-2.970713"
                                 z3="-0.16529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.457141"
                                 y3="-1.685862"
                                 z3="-0.852951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.20936"
                                 y3="0.170538"
                                 z3="-1.092479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.069692"
                                 y3="-1.388761"
                                 z3="-1.008119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.987897"
                                 y3="-0.386284"
                                 z3="-0.217802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.027728"
                                 y3="0.650385"
                                 z3="-0.325321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.55412"
                                 y3="0.693293"
                                 z3="-0.604198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.23559"
                                 y3="-0.137382"
                                 z3="0.393528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.297438"
                                 y3="1.939565"
                                 z3="0.177231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.457898"
                                 y3="-3.010226"
                                 z3="1.283719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.961902"
                                 y3="-3.664406"
                                 z3="-0.545979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.50777"
                                 y3="1.153609"
                                 z3="0.908561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.543601"
                                 y3="2.185871"
                                 z3="0.802665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.547063"
                                 y3="1.10821"
                                 z3="-1.525687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.865041"
                                 y3="0.736139"
                                 z3="0.780094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.818484"
                                 y3="1.550135"
                                 z3="-1.09286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.127043"
                                 y3="1.175167"
                                 z3="1.235656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.091975"
                                 y3="1.576729"
                                 z3="0.288627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.901568"
                                 y3="-1.78726"
                                 z3="-1.865175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.093872"
                                 y3="0.473709"
                                 z3="-2.1549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.605053"
                                 y3="-1.753151"
                                 z3="-0.11257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.500984"
                                 y3="-1.903096"
                                 z3="-1.88257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.991313"
                                 y3="-0.926777"
                                 z3="0.470104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.551473"
                                 y3="2.73848"
                                 z3="0.092659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.478136"
                                 y3="-2.555912"
                                 z3="1.511461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.424083"
                                 y3="-4.064038"
                                 z3="1.617544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.22568"
                                 y3="-2.479776"
                                 z3="1.896932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.892241"
                                 y3="-3.227189"
                                 z3="-0.104921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.909253"
                                 y3="-4.720071"
                                 z3="-0.218331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.071909"
                                 y3="-3.657652"
                                 z3="-1.645244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.470498"
                                 y3="1.356864"
                                 z3="1.391538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.765876"
                                 y3="3.18104"
                                 z3="1.204336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.330076"
                                 y3="1.087566"
                                 z3="-2.600716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.108457"
                                 y3="0.434052"
                                 z3="1.513549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.574676"
                                 y3="1.867385"
                                 z3="-1.816667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.353225"
                                 y3="1.205852"
                                 z3="2.305513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.0925999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 9.229753 0.000000 8.462377 1.480764 0.000000 6.321810 3.801112 2.506157 0.000000 7.069220 2.532765 1.563191 1.567813 0.000000 8.331786 2.598837 1.540785 2.429620 2.421411 0.000000 7.159689 3.690095 2.433277 1.532701 2.414261 1.417099 0.000000 4.799276 4.933107 3.845770 1.523177 2.588750 3.722993 2.597220 0.000000 9.397454 3.261584 2.667280 3.764401 3.802033 1.411529 2.451933 4.962540 0.000000 7.192745 4.940289 3.772333 2.648029 3.788383 2.458121 1.409712 3.208615 2.849021 0.000000 8.982230 1.473003 2.513822 4.306197 3.196123 3.069289 4.021707 5.133472 3.493689 5.074494 0.000000 10.684453 1.472810 2.504630 5.006232 3.818730 3.435472 4.733618 6.275937 3.660256 5.890497 2.457188 0.000000 9.418659 4.621725 3.920536 4.334472 4.789106 2.439258 2.815370 5.303118 1.416332 2.457262 4.656204 5.062304 0.000000 8.397498 5.310941 4.348768 3.902811 4.783955 2.822436 2.434737 4.582398 2.458403 1.415894 5.330065 6.018269 1.416475 0.000000 4.248569 6.057528 4.928799 2.555729 3.555292 4.950751 3.798633 1.416769 6.218839 4.286172 6.394841 7.354344 6.525996 5.700652 0.000000 4.248481 5.242610 4.423779 2.562755 3.306990 4.135307 3.097968 1.419427 5.189308 3.436998 5.032973 6.665032 5.390537 4.640944 2.433150 0.000000 2.927905 7.209026 6.193662 3.863814 4.764213 6.183001 4.988430 2.469881 7.403852 5.285588 7.367851 8.571123 7.605058 6.668830 1.413913 2.826037 0.000000 2.928506 6.530084 5.793316 3.865536 4.577734 5.541957 4.469247 2.468067 6.550959 4.613091 6.208181 7.979407 6.642906 5.776263 2.822389 1.411712 2.457779 0.000000 1.967619 7.393305 6.537613 4.354253 5.162793 6.408957 5.238931 2.831661 7.526114 5.402761 7.268525 8.827414 7.636719 6.683274 2.428580 2.430507 1.408549 1.410393 0.000000 9.148821 2.079240 1.110132 2.980948 2.186141 2.164260 3.012782 4.436776 3.098943 4.292507 3.407055 2.527501 4.349966 4.828597 5.318770 5.249032 6.667358 6.608938 7.202627 0.000000 6.747863 4.371690 2.960483 1.110851 2.187347 2.970809 2.153268 2.141312 4.237126 3.085987 5.135163 5.389840 4.776912 4.316822 2.610870 3.438037 4.019870 4.603047 4.813762 3.029472 0.000000 6.646507 2.624837 2.192108 2.194851 1.105169 2.933051 2.913455 2.669740 4.197307 4.164085 2.790274 4.069878 5.138801 5.125190 3.735731 2.929332 4.711560 4.093066 4.838148 3.058747 3.064526 0.000000 7.296819 3.003389 2.222962 2.238134 1.102369 3.356591 3.358905 3.079702 4.718088 4.716263 3.884372 4.108560 5.762288 5.761912 3.658109 3.989485 4.853272 5.108348 5.451466 2.405406 2.426747 1.779385 0.000000 10.336915 3.121150 2.957823 4.614263 4.346301 2.186098 3.450070 5.876273 1.095503 3.944446 3.379485 3.096243 2.180381 3.448920 7.132651 6.095759 8.340916 7.461584 8.464043 3.249768 5.053786 4.706271 5.164205 0.000000 6.479657 5.833198 4.614024 2.928779 4.316442 3.453093 2.182125 3.016939 3.945325 1.096304 5.940358 6.871315 3.452131 2.185877 3.857169 3.212706 4.681254 4.157147 4.790582 5.112552 3.255331 4.642674 5.153001 5.040742 0.000000 7.938056 2.127220 2.702940 3.832321 2.830307 3.158641 3.735794 4.377603 3.834399 4.760329 1.103722 3.410412 4.827289 5.220445 5.639316 4.106456 6.488686 5.195607 6.281716 3.744150 4.790407 2.110735 3.592254 4.010102 5.481694 0.000000 9.624313 2.112169 3.429309 5.286208 4.035168 4.148765 5.114451 6.036392 4.494264 6.175256 1.105940 2.684292 5.662883 6.401462 7.238926 5.878892 8.145535 6.950385 8.000698 4.188203 6.093166 3.528582 4.541625 4.213039 7.025737 1.783400 0.000000 9.385561 2.179400 2.963580 4.678692 3.859840 2.985188 4.021368 5.532712 2.960905 4.832140 1.116645 2.813038 3.977703 4.802787 6.882371 5.321977 7.855632 6.515177 7.678192 3.839020 5.524558 3.546707 4.695944 2.750474 5.769625 1.791171 1.797359 0.000000 11.198298 2.188448 2.977406 5.416913 4.460100 3.421988 4.825929 6.729212 3.197898 5.788605 2.810946 1.118579 4.512910 5.651881 7.891697 7.045390 9.124369 8.393344 9.326317 3.022361 5.812758 4.732705 4.920740 2.373260 6.840247 3.836589 3.123941 2.709884 0.000000 11.219139 2.116147 3.423127 5.865829 4.538228 4.430644 5.691518 7.026742 4.634858 6.863320 2.699288 1.106596 6.010676 6.990578 8.090082 7.318536 9.238113 8.561821 9.429946 3.511254 6.304317 4.600451 4.725967 4.004232 7.828527 3.685933 2.450826 3.156031 1.791040 0.000000 10.974635 2.119101 2.668925 5.072211 3.927271 3.730218 4.947733 6.435421 4.071325 6.148089 3.406320 1.104777 5.464442 6.357526 7.368893 7.039968 8.654692 8.371543 9.080740 2.217304 5.229729 4.415458 3.987525 3.574589 7.091080 4.231581 3.677808 3.827598 1.797453 1.786413 0.000000 10.368737 5.358960 4.834897 5.429436 5.823240 3.433925 3.911442 6.381168 2.180319 3.447084 5.306492 5.589542 1.096094 2.178751 7.603827 6.395171 8.655449 7.601312 8.636011 5.204910 5.847278 6.139686 6.786954 2.508719 4.353700 5.591346 6.222371 4.473750 4.856677 6.477523 6.026895 0.000000 8.680274 6.388614 5.443524 4.815652 5.815365 3.918358 3.430047 5.303022 3.448182 2.180026 6.328418 7.068391 2.179075 1.095950 6.322734 5.253847 7.161756 6.225030 7.102285 5.903636 5.176125 6.119121 6.786000 4.349132 2.516995 6.183906 7.379858 5.728554 6.636885 8.029451 7.414949 2.503677 0.000000 5.096389 6.229101 5.008952 2.759195 3.711859 5.147369 4.079632 2.177991 6.437595 4.647768 6.799227 7.403256 6.811743 6.044998 1.096904 3.430691 2.168631 3.919258 3.419338 5.168409 2.361393 4.151656 3.578459 7.310778 4.275875 6.170169 7.643720 7.328689 7.972661 8.176489 7.253376 7.890400 6.695505 0.000000 5.096509 4.733863 4.083706 2.769332 3.280318 3.641145 2.826929 2.179604 4.522359 3.136981 4.301401 6.132441 4.710979 4.112391 3.429436 1.096190 3.922149 2.168217 3.421626 5.040858 3.806373 2.771558 4.167122 5.380362 3.175640 3.384843 5.163079 4.444529 6.405553 6.760650 6.647968 5.656077 4.759413 4.341269 0.000000 3.030566 8.108856 7.066620 4.739168 5.617037 7.120587 5.923861 3.460105 8.360879 6.201819 8.354366 9.434795 8.559338 7.591587 2.184543 3.919822 1.093787 3.448403 2.179390 7.436431 4.704714 5.636499 5.551200 9.295850 5.539109 7.494858 9.108276 8.884450 10.028630 10.097447 9.435342 9.610846 8.045859 2.502215 5.015920 0.000000 3.028324 7.020203 6.440305 4.743639 5.337955 6.117974 5.140290 3.459178 6.990884 5.166874 6.478139 8.469430 7.001961 6.163729 3.916315 2.182252 3.447308 1.093934 2.179708 7.346170 5.572674 4.706939 5.944819 7.865055 4.742609 5.427773 7.146168 6.698879 8.829429 8.983596 8.974659 7.878376 6.523600 5.013174 2.502372 4.349934 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6359371 0.1151353 0.1066351</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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11175 NPrTT= 56049 LenC2= 10251 LenP2D= 33363.</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= 227 RedAO= T EigKep= 5.27D-04 NBF= 227</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227</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= 222 223 223 223 223 MxSgAt= 37 MxSgA2= 37.</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">-725.435515779013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.537312298888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101796519875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.717017188327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179704889439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.712144922008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004872266319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.724217844504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012072922496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725323794126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001105949622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725354686397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030892271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725357729740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003043343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725357990628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725358042578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725358048157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725358048463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725358048477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.725358048489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-725.725358048</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.137503663614e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.383815865595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.592197626441e+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=340950378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175935 IEndB=      175935 NGot=   402653184 MDV=    67628869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    67628869 LenY=    67576899</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=  25878 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">1.07696383e+00 -1.38727228e-01 -2.78133019e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017063008 0.004433310 0.009321582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016765000 -0.000165773 0.007330300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003994522 -0.006208543 -0.010237439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001524206 0.003296356 -0.011264804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071077 -0.003012682 -0.004186061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011197913 -0.001897250 -0.009513959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033846 -0.013213783 -0.002891555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005293077 0.003655076 -0.011392915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010485774 -0.000400346 0.005335899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170118 0.008427376 0.001871593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009641562 -0.006229279 -0.007593483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012458641 -0.008175165 -0.003906355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011017171 -0.003665942 0.005039084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002798705 0.012190497 0.001887248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035987 0.000983789 -0.001945499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005652590 -0.004255749 0.003822611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007275220 0.006624375 -0.005971505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000471794 -0.004908004 0.009123445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000868297 0.000012317 -0.001004716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003744683 -0.002469366 0.008233294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203685 -0.001089897 0.006961021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642351 0.000952636 0.001824060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079600 -0.000044403 -0.002033148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004293247 -0.001976571 0.000301900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003894407 0.004378931 -0.000691242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006740498 -0.008099862 0.000115861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002800 -0.001931345 0.001798675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006342011 0.004198573 0.003338683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005619943 0.003970185 0.004231378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048820 -0.001139089 0.002080636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960439 0.000613389 -0.002351288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004427883 0.001468123 0.002639159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630010 0.004453524 0.001827675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001568886 0.001172684 -0.004155773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005941390 0.007143638 -0.000179551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002487107 0.001282040 -0.000081249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393494 -0.000373769 0.002316438</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017063008</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005677265</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">-725.740747945176</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934197478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186252302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934252882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934772483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000519601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934843132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934863908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934864370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934864484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934864492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740934864531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-725.740934865</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.130487168464e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.313368479248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.557377925731e+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=340950378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175935 IEndB=      175935 NGot=   402653184 MDV=    67628869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    67628869 LenY=    67576899</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=  25878 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="227">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227</array>
                     <array dataType="xsd:string" dictRef="x:label" size="227">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="227">-13.990260 -9.962376 -9.935081 -9.923240 -9.921442 -9.921075 -9.917970 -9.916801 -9.915177 -9.914149 -9.909742 -9.909490 -9.906723 -9.906140 -9.905895 -9.905416 -9.904472 -9.896233 -0.839386 -0.802816 -0.787316 -0.753225 -0.732565 -0.691929 -0.689228 -0.670564 -0.649609 -0.638559 -0.625368 -0.567425 -0.562792 -0.551265 -0.539383 -0.514248 -0.505853 -0.465817 -0.456349 -0.433619 -0.425461 -0.415720 -0.414507 -0.403909 -0.397034 -0.394609 -0.388481 -0.380345 -0.369615 -0.360462 -0.349356 -0.345369 -0.336724 -0.332094 -0.328649 -0.322864 -0.318496 -0.312820 -0.305759 -0.303567 -0.295357 -0.287765 -0.269375 -0.252697 -0.238923 -0.225310 -0.218349 -0.211183 -0.157748 -0.051967 -0.048242 -0.045526 -0.039749 -0.033727 0.045059 0.051952 0.057746 0.073379 0.078500 0.084846 0.089408 0.095336 0.100747 0.105464 0.107863 0.115569 0.122412 0.128873 0.131212 0.140523 0.148716 0.149831 0.151780 0.163224 0.164074 0.168987 0.176309 0.178871 0.188518 0.193806 0.197427 0.202202 0.202507 0.215410 0.222567 0.228945 0.237435 0.246982 0.252375 0.253929 0.267054 0.274399 0.285565 0.289841 0.292276 0.298537 0.300271 0.307739 0.315751 0.319027 0.326126 0.331555 0.338243 0.342059 0.346352 0.350000 0.354412 0.361300 0.370744 0.372794 0.377697 0.384120 0.390340 0.397573 0.400664 0.405691 0.412257 0.418481 0.421030 0.430210 0.436605 0.439626 0.445947 0.449659 0.457693 0.460542 0.467852 0.473231 0.484411 0.501375 0.510114 0.518340 0.533115 0.543023 0.552954 0.555171 0.571955 0.590774 0.612496 0.621130 0.626097 0.628422 0.642759 0.658703 0.662886 0.691347 0.723713 0.734332 0.747134 0.761166 0.775820 0.785186 0.842900 0.870708 0.875023 0.890893 0.912957 0.922387 0.928188 0.942193 0.949541 0.955490 0.979795 0.987913 1.007682 1.021528 1.031146 1.042720 1.054310 1.060251 1.077049 1.092920 1.107746 1.117229 1.142818 1.157706 1.163886 1.192906 1.208129 1.237946 1.247124 1.272010 1.298541 1.341139 1.364750 1.386714 1.458516 1.478399 1.492565 1.591315 7.467622 22.285717 22.381585 22.512705 22.542421 22.551703 22.561753 22.588276 22.598664 22.613770 22.641611 22.684519 22.690424 22.698708 22.720286 22.730702 22.773492 22.808536 31.538335</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="227">22.049621 15.957399 15.958645 15.954990 15.954777 15.954789 15.956377 15.954530 15.954236 15.957843 15.952945 15.957633 15.955831 15.955732 15.954023 15.953530 15.954424 15.956344 1.700205 1.397713 1.445110 1.091866 1.269931 1.477718 1.606937 1.580615 1.576024 1.420132 1.560408 1.475352 1.453671 1.451579 1.509466 1.336534 1.395327 1.077108 1.001334 1.211210 1.268130 1.259867 1.316555 1.273345 1.188117 1.156936 1.196142 1.197501 1.227522 1.235204 1.069668 1.012328 1.194405 1.091452 1.224612 1.159623 1.336284 1.255340 1.382730 1.408680 1.420321 1.260208 0.924793 0.756624 1.136133 1.136950 1.183150 1.190115 1.729718 1.361773 1.465772 1.416508 1.394118 1.452954 0.287192 0.340282 0.390929 1.223320 1.368622 1.204975 1.481955 1.114355 1.451082 1.219055 1.201151 1.233754 1.180025 1.232556 1.188030 1.177562 1.190213 1.259069 1.350950 1.194951 1.304767 1.163405 1.087313 1.259262 1.103711 1.234143 1.510457 1.419919 1.212675 1.109162 1.108086 1.241536 1.188573 1.422277 1.404618 1.340981 1.368919 1.557578 1.705401 1.596941 1.422671 1.430796 1.513104 1.490078 1.430672 1.499934 1.318218 1.410077 1.733286 1.955374 1.373716 1.768372 1.528363 1.634626 1.919407 1.881980 2.192718 1.844957 1.884720 1.978961 1.751966 1.974015 1.885883 1.837656 1.871658 1.884989 1.942169 1.769500 1.883725 2.139934 2.059842 1.712225 1.691106 1.812295 2.006693 2.251244 1.715872 1.861359 1.987873 2.279881 1.790247 2.004323 2.051803 2.192222 3.233505 2.219131 1.971770 2.919214 2.221665 2.007195 2.153182 2.520598 2.125494 2.254925 2.037702 2.267701 2.375016 2.479515 2.487351 2.885824 2.278040 2.748108 2.815039 2.892822 2.865983 2.900687 2.867830 2.972604 2.884030 3.009271 2.977734 2.845734 2.724780 3.055454 2.986012 2.634781 2.875409 2.771384 2.713162 2.649033 2.628405 2.659169 2.618195 2.620838 2.707959 2.620586 2.647881 3.204712 2.675354 2.801334 2.831964 3.013452 3.028252 3.651210 3.032488 3.208458 3.353666 57.406843 57.406252 57.404811 57.389910 57.409914 57.407871 57.400837 57.401733 57.400694 57.402962 57.396056 57.403151 57.398815 57.396729 57.385356 57.383227 57.388611 80.071424</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.130487168464D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4809S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T00:12:27.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.012243 -0.082923 -0.234380 -0.413173 -0.579633 0.241259 0.293347 0.569949 -0.386441 -0.423176 -0.649555 -0.640712 -0.261445 -0.231079 -0.477577 -0.315173 -0.173858 -0.217413 -0.244930 0.236259 0.245119 0.265342 0.234116 0.242756 0.254794 0.219530 0.228160 0.224543 0.198682 0.228810 0.230975 0.229356 0.229274 0.245426 0.203388 0.249378 0.248762</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.92108 -9.91797 -9.91680 -9.91518 -9.91415 -9.90974 -9.90949 -9.90672 -9.90614 -9.90589 -9.90542 -9.90447 -9.89623 -0.83939 -0.80282 -0.78732 -0.75323 -0.73257 -0.69193 -0.68923 -0.67056 -0.64961 -0.63856 -0.62537 -0.56743 -0.56279 -0.55126 -0.53938 -0.51425 -0.50585 -0.46582 -0.45635 -0.43362 -0.42546 -0.41572 -0.41451 -0.40391 -0.39703 -0.39461 -0.38848 -0.38035 -0.36961 -0.36046 -0.34936 -0.34537 -0.33672 -0.33209 -0.32865 -0.32286 -0.31850 -0.31282 -0.30576 -0.30357 -0.29536 -0.28777 -0.26937 -0.25270 -0.23892 -0.22531 -0.21835 -0.21118 -0.15775</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.05197 -0.04824 -0.04553 -0.03975 -0.03373 0.04506 0.05195 0.05775 0.07338 0.07850 0.08485 0.08941 0.09534 0.10075 0.10546 0.10786 0.11557 0.12241 0.12887 0.13121 0.14052 0.14872 0.14983 0.15178 0.16322 0.16407 0.16899 0.17631 0.17887 0.18852 0.19381 0.19743 0.20220 0.20251 0.21541 0.22257 0.22894 0.23744 0.24698 0.25238 0.25393 0.26705 0.27440 0.28556 0.28984 0.29228 0.29854 0.30027 0.30774 0.31575 0.31903 0.32613 0.33156 0.33824 0.34206 0.34635 0.35000 0.35441 0.36130 0.37074 0.37279 0.37770 0.38412 0.39034 0.39757 0.40066 0.40569 0.41226 0.41848 0.42103 0.43021 0.43661 0.43963 0.44595 0.44966 0.45769 0.46054 0.46785 0.47323 0.48441 0.50138 0.51011 0.51834 0.53312 0.54302 0.55295 0.55517 0.57195 0.59077 0.61250 0.62113 0.62610 0.62842 0.64276 0.65870 0.66289 0.69135 0.72371 0.73433 0.74713 0.76117 0.77582 0.78519 0.84290 0.87071 0.87502 0.89089 0.91296 0.92239 0.92819 0.94219 0.94954 0.95549 0.97980 0.98791 1.00768 1.02153 1.03115 1.04272 1.05431 1.06025 1.07705 1.09292 1.10775 1.11723 1.14282 1.15771 1.16389 1.19291 1.20813 1.23795 1.24712 1.27201 1.29854 1.34114 1.36475 1.38671 1.45852 1.47840 1.49256 1.59131 7.46762 22.28572 22.38158 22.51270 22.54242 22.55170 22.56175 22.58828 22.59866 22.61377 22.64161 22.68452 22.69042 22.69871 22.72029 22.73070 22.77349 22.80854 31.53834</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="227">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="227">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="227">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.000094 -0.097560 -0.206667 -0.342899 -0.542310 0.276903 0.240031 0.527326 -0.418213 -0.416917 -0.635969 -0.616479 -0.246058 -0.238901 -0.456246 -0.385655 -0.181814 -0.191234 -0.227672 0.229269 0.238476 0.234110 0.232511 0.238970 0.253482 0.225701 0.218700 0.212512 0.187424 0.224425 0.222377 0.225400 0.226457 0.238210 0.255630 0.248687 0.248085</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">1.12015502e+00 -3.91745712e-01 -2.53233547e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8471 -0.9957 -0.6437</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0842</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0827 5.3955 -1.3029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.1645 -0.1842 7.3487 -0.0827 5.3955 -1.3029</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">275.0659 -73.6805 -30.4283 94.4702 -50.3362 -12.4297 44.3639 -21.6893 2.3517 16.5326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7337.0953 -2743.6352 -749.3789 1261.7323 230.7915 1237.1657 -156.2224 91.3241 -138.3858 -1651.6631 -1262.1123 -578.2376 -45.4338 65.6881 376.0839</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">-725.7409349</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.348E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.948E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.3266443,-0.1369205,5.4635648,-0.0614489,4.0114486,-0.9686984</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18Br1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.120155 -0.3917457 -0.2532335</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="-5.85318789"
                        y3="2.19456966"
                        z3="0.91146278">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013762 0.000001570 0.000007664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021283 -0.000001742 -0.000003485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022828 -0.000036678 -0.000049125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033587 -0.000052718 -0.000015038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007542 0.000061059 0.000014737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020585 -0.000000090 -0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007510 0.000021807 0.000009265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000056163 0.000029242 -0.000095084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004489 -0.000019915 -0.000005135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000025203 0.000006606 -0.000005698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005401 -0.000005527 0.000030131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020625 -0.000003059 -0.000003078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005567 0.000011866 0.000005463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006100 0.000003107 0.000007298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000042589 -0.000003974 0.000014046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004309 -0.000018623 0.000054402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018522 0.000006165 0.000029098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000030196 -0.000014680 0.000015149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023935 0.000008298 -0.000029679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005865 0.000013002 0.000004983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005370 0.000008309 0.000009215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008041 -0.000011893 0.000012425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005338 -0.000015960 0.000015587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006275 0.000001092 -0.000002811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006221 -0.000000235 0.000002148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016916 -0.000002223 0.000006749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000545 0.000007078 -0.000009132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008225 -0.000001536 -0.000004197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010600 0.000003164 -0.000005713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003372 -0.000004042 -0.000008884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007043 0.000005275 -0.000003329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004085 0.000002503 0.000001145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004318 0.000003876 0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001484 -0.000000687 0.000001011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008977 -0.000002483 -0.000007425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006581 0.000001875 0.000002672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000155 0.000000173 0.000003514</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.71971161"
                        y3="-2.97071277"
                        z3="-0.1652905"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.45714112"
                        y3="-1.68586219"
                        z3="-0.85295107"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20936027"
                        y3="0.17053811"
                        z3="-1.09247873"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06969201"
                        y3="-1.38876052"
                        z3="-1.0081185"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.98789743"
                        y3="-0.38628435"
                        z3="-0.21780167"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02772781"
                        y3="0.6503847"
                        z3="-0.32532086"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55411979"
                        y3="0.69329291"
                        z3="-0.60419796"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2355903"
                        y3="-0.13738156"
                        z3="0.39352751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2974383"
                        y3="1.93956458"
                        z3="0.1772309"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45789831"
                        y3="-3.010226"
                        z3="1.28371926"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96190197"
                        y3="-3.66440577"
                        z3="-0.54597892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.50777025"
                        y3="1.15360862"
                        z3="0.90856132"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.54360114"
                        y3="2.18587144"
                        z3="0.80266458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.54706273"
                        y3="1.10820953"
                        z3="-1.52568708"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.8650411"
                        y3="0.73613949"
                        z3="0.78009441"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.81848359"
                        y3="1.55013511"
                        z3="-1.09285971"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.12704315"
                        y3="1.17516675"
                        z3="1.23565629"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.09197462"
                        y3="1.57672874"
                        z3="0.28862706"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90156822"
                        y3="-1.78725969"
                        z3="-1.8651748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.09387226"
                        y3="0.47370887"
                        z3="-2.15490006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.60505303"
                        y3="-1.75315076"
                        z3="-0.11257028"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.50098408"
                        y3="-1.90309557"
                        z3="-1.88256979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.99131344"
                        y3="-0.92677709"
                        z3="0.47010419"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.55147306"
                        y3="2.73848018"
                        z3="0.09265862"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.47813585"
                        y3="-2.55591176"
                        z3="1.51146124"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.42408332"
                        y3="-4.0640381"
                        z3="1.61754435"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.22567971"
                        y3="-2.47977624"
                        z3="1.89693211"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.89224056"
                        y3="-3.22718898"
                        z3="-0.10492146"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90925334"
                        y3="-4.7200712"
                        z3="-0.21833114"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.07190904"
                        y3="-3.65765248"
                        z3="-1.64524428"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.4704978"
                        y3="1.35686371"
                        z3="1.39153759"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.76587577"
                        y3="3.18103954"
                        z3="1.2043364"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.33007577"
                        y3="1.08756563"
                        z3="-2.60071634"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.10845687"
                        y3="0.43405166"
                        z3="1.51354946"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.5746757"
                        y3="1.86738452"
                        z3="-1.81666657"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.35322547"
                        y3="1.20585224"
                        z3="2.30551263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.0925999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182582</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H18BrN)]</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="-5.85319"
                        y3="2.19457"
                        z3="0.91146"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.71971"
                        y3="-2.97071"
                        z3="-0.16529"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.45714"
                        y3="-1.68586"
                        z3="-0.85295"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20936"
                        y3="0.17054"
                        z3="-1.09248"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06969"
                        y3="-1.38876"
                        z3="-1.00812"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9879"
                        y3="-0.38628"
                        z3="-0.2178"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02773"
                        y3="0.65039"
                        z3="-0.32532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55412"
                        y3="0.69329"
                        z3="-0.6042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.23559"
                        y3="-0.13738"
                        z3="0.39353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.29744"
                        y3="1.93957"
                        z3="0.17723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4579"
                        y3="-3.01023"
                        z3="1.28372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9619"
                        y3="-3.66441"
                        z3="-0.54598"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.50777"
                        y3="1.15361"
                        z3="0.90856"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5436"
                        y3="2.18587"
                        z3="0.80267"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.54706"
                        y3="1.10821"
                        z3="-1.52569"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.86504"
                        y3="0.73614"
                        z3="0.78009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.81848"
                        y3="1.55014"
                        z3="-1.09286"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.12704"
                        y3="1.17517"
                        z3="1.23566"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.09197"
                        y3="1.57673"
                        z3="0.28863"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.90157"
                        y3="-1.78726"
                        z3="-1.86518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.09387"
                        y3="0.47371"
                        z3="-2.1549"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.60505"
                        y3="-1.75315"
                        z3="-0.11257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.50098"
                        y3="-1.9031"
                        z3="-1.88257"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.99131"
                        y3="-0.92678"
                        z3="0.4701"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.55147"
                        y3="2.73848"
                        z3="0.09266"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.47814"
                        y3="-2.55591"
                        z3="1.51146"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.42408"
                        y3="-4.06404"
                        z3="1.61754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.22568"
                        y3="-2.47978"
                        z3="1.89693"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.89224"
                        y3="-3.22719"
                        z3="-0.10492"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90925"
                        y3="-4.72007"
                        z3="-0.21833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.07191"
                        y3="-3.65765"
                        z3="-1.64524"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.4705"
                        y3="1.35686"
                        z3="1.39154"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.76588"
                        y3="3.18104"
                        z3="1.20434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.33008"
                        y3="1.08757"
                        z3="-2.60072"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.10846"
                        y3="0.43405"
                        z3="1.51355"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.57468"
                        y3="1.86739"
                        z3="-1.81667"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.35323"
                        y3="1.20585"
                        z3="2.30551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 Br 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.0925999999998</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/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/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-21025.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=000182582-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">000182582</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.000250 0.000059 0.121384 0.028485</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.438852e-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">1317.2008783129</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">227</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">523</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">227</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-5.853188"
                                 y3="2.19457"
                                 z3="0.911463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.719712"
                                 y3="-2.970713"
                                 z3="-0.16529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.457141"
                                 y3="-1.685862"
                                 z3="-0.852951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.20936"
                                 y3="0.170538"
                                 z3="-1.092479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.069692"
                                 y3="-1.388761"
                                 z3="-1.008119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.987897"
                                 y3="-0.386284"
                                 z3="-0.217802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.027728"
                                 y3="0.650385"
                                 z3="-0.325321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.55412"
                                 y3="0.693293"
                                 z3="-0.604198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.23559"
                                 y3="-0.137382"
                                 z3="0.393528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.297438"
                                 y3="1.939565"
                                 z3="0.177231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.457898"
                                 y3="-3.010226"
                                 z3="1.283719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.961902"
                                 y3="-3.664406"
                                 z3="-0.545979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.50777"
                                 y3="1.153609"
                                 z3="0.908561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.543601"
                                 y3="2.185871"
                                 z3="0.802665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.547063"
                                 y3="1.10821"
                                 z3="-1.525687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.865041"
                                 y3="0.736139"
                                 z3="0.780094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.818484"
                                 y3="1.550135"
                                 z3="-1.09286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.127043"
                                 y3="1.175167"
                                 z3="1.235656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.091975"
                                 y3="1.576729"
                                 z3="0.288627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.901568"
                                 y3="-1.78726"
                                 z3="-1.865175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.093872"
                                 y3="0.473709"
                                 z3="-2.1549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.605053"
                                 y3="-1.753151"
                                 z3="-0.11257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.500984"
                                 y3="-1.903096"
                                 z3="-1.88257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.991313"
                                 y3="-0.926777"
                                 z3="0.470104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.551473"
                                 y3="2.73848"
                                 z3="0.092659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.478136"
                                 y3="-2.555912"
                                 z3="1.511461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.424083"
                                 y3="-4.064038"
                                 z3="1.617544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.22568"
                                 y3="-2.479776"
                                 z3="1.896932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.892241"
                                 y3="-3.227189"
                                 z3="-0.104921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.909253"
                                 y3="-4.720071"
                                 z3="-0.218331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.071909"
                                 y3="-3.657652"
                                 z3="-1.645244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.470498"
                                 y3="1.356864"
                                 z3="1.391538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.765876"
                                 y3="3.18104"
                                 z3="1.204336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.330076"
                                 y3="1.087566"
                                 z3="-2.600716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.108457"
                                 y3="0.434052"
                                 z3="1.513549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.574676"
                                 y3="1.867385"
                                 z3="-1.816667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.353225"
                                 y3="1.205852"
                                 z3="2.305513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.0925999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 9.229754 0.000000 8.462377 1.480764 0.000000 6.321810 3.801112 2.506156 0.000000 7.069221 2.532765 1.563191 1.567813 0.000000 8.331786 2.598837 1.540785 2.429619 2.421411 0.000000 7.159689 3.690095 2.433277 1.532701 2.414262 1.417098 0.000000 4.799276 4.933108 3.845770 1.523178 2.588750 3.722992 2.597220 0.000000 9.397454 3.261584 2.667280 3.764401 3.802033 1.411529 2.451933 4.962540 0.000000 7.192745 4.940290 3.772334 2.648029 3.788384 2.458121 1.409712 3.208615 2.849022 0.000000 8.982230 1.473002 2.513822 4.306196 3.196123 3.069289 4.021707 5.133472 3.493689 5.074494 0.000000 10.684454 1.472810 2.504630 5.006232 3.818730 3.435472 4.733618 6.275937 3.660256 5.890498 2.457188 0.000000 9.418659 4.621725 3.920536 4.334472 4.789107 2.439258 2.815370 5.303118 1.416333 2.457262 4.656205 5.062305 0.000000 8.397498 5.310940 4.348767 3.902811 4.783956 2.822435 2.434736 4.582398 2.458403 1.415894 5.330065 6.018269 1.416475 0.000000 4.248569 6.057529 4.928799 2.555729 3.555293 4.950751 3.798633 1.416769 6.218839 4.286172 6.394841 7.354345 6.525996 5.700652 0.000000 4.248482 5.242610 4.423779 2.562755 3.306990 4.135307 3.097968 1.419427 5.189307 3.436997 5.032973 6.665031 5.390536 4.640944 2.433150 0.000000 2.927905 7.209027 6.193662 3.863815 4.764214 6.183001 4.988430 2.469881 7.403852 5.285588 7.367851 8.571123 7.605059 6.668831 1.413912 2.826037 0.000000 2.928506 6.530085 5.793316 3.865536 4.577734 5.541956 4.469247 2.468066 6.550959 4.613090 6.208181 7.979407 6.642906 5.776262 2.822388 1.411712 2.457779 0.000000 1.967619 7.393306 6.537613 4.354254 5.162794 6.408957 5.238932 2.831661 7.526114 5.402761 7.268525 8.827414 7.636719 6.683274 2.428580 2.430507 1.408549 1.410393 0.000000 9.148821 2.079241 1.110133 2.980948 2.186141 2.164261 3.012783 4.436777 3.098944 4.292507 3.407055 2.527501 4.349966 4.828597 5.318770 5.249032 6.667359 6.608938 7.202627 0.000000 6.747864 4.371690 2.960483 1.110850 2.187347 2.970808 2.153267 2.141312 4.237126 3.085986 5.135162 5.389840 4.776911 4.316822 2.610871 3.438037 4.019870 4.603047 4.813762 3.029472 0.000000 6.646508 2.624837 2.192108 2.194852 1.105169 2.933051 2.913455 2.669741 4.197307 4.164086 2.790274 4.069878 5.138801 5.125190 3.735731 2.929332 4.711561 4.093066 4.838149 3.058748 3.064527 0.000000 7.296819 3.003389 2.222962 2.238135 1.102369 3.356590 3.358906 3.079702 4.718088 4.716264 3.884371 4.108560 5.762288 5.761913 3.658110 3.989485 4.853272 5.108348 5.451467 2.405406 2.426748 1.779386 0.000000 10.336915 3.121149 2.957822 4.614263 4.346301 2.186098 3.450069 5.876273 1.095502 3.944446 3.379485 3.096244 2.180382 3.448919 7.132651 6.095758 8.340916 7.461584 8.464043 3.249768 5.053785 4.706271 5.164204 0.000000 6.479657 5.833199 4.614024 2.928779 4.316443 3.453093 2.182124 3.016939 3.945325 1.096304 5.940358 6.871315 3.452130 2.185877 3.857169 3.212705 4.681254 4.157147 4.790582 5.112552 3.255331 4.642674 5.153001 5.040741 0.000000 7.938056 2.127220 2.702939 3.832321 2.830307 3.158641 3.735794 4.377603 3.834399 4.760330 1.103722 3.410412 4.827289 5.220445 5.639316 4.106455 6.488687 5.195607 6.281716 3.744149 4.790407 2.110735 3.592254 4.010102 5.481694 0.000000 9.624313 2.112168 3.429309 5.286208 4.035168 4.148766 5.114451 6.036392 4.494263 6.175256 1.105940 2.684292 5.662883 6.401462 7.238926 5.878891 8.145535 6.950385 8.000698 4.188203 6.093166 3.528581 4.541624 4.213039 7.025737 1.783399 0.000000 9.385562 2.179400 2.963580 4.678692 3.859840 2.985188 4.021369 5.532712 2.960904 4.832140 1.116645 2.813038 3.977703 4.802786 6.882372 5.321977 7.855632 6.515177 7.678193 3.839020 5.524558 3.546707 4.695944 2.750473 5.769624 1.791171 1.797360 0.000000 11.198299 2.188448 2.977407 5.416913 4.460101 3.421989 4.825929 6.729213 3.197898 5.788606 2.810946 1.118580 4.512910 5.651881 7.891698 7.045390 9.124370 8.393345 9.326318 3.022361 5.812758 4.732705 4.920740 2.373260 6.840247 3.836589 3.123941 2.709883 0.000000 11.219138 2.116146 3.423127 5.865828 4.538227 4.430644 5.691518 7.026742 4.634858 6.863321 2.699288 1.106596 6.010676 6.990577 8.090082 7.318536 9.238113 8.561821 9.429946 3.511254 6.304317 4.600451 4.725966 4.004232 7.828526 3.685932 2.450826 3.156031 1.791040 0.000000 10.974635 2.119100 2.668925 5.072210 3.927270 3.730217 4.947732 6.435421 4.071325 6.148089 3.406320 1.104776 5.464442 6.357525 7.368893 7.039967 8.654692 8.371543 9.080740 2.217303 5.229729 4.415457 3.987525 3.574588 7.091080 4.231581 3.677807 3.827598 1.797453 1.786413 0.000000 10.368737 5.358961 4.834897 5.429437 5.823241 3.433926 3.911443 6.381168 2.180319 3.447085 5.306492 5.589543 1.096095 2.178751 7.603828 6.395171 8.655450 7.601312 8.636012 5.204911 5.847278 6.139687 6.786955 2.508720 4.353700 5.591346 6.222371 4.473750 4.856677 6.477523 6.026895 0.000000 8.680274 6.388615 5.443524 4.815653 5.815366 3.918358 3.430047 5.303022 3.448183 2.180026 6.328419 7.068392 2.179075 1.095950 6.322734 5.253848 7.161757 6.225030 7.102285 5.903637 5.176125 6.119121 6.786000 4.349132 2.516995 6.183906 7.379858 5.728555 6.636886 8.029452 7.414949 2.503677 0.000000 5.096389 6.229102 5.008952 2.759195 3.711859 5.147369 4.079632 2.177991 6.437595 4.647768 6.799227 7.403257 6.811742 6.044998 1.096903 3.430690 2.168630 3.919258 3.419338 5.168409 2.361394 4.151656 3.578459 7.310778 4.275875 6.170169 7.643720 7.328689 7.972662 8.176489 7.253376 7.890401 6.695505 0.000000 5.096509 4.733864 4.083706 2.769332 3.280318 3.641145 2.826929 2.179604 4.522359 3.136980 4.301401 6.132441 4.710979 4.112390 3.429436 1.096190 3.922149 2.168217 3.421626 5.040858 3.806373 2.771558 4.167122 5.380361 3.175639 3.384844 5.163079 4.444530 6.405553 6.760650 6.647968 5.656077 4.759413 4.341268 0.000000 3.030567 8.108857 7.066621 4.739169 5.617038 7.120587 5.923861 3.460106 8.360880 6.201819 8.354366 9.434796 8.559339 7.591588 2.184544 3.919822 1.093787 3.448403 2.179391 7.436432 4.704715 5.636500 5.551201 9.295850 5.539110 7.494858 9.108276 8.884451 10.028631 10.097448 9.435342 9.610847 8.045859 2.502215 5.015920 0.000000 3.028325 7.020203 6.440305 4.743639 5.337955 6.117974 5.140290 3.459178 6.990883 5.166874 6.478139 8.469430 7.001961 6.163728 3.916315 2.182252 3.447308 1.093935 2.179709 7.346170 5.572674 4.706939 5.944819 7.865054 4.742609 5.427772 7.146168 6.698879 8.829429 8.983595 8.974659 7.878375 6.523600 5.013173 2.502372 4.349935 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H18BrN</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="5.209527"
                                 y3="-0.177899"
                                 z3="-0.470664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.851811"
                                 y3="-1.924024"
                                 z3="-0.292995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.142368"
                                 y3="-0.997386"
                                 z3="0.61843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.891351"
                                 y3="-0.0502"
                                 z3="1.181085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.638351"
                                 y3="-1.377792"
                                 z3="0.810239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.064535"
                                 y3="0.494438"
                                 z3="0.241039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.778768"
                                 y3="1.015936"
                                 z3="0.529154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.579251"
                                 y3="-0.042427"
                                 z3="0.784424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.064502"
                                 y3="1.330608"
                                 z3="-0.300533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.475326"
                                 y3="2.369391"
                                 z3="0.277419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.53265"
                                 y3="-1.814035"
                                 z3="-1.726792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.290086"
                                 y3="-2.108116"
                                 z3="-0.034837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.761766"
                                 y3="2.688859"
                                 z3="-0.564169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.474003"
                                 y3="3.205062"
                                 z3="-0.278509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.591986"
                                 y3="-0.233478"
                                 z3="1.756588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.972017"
                                 y3="0.110268"
                                 z3="-0.571006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.959511"
                                 y3="-0.278077"
                                 z3="1.400171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.331277"
                                 y3="0.070845"
                                 z3="-0.950202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.311375"
                                 y3="-0.125251"
                                 z3="0.044868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.656008"
                                 y3="-1.083756"
                                 z3="1.598791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.945583"
                                 y3="0.084106"
                                 z3="2.282452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.236009"
                                 y3="-1.766512"
                                 z3="-0.14287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.50817"
                                 y3="-2.166303"
                                 z3="1.569528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.066389"
                                 y3="0.942563"
                                 z3="-0.514465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.479068"
                                 y3="2.768551"
                                 z3="0.501076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.440225"
                                 y3="-1.764718"
                                 z3="-1.876381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.902046"
                                 y3="-2.71522"
                                 z3="-2.250733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.981116"
                                 y3="-0.919816"
                                 z3="-2.222924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.935837"
                                 y3="-1.261445"
                                 z3="-0.377437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.643422"
                                 y3="-3.019685"
                                 z3="-0.553248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.460545"
                                 y3="-2.248375"
                                 z3="1.047661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.528113"
                                 y3="3.346061"
                                 z3="-0.991045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.251719"
                                 y3="4.257948"
                                 z3="-0.486179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.314391"
                                 y3="-0.350665"
                                 z3="2.811294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.208059"
                                 y3="0.2739"
                                 z3="-1.339917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.729826"
                                 y3="-0.42627"
                                 z3="2.162421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.620957"
                                 y3="0.192408"
                                 z3="-1.998058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Br 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.0925999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6359371 0.1151353 0.1066351</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= 11175 NPrTT= 56049 LenC2= 10251 LenP2D= 33363.</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= 227 RedAO= T EigKep= 5.27D-04 NBF= 227</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227</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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37.</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">-725.465863080389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.561000743863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095137663473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.734099739786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173098995924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.731154943493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002944796294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.739640941891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008485998398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740938089172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001297147282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740972084270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033995097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740975853492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003769223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740976066182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740976136304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740976140010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740976140252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740976140314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.740976140290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-725.740976140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.130484415726e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.313368212564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.557377916538e+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=340950754.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      176311 IEndB=      176311 NGot=   402653184 MDV=    67628493</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    67628493 LenY=    67576523</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=  25878 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652583 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=340785535.</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= 25878 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.66D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 113 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.40D+01 1.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.41D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.72D-04 3.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 7.70D-08 4.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 7.67D-12 2.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.24D-15 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 526 with 114 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 203.77 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">290.267 0.686 168.061 6.494 -12.767 152.981</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">469.807 5.305 289.115 16.845 -38.492 301.324</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">PT3193.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T00:25:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.05197 -0.04824 -0.04553 -0.03975 -0.03372 0.04507 0.05201 0.05776 0.07340 0.07850 0.08484 0.08941 0.09533 0.10075 0.10546 0.10785 0.11558 0.12243 0.12887 0.13121 0.14053 0.14871 0.14984 0.15178 0.16322 0.16407 0.16900 0.17636 0.17888 0.18853 0.19382 0.19743 0.20220 0.20253 0.21542 0.22257 0.22895 0.23743 0.24697 0.25235 0.25392 0.26707 0.27439 0.28556 0.28984 0.29223 0.29854 0.30028 0.30775 0.31574 0.31903 0.32613 0.33157 0.33824 0.34206 0.34634 0.35002 0.35440 0.36130 0.37074 0.37279 0.37770 0.38410 0.39035 0.39756 0.40065 0.40566 0.41224 0.41848 0.42104 0.43020 0.43657 0.43960 0.44593 0.44965 0.45766 0.46050 0.46782 0.47321 0.48438 0.50137 0.51012 0.51836 0.53312 0.54301 0.55297 0.55515 0.57197 0.59076 0.61249 0.62112 0.62607 0.62842 0.64277 0.65866 0.66290 0.69134 0.72370 0.73432 0.74711 0.76118 0.77580 0.78519 0.84290 0.87069 0.87503 0.89090 0.91296 0.92238 0.92819 0.94218 0.94953 0.95549 0.97979 0.98791 1.00766 1.02153 1.03114 1.04268 1.05430 1.06027 1.07705 1.09290 1.10776 1.11723 1.14282 1.15771 1.16389 1.19292 1.20813 1.23795 1.24712 1.27204 1.29854 1.34114 1.36477 1.38673 1.45850 1.47842 1.49257 1.59130 7.46763 22.28571 22.38158 22.51270 22.54243 22.55170 22.56174 22.58828 22.59866 22.61377 22.64160 22.68451 22.69042 22.69870 22.72028 22.73069 22.77348 22.80853 31.53836</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.000081 -0.097553 -0.206667 -0.342796 -0.542323 0.276787 0.239842 0.527152 -0.418184 -0.416818 -0.635940 -0.616411 -0.246012 -0.238879 -0.456235 -0.385715 -0.181814 -0.191141 -0.227693 0.229316 0.238474 0.234152 0.232495 0.238948 0.253531 0.225678 0.218693 0.212507 0.187415 0.224415 0.222349 0.225386 0.226450 0.238219 0.255702 0.248685 0.248065</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.000081 -0.097553 0.022649 -0.104322 -0.075675 0.276787 0.239842 0.527152 -0.179236 -0.163287 0.020938 0.017767 -0.020626 -0.012429 -0.218016 -0.130013 0.066871 0.056924 -0.227693</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">-1.19722343e+00 5.91768632e-02 1.87744760e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90267179e+02 6.86136308e-01 1.68060689e+02 6.49420425e+00 -1.27673741e+01 1.52981318e+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">-4.3876 -0.0006 0.0002 0.0003 4.7954 10.0841 27.1296 31.6627 46.2992</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">27.1179 31.5649 46.2860 75.5410 79.1861 112.1862 142.9053 159.7746 176.7062 200.9631 212.2219 224.9175 269.0617 284.7097 305.5853 321.2558 342.0198 391.2832 407.8391 423.7271 462.8104 469.9327 489.1104 532.4290 554.7317 612.2272 622.9007 634.9578 652.2486 720.1945 727.1589 736.3178 769.2117 805.6389 829.0562 835.2918 848.9512 872.5407 882.7269 942.7789 952.4490 970.0404 974.5235 987.9170 991.2666 996.4759 1018.6030 1034.3148 1041.7655 1056.2117 1060.8936 1080.9753 1087.9242 1106.8471 1135.0094 1142.4597 1161.4483 1170.0148 1185.6735 1190.4166 1198.3464 1220.5865 1251.2135 1258.2803 1263.6239 1283.0001 1284.2029 1293.0183 1313.2349 1356.3169 1375.8242 1384.5109 1397.2955 1420.9493 1439.9123 1443.2484 1454.9364 1462.6737 1467.2117 1471.3761 1475.2129 1482.1718 1496.4838 1579.3697 1592.3166 1596.9368 1610.4700 2861.1839 2887.0914 2955.1472 2964.4960 3003.9148 3015.2737 3019.4109 3067.6583 3076.1648 3089.0803 3120.4496 3123.4599 3129.3568 3133.2037 3142.6936 3159.4399 3165.2333 3168.4515</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">5.2956 3.9791 4.3446 3.1117 3.3908 4.3705 3.9440 5.1556 4.0257 1.4364 1.1498 2.1671 3.9792 4.3271 3.7655 3.7348 3.4536 3.8656 2.8856 3.2460 3.3368 3.7047 3.9023 3.6387 2.9471 4.1009 4.0986 5.2407 4.8213 3.5958 4.5770 2.7992 1.4236 3.2261 1.5391 1.3243 3.8567 3.5389 1.4862 1.4362 1.3915 1.6120 1.5951 1.3329 2.6896 4.1918 2.7646 2.4151 1.6033 2.8320 2.5144 1.8643 1.3869 1.4137 1.4156 1.4690 1.9384 1.1018 1.1093 2.1125 2.6477 1.6008 1.3955 1.4614 1.4075 2.3176 1.5947 1.3891 1.8011 1.4886 5.8330 7.4578 2.3844 1.1339 1.4886 1.6066 1.0956 1.7403 1.1614 1.7586 1.4335 1.0659 1.0686 7.1610 7.1102 6.2989 6.8470 1.0561 1.0548 1.0827 1.0835 1.0737 1.0755 1.0626 1.0995 1.0987 1.1025 1.0850 1.0899 1.0893 1.0892 1.0943 1.1002 1.0950 1.0959</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0079 0.0615 0.0203 0.2319 0.4588 0.3820 0.2961 0.0900 0.4445 1.2861 0.8964 4.4307 0.7578 9.1540 2.6045 1.8480 3.3786 4.6934 0.2703 11.2162 5.0611 7.6003 0.3613 14.3873 18.4976 2.7080 1.6793 1.1468 5.7092 3.8615 1.6727 24.9710 54.5364 7.4680 36.0541 10.8738 12.2738 12.5248 0.1438 1.0819 0.1194 0.6173 1.5994 0.1559 10.7313 55.6560 8.3138 4.1761 27.8344 54.0061 18.1524 14.7873 12.1133 10.2392 1.8581 11.4808 4.5161 0.9860 0.5122 9.2575 2.9977 3.0466 5.1185 1.6681 0.7970 15.2099 1.1790 8.0846 2.9662 18.4553 0.1891 2.7586 9.9195 5.8798 2.7538 12.6123 7.7874 7.4606 1.9397 59.5808 78.9657 17.0922 13.5169 0.3313 1.1996 3.4846 3.8969 117.3664 105.7029 20.7657 21.3163 66.8692 27.7686 44.6962 26.9135 47.5082 32.8936 2.1905 11.2028 7.9095 8.8649 35.1895 31.9739 9.8829 0.9399</array>
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                        y3="0.736139"
                        z3="0.780094"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.818484"
                        y3="1.550135"
                        z3="-1.09286"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.127043"
                        y3="1.175167"
                        z3="1.235656"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.091975"
                        y3="1.576729"
                        z3="0.288627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.901568"
                        y3="-1.78726"
                        z3="-1.865175"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.093872"
                        y3="0.473709"
                        z3="-2.1549"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.605053"
                        y3="-1.753151"
                        z3="-0.11257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.500984"
                        y3="-1.903096"
                        z3="-1.88257"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.991313"
                        y3="-0.926777"
                        z3="0.470104"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.551473"
                        y3="2.73848"
                        z3="0.092659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.478136"
                        y3="-2.555912"
                        z3="1.511461"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.424083"
                        y3="-4.064038"
                        z3="1.617544"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.22568"
                        y3="-2.479776"
                        z3="1.896932"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.892241"
                        y3="-3.227189"
                        z3="-0.104921"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.909253"
                        y3="-4.720071"
                        z3="-0.218331"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.071909"
                        y3="-3.657652"
                        z3="-1.645244"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.470498"
                        y3="1.356864"
                        z3="1.391538"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.765876"
                        y3="3.18104"
                        z3="1.204336"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.330076"
                        y3="1.087566"
                        z3="-2.600716"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.108457"
                        y3="0.434052"
                        z3="1.513549"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.574676"
                        y3="1.867385"
                        z3="-1.816667"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.353225"
                        y3="1.205852"
                        z3="2.305513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.0925999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18BrN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,10,9,15,16,17,18,5,8,19,7,6,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:37BrNCCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s3;s4s6;s4;s6;s7;s2;s2;s9;s10s13;s8;s8;s15;s16;s1s17s18;s3;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
