<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225189</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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="7.48817"
                        y3="0.50735"
                        z3="-1.32323"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-7.48612"
                        y3="-0.46365"
                        z3="-1.35494"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66652"
                        y3="0.13455"
                        z3="-0.67341"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.66596"
                        y3="-0.11049"
                        z3="-0.67859"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.53568"
                        y3="-0.66668"
                        z3="-0.12741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53643"
                        y3="0.67421"
                        z3="-0.11111"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.24103"
                        y3="-1.85679"
                        z3="0.75704"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24396"
                        y3="1.83764"
                        z3="0.80886"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.96749"
                        y3="-0.3738"
                        z3="-0.41476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96758"
                        y3="0.39001"
                        z3="-0.41033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16715"
                        y3="-1.45661"
                        z3="2.22662"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.17356"
                        y3="1.39416"
                        z3="2.26614"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.89983"
                        y3="-0.32459"
                        z3="0.63377"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.90224"
                        y3="0.30918"
                        z3="0.63417"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3883"
                        y3="-0.15058"
                        z3="-1.73575"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.38541"
                        y3="0.20663"
                        z3="-1.73837"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.24525"
                        y3="-0.06041"
                        z3="0.36766"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.24702"
                        y3="0.05306"
                        z3="0.35725"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.73374"
                        y3="0.11122"
                        z3="-2.01024"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.73022"
                        y3="-0.04686"
                        z3="-2.0236"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.64553"
                        y3="0.15174"
                        z3="-0.95386"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.64434"
                        y3="-0.11922"
                        z3="-0.97096"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.01458"
                        y3="-2.63951"
                        z3="0.61052"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.28431"
                        y3="-2.32974"
                        z3="0.44096"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.01715"
                        y3="2.6244"
                        z3="0.68372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.28648"
                        y3="2.31966"
                        z3="0.50919"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.88938"
                        y3="-2.31073"
                        z3="2.85523"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.13209"
                        y3="-1.07522"
                        z3="2.58972"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.41468"
                        y3="-0.66413"
                        z3="2.39278"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.13894"
                        y3="1.00076"
                        z3="2.61503"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.42035"
                        y3="0.59818"
                        z3="2.41083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.89891"
                        y3="2.22967"
                        z3="2.92057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.57115"
                        y3="-0.4912"
                        z3="1.66307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.57582"
                        y3="0.44476"
                        z3="1.66875"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.6595"
                        y3="-0.17354"
                        z3="-2.54931"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.65483"
                        y3="0.25412"
                        z3="-2.54925"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.96711"
                        y3="-0.02082"
                        z3="1.18422"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.9707"
                        y3="-0.01115"
                        z3="1.17063"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.05756"
                        y3="0.28333"
                        z3="-3.03784"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.05173"
                        y3="-0.18797"
                        z3="-3.05664"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C18H18Br2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.0139999999997</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/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-13003.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=000225189.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">000225189</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">79 79 14 14 12 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="40">78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">3 3 2 2 0 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">21 22 4 5 6 7 9 8 10 11 23 24 12 25 26 13 15 14 16 27 28 29 30 31 32 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.9126 1.9126 1.3548 1.3021 1.3021 1.5118 1.4894 1.5118 1.4895 1.5249 1.1102 1.1131 1.5249 1.1102 1.1131 1.404 1.4043 1.404 1.4042 1.0963 1.0993 1.1054 1.0993 1.1054 1.0963 1.3967 1.0933 1.3967 1.0933 1.3979 1.0925 1.3979 1.0925 1.397 1.0906 1.397 1.0906 1.396 1.0911 1.396 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">4 3 3 3 7 4 4 8 5 5 5 11 11 23 6 6 6 12 12 25 5 5 13 6 6 14 7 7 7 27 27 28 8 8 8 30 30 31 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 6 7 9 9 8 10 10 11 23 24 23 24 24 12 25 26 25 26 26 13 15 15 14 16 16 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 17 19 19 18 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">123.1475 123.1489 126.8431 116.0899 117.0665 126.8449 116.0908 117.0639 111.5108 109.9997 109.6266 110.2415 110.0924 105.1801 111.5101 110.0021 109.6251 110.2415 110.0916 105.1809 120.0792 120.0541 119.8664 120.0791 120.0539 119.8668 111.1263 111.5212 111.4692 107.6571 107.4514 107.4068 111.5211 111.4679 111.1253 107.4068 107.6561 107.4549 120.2674 119.8774 119.855 120.2675 119.8751 119.8572 120.1932 119.8203 119.9846 120.1926 119.8211 119.9843 119.0101 120.1194 120.8704 119.0098 120.1203 120.8699 119.0431 120.009 120.9476 119.0432 120.0085 120.948 119.1407 119.2409 121.6183 119.1402 119.2413 121.6185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">5 4 4 3 3 3 3 3 9 9 9 3 3 7 7 4 4 4 10 10 10 4 4 8 8 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 5 5 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">6 7 9 8 10 11 23 24 11 23 24 13 15 13 15 12 25 26 12 25 26 14 16 14 16 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">118.5754 -10.0799 169.687 -10.0765 169.6875 -89.2627 148.1084 32.9172 90.9723 -31.6565 -146.8477 131.4492 -48.7555 -48.7602 131.0351 -89.2683 148.1017 32.909 90.9697 -31.6603 -146.8529 131.4211 -48.7841 -48.791 131.0038 176.3217 -63.5516 56.4908 -61.1882 58.9385 178.9809 54.4105 174.5373 -65.4204 -63.4628 56.5785 176.4124 59.0298 179.0711 -61.095 174.629 -65.3297 54.5042 179.5086 -0.6454 -0.2872 179.5589 -179.3548 1.1618 0.441 -179.0424 179.5076 -0.6461 -0.2876 179.5587 -179.3536 1.1627 0.4416 -179.0421 -0.0605 179.8813 -179.9065 0.0352 -0.0604 179.881 -179.9067 0.0347 -0.2432 179.9449 179.2394 -0.5725 -0.2436 179.9446 179.2393 -0.5726 -179.7741 0.2625 0.2847 -179.6788 -179.7738 0.2627 0.2852 -179.6783 179.9259 -0.1107 -0.264 179.6994 179.9258 -0.1107 -0.2642 179.6993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 13861 NPrTT= 69121 LenC2= 12024 LenP2D= 37605.</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= 258 RedAO= T EigKep= 7.40D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 11 out of a maximum of 210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00190 0.00387 0.00437 0.00610 0.00904 0.00949 0.01087 0.01676 0.01753 0.01919 0.02046 0.02064 0.02074 0.02085 0.02091 0.02105 0.02108 0.02126 0.02127 0.02130 0.02130 0.02132 0.02132 0.02135 0.02136 0.02245 0.02987 0.03099 0.03981 0.04125 0.05233 0.05487 0.05497 0.05512 0.05653 0.05657 0.06513 0.09386 0.09397 0.12857 0.12970 0.15326 0.15915 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16064 0.16095 0.17647 0.17777 0.18801 0.21995 0.22000 0.22002 0.22755 0.22974 0.23094 0.24000 0.24360 0.24862 0.24995 0.25000 0.25000 0.25000 0.25002 0.25164 0.27095 0.29358 0.29902 0.30782 0.31177 0.32200 0.32278 0.32531 0.32589 0.32773 0.33095 0.33346 0.33512 0.33761 0.33772 0.34098 0.34138 0.34433 0.34483 0.34525 0.34683 0.34689 0.34705 0.34739 0.34743 0.36119 0.41660 0.41686 0.41792 0.41893 0.44914 0.45193 0.45493 0.45645 0.46061 0.46198 0.46234 0.46774 0.51452 0.66610 0.69702</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.67817898D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00206593 0.00000248 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000185 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">3.70925 3.70930 2.62389 2.51097 2.51097 2.87353 2.80838 2.87341 2.80836 2.93750 2.08777 2.09061 2.93746 2.08778 2.09067 2.68783 2.69452 2.68788 2.69444 2.08769 2.08820 2.08728 2.08819 2.08727 2.08769 2.66832 2.06777 2.66831 2.06780 2.65815 2.06704 2.65817 2.06703 2.66176 2.06659 2.66178 2.06658 2.67054 2.06693 2.67055 2.06693 2.06123 2.06118 2.13631 2.03442 2.11221 2.13636 2.03457 2.11202 1.97040 1.92435 1.87127 1.91553 1.89578 1.88386 1.97056 1.92424 1.87113 1.91562 1.89560 1.88404 2.11921 2.10329 2.06068 2.11902 2.10332 2.06083 1.92622 1.94957 1.93203 1.88729 1.88248 1.88413 1.94972 1.93193 1.92611 1.88420 1.88730 1.88246 2.11652 2.10285 2.06381 2.11643 2.10271 2.06404 2.11777 2.06573 2.09966 2.11768 2.06562 2.09986 2.07771 2.10152 2.10396 2.07766 2.10159 2.10393 2.07750 2.10358 2.10211 2.07747 2.10359 2.10213 2.08352 2.08350 2.11617 2.08349 2.08344 2.11626 2.44731 -0.16270 3.00266 -0.16225 3.00289 -1.58289 2.55085 0.50426 1.53389 -0.61556 -2.66215 3.01245 -0.13228 -0.10572 3.03274 -1.58347 2.55012 0.50347 1.53356 -0.61604 -2.66269 3.01015 -0.13445 -0.10826 3.03033 -3.13628 -1.03606 1.06411 -0.98194 1.11828 -3.06473 1.07394 -3.10902 -1.00884 -1.03770 1.06259 -3.13796 1.11668 -3.06621 -0.98359 -3.11047 -1.01017 1.07245 3.13384 -0.01103 -0.00469 3.13363 -3.12932 0.00522 0.00924 -3.13940 3.13366 -0.01181 -0.00500 3.13272 -3.12916 0.00547 0.00952 -3.13903 -0.00120 3.14029 -3.13958 0.00190 -0.00110 3.14032 -3.13890 0.00252 -0.00776 3.13234 3.14102 -0.00206 -0.00779 3.13232 3.14090 -0.00217 -3.13848 0.00283 0.00321 -3.13866 -3.13840 0.00299 0.00336 -3.13843 -3.14028 0.00159 0.00280 -3.13852 -3.14040 0.00140 0.00267 -3.13872</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">0.00006 0.00006 -0.00039 0.00013 0.00013 0.00006 -0.00004 0.00006 -0.00005 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00010 0.00001 0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00000 0.00004 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00016 0.00016 -0.00012 -0.00004 0.00016 -0.00012 -0.00004 0.00015 0.00003 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00005 0.00006 -0.00061 -0.00029 -0.00029 0.00023 -0.00007 0.00023 -0.00006 -0.00010 -0.00012 0.00009 -0.00009 -0.00013 0.00010 0.00005 -0.00015 0.00004 -0.00015 -0.00003 0.00003 -0.00004 0.00002 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00003 -0.00008 -0.00004 -0.00008 -0.00003 -0.00011 -0.00003 -0.00011 -0.00004 0.00037 0.00039 -0.00047 0.00023 0.00024 -0.00049 0.00023 0.00026 0.00025 0.00008 -0.00016 0.00006 -0.00021 -0.00004 0.00029 0.00007 -0.00017 0.00005 -0.00023 -0.00003 -0.00020 0.00007 0.00013 -0.00019 0.00007 0.00012 -0.00003 0.00006 -0.00004 0.00017 -0.00010 -0.00007 0.00005 0.00000 -0.00004 -0.00008 0.00016 -0.00010 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00005 0.00002 -0.00014 0.00016 -0.00002 -0.00014 0.00016 -0.00002 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00011 -0.00010 0.00022 -0.00011 -0.00010 0.00022 0.00118 -0.00004 -0.00038 -0.00011 -0.00041 0.00025 -0.00007 0.00003 0.00059 0.00028 0.00038 -0.00017 0.00027 -0.00049 -0.00005 0.00064 0.00032 0.00042 0.00095 0.00063 0.00073 -0.00033 0.00008 -0.00061 -0.00020 -0.00190 -0.00167 -0.00174 -0.00158 -0.00134 -0.00142 -0.00172 -0.00148 -0.00156 -0.00164 -0.00170 -0.00185 -0.00131 -0.00137 -0.00152 -0.00145 -0.00152 -0.00166 0.00055 0.00046 0.00012 0.00003 -0.00051 -0.00036 -0.00008 0.00007 0.00055 0.00047 0.00015 0.00006 -0.00050 -0.00036 -0.00010 0.00003 -0.00006 -0.00021 0.00004 -0.00011 -0.00007 -0.00022 0.00001 -0.00013 -0.00002 -0.00013 -0.00017 -0.00028 -0.00002 -0.00014 -0.00016 -0.00028 0.00002 -0.00005 0.00017 0.00010 0.00003 -0.00005 0.00018 0.00009 0.00002 0.00009 0.00013 0.00020 0.00001 0.00010 0.00013 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">0.00033 0.00033 -0.00087 0.00026 0.00026 0.00008 -0.00014 0.00008 -0.00016 -0.00005 0.00004 -0.00001 -0.00007 0.00005 0.00000 0.00015 0.00009 0.00014 0.00009 0.00002 -0.00004 0.00005 -0.00002 0.00004 0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00005 0.00003 0.00005 0.00004 0.00011 0.00001 0.00011 0.00001 0.00001 0.00001 0.00002 0.00001 0.00083 0.00081 -0.00014 -0.00025 0.00038 -0.00011 -0.00027 0.00037 0.00010 0.00011 -0.00029 -0.00016 0.00027 -0.00003 0.00011 0.00014 -0.00029 -0.00022 0.00030 -0.00004 0.00022 -0.00011 -0.00010 0.00020 -0.00011 -0.00009 -0.00006 -0.00003 0.00013 -0.00003 0.00000 -0.00001 -0.00009 0.00018 -0.00006 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00009 -0.00009 -0.00001 0.00008 -0.00008 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00061 -0.00043 0.00023 -0.00037 0.00017 -0.00038 -0.00033 -0.00019 -0.00108 -0.00103 -0.00089 0.00157 0.00180 0.00223 0.00246 -0.00030 -0.00020 -0.00005 -0.00086 -0.00076 -0.00062 0.00069 0.00105 0.00122 0.00158 -0.00094 -0.00104 -0.00099 -0.00085 -0.00095 -0.00089 -0.00082 -0.00092 -0.00086 -0.00094 -0.00087 -0.00081 -0.00085 -0.00078 -0.00071 -0.00085 -0.00078 -0.00071 -0.00028 0.00000 -0.00051 -0.00022 0.00032 -0.00012 0.00054 0.00010 -0.00021 -0.00003 -0.00056 -0.00039 0.00026 -0.00017 0.00061 0.00018 0.00018 0.00024 -0.00010 -0.00004 0.00019 0.00021 0.00002 0.00004 -0.00025 -0.00008 0.00020 0.00037 -0.00029 -0.00010 0.00015 0.00034 -0.00032 0.00013 -0.00039 0.00007 -0.00033 0.00016 -0.00035 0.00014 0.00036 -0.00009 0.00019 -0.00027 0.00038 -0.00011 0.00020 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00038 0.00038 -0.00148 -0.00003 -0.00003 0.00030 -0.00021 0.00030 -0.00023 -0.00015 -0.00007 0.00008 -0.00016 -0.00009 0.00010 0.00019 -0.00006 0.00019 -0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00007 0.00002 -0.00007 0.00009 0.00001 0.00009 0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00009 -0.00003 -0.00009 -0.00003 0.00120 0.00120 -0.00061 -0.00002 0.00062 -0.00060 -0.00004 0.00063 0.00035 0.00019 -0.00045 -0.00010 0.00005 -0.00007 0.00040 0.00020 -0.00046 -0.00017 0.00007 -0.00007 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00004 -0.00009 0.00003 0.00010 0.00014 -0.00010 -0.00008 -0.00003 0.00018 -0.00010 -0.00008 0.00013 -0.00011 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00013 0.00019 -0.00006 -0.00013 0.00019 -0.00005 -0.00013 0.00012 0.00001 -0.00013 0.00012 0.00001 -0.00011 -0.00011 0.00023 -0.00012 -0.00011 0.00023 0.00057 -0.00047 -0.00014 -0.00048 -0.00024 -0.00014 -0.00040 -0.00016 -0.00049 -0.00075 -0.00051 0.00140 0.00207 0.00174 0.00241 0.00034 0.00012 0.00037 0.00009 -0.00013 0.00011 0.00036 0.00114 0.00061 0.00139 -0.00284 -0.00271 -0.00273 -0.00242 -0.00229 -0.00230 -0.00254 -0.00240 -0.00242 -0.00258 -0.00257 -0.00266 -0.00215 -0.00215 -0.00223 -0.00230 -0.00229 -0.00237 0.00027 0.00046 -0.00039 -0.00019 -0.00018 -0.00048 0.00046 0.00017 0.00034 0.00043 -0.00042 -0.00033 -0.00024 -0.00054 0.00051 0.00022 0.00012 0.00003 -0.00007 -0.00015 0.00012 -0.00001 0.00003 -0.00009 -0.00027 -0.00021 0.00003 0.00009 -0.00030 -0.00024 0.00000 0.00006 -0.00031 0.00008 -0.00022 0.00017 -0.00030 0.00010 -0.00017 0.00023 0.00038 0.00000 0.00032 -0.00007 0.00039 -0.00001 0.00033 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">3.70963 3.70969 2.62242 2.51094 2.51094 2.87383 2.80817 2.87371 2.80813 2.93736 2.08770 2.09069 2.93730 2.08770 2.09076 2.68803 2.69446 2.68806 2.69438 2.08769 2.08818 2.08729 2.08818 2.08728 2.08769 2.66833 2.06769 2.66834 2.06773 2.65825 2.06705 2.65826 2.06704 2.66179 2.06656 2.66181 2.06656 2.67045 2.06690 2.67046 2.06690 2.06243 2.06237 2.13570 2.03440 2.11283 2.13576 2.03453 2.11265 1.97075 1.92455 1.87082 1.91542 1.89583 1.88380 1.97096 1.92444 1.87067 1.91545 1.89567 1.88396 2.11923 2.10325 2.06070 2.11904 2.10328 2.06087 1.92613 1.94959 1.93213 1.88743 1.88238 1.88405 1.94969 1.93211 1.92601 1.88412 1.88744 1.88236 2.11650 2.10285 2.06383 2.11640 2.10271 2.06407 2.11780 2.06568 2.09968 2.11770 2.06558 2.09987 2.07758 2.10171 2.10390 2.07753 2.10178 2.10388 2.07736 2.10370 2.10212 2.07733 2.10371 2.10214 2.08341 2.08338 2.11640 2.08337 2.08333 2.11649 2.44788 -0.16318 3.00252 -0.16272 3.00264 -1.58303 2.55045 0.50410 1.53340 -0.61631 -2.66266 3.01384 -0.13021 -0.10398 3.03515 -1.58313 2.55024 0.50383 1.53365 -0.61617 -2.66258 3.01051 -0.13332 -0.10765 3.03171 -3.13913 -1.03877 1.06139 -0.98436 1.11599 -3.06703 1.07141 -3.11142 -1.01126 -1.04027 1.06002 -3.14062 1.11453 -3.06836 -0.98582 -3.11276 -1.01247 1.07008 3.13411 -0.01057 -0.00507 3.13343 -3.12950 0.00474 0.00971 -3.13923 3.13400 -0.01138 -0.00541 3.13239 -3.12940 0.00493 0.01003 -3.13882 -0.00108 3.14032 -3.13965 0.00175 -0.00098 3.14031 -3.13887 0.00243 -0.00803 3.13213 3.14105 -0.00197 -0.00810 3.13208 3.14089 -0.00212 -3.13879 0.00291 0.00300 -3.13849 -3.13870 0.00309 0.00319 -3.13821 -3.13990 0.00158 0.00312 -3.13858 -3.14001 0.00139 0.00300 -3.13879</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">0.000387 0.000045 0.008332 0.002066</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">-9.951660e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">21 22 4 5 6 7 9 8 10 11 23 24 12 25 26 13 15 14 16 27 28 29 30 31 32 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.9628 1.9629 1.3885 1.3287 1.3287 1.5206 1.4861 1.5205 1.4861 1.5545 1.1048 1.1063 1.5544 1.1048 1.1063 1.4223 1.4259 1.4224 1.4258 1.1048 1.105 1.1045 1.105 1.1045 1.1048 1.412 1.0942 1.412 1.0942 1.4066 1.0938 1.4066 1.0938 1.4085 1.0936 1.4086 1.0936 1.4132 1.0938 1.4132 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">4 3 3 3 7 4 4 8 5 5 5 11 11 23 6 6 6 12 12 25 5 5 13 6 6 14 7 7 7 27 27 28 8 8 8 30 30 31 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 6 7 9 9 8 10 10 11 23 24 23 24 24 12 25 26 25 26 26 13 15 15 14 16 16 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 17 19 19 18 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">118.1 118.0968 122.4015 116.5637 121.0205 122.4042 116.5721 121.0098 112.8955 110.2574 107.2158 109.7517 108.62 107.9375 112.9048 110.2508 107.2081 109.7568 108.6096 107.9475 121.4219 120.5098 118.068 121.4111 120.5115 118.0771 110.3643 111.7021 110.6973 108.1337 107.8581 107.9525 111.7107 110.6913 110.3577 107.9564 108.1345 107.8573 121.2677 120.4843 118.2477 121.2624 120.4762 118.261 121.3392 118.3576 120.3019 121.3343 118.3512 120.3134 119.0438 120.4083 120.5478 119.0413 120.4122 120.5465 119.0317 120.5262 120.442 119.0301 120.5269 120.443 119.377 119.3756 121.2475 119.3751 119.3721 121.2527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">5 4 4 3 3 3 3 3 9 9 9 3 3 7 7 4 4 4 10 10 10 4 4 8 8 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">4 5 5 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">6 7 9 8 10 11 23 24 11 23 24 13 15 13 15 12 25 26 12 25 26 14 16 14 16 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">140.2205 -9.3223 172.0399 -9.2961 172.0527 -90.6929 146.1527 28.892 87.8853 -35.2691 -152.5298 172.6005 -7.5792 -6.0574 173.7629 -90.7261 146.111 28.8464 87.8665 -35.2964 -152.561 172.4687 -7.7036 -6.2027 173.625 -179.6959 -59.3619 60.9692 -56.2611 64.0729 -175.596 61.5324 -178.1336 -57.8025 -59.4556 60.8822 -179.792 63.9811 -175.6811 -56.3553 -178.2166 -57.8788 61.447 179.556 -0.6319 -0.2686 179.5436 -179.2967 0.2992 0.5296 -179.8745 179.5453 -0.6766 -0.2864 179.4917 -179.2877 0.3134 0.5456 -179.8533 -0.0688 179.9252 -179.885 0.109 -0.0631 179.9271 -179.846 0.1442 -0.4446 179.4699 179.9673 -0.1182 -0.4466 179.4688 179.9601 -0.1246 -179.8219 0.1622 0.1841 -179.8318 -179.8171 0.1712 0.1927 -179.819 -179.925 0.0909 0.1604 -179.8237 -179.9316 0.0801 0.153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.48817"
                                 y3="0.507345"
                                 z3="-1.323228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.486116"
                                 y3="-0.463651"
                                 z3="-1.354944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.666516"
                                 y3="0.134545"
                                 z3="-0.67341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.66596"
                                 y3="-0.110494"
                                 z3="-0.678587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.535676"
                                 y3="-0.666677"
                                 z3="-0.12741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.536433"
                                 y3="0.674207"
                                 z3="-0.11111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.241034"
                                 y3="-1.856789"
                                 z3="0.757036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.243957"
                                 y3="1.837642"
                                 z3="0.808855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.967488"
                                 y3="-0.373803"
                                 z3="-0.414759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.967576"
                                 y3="0.390007"
                                 z3="-0.410331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.167147"
                                 y3="-1.456614"
                                 z3="2.226621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.173564"
                                 y3="1.394158"
                                 z3="2.266136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.899827"
                                 y3="-0.324585"
                                 z3="0.63377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.902237"
                                 y3="0.309179"
                                 z3="0.634173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.388298"
                                 y3="-0.150575"
                                 z3="-1.735746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.385414"
                                 y3="0.206628"
                                 z3="-1.738365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.24525"
                                 y3="-0.06041"
                                 z3="0.367657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.247021"
                                 y3="0.053058"
                                 z3="0.357245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.733739"
                                 y3="0.111216"
                                 z3="-2.010241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.730217"
                                 y3="-0.046858"
                                 z3="-2.023604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.64553"
                                 y3="0.151738"
                                 z3="-0.95386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.64434"
                                 y3="-0.119224"
                                 z3="-0.970955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.01458"
                                 y3="-2.639505"
                                 z3="0.610515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.284311"
                                 y3="-2.329738"
                                 z3="0.440955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.01715"
                                 y3="2.624398"
                                 z3="0.683717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.286481"
                                 y3="2.319659"
                                 z3="0.509194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.889383"
                                 y3="-2.310729"
                                 z3="2.855228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.13209"
                                 y3="-1.07522"
                                 z3="2.589722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.414676"
                                 y3="-0.664129"
                                 z3="2.392785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.138941"
                                 y3="1.000755"
                                 z3="2.615025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.420353"
                                 y3="0.59818"
                                 z3="2.410832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.898908"
                                 y3="2.229668"
                                 z3="2.920569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.571148"
                                 y3="-0.491204"
                                 z3="1.663069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.575818"
                                 y3="0.444758"
                                 z3="1.668745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.659504"
                                 y3="-0.173537"
                                 z3="-2.549312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.654828"
                                 y3="0.254116"
                                 z3="-2.549252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.967113"
                                 y3="-0.020821"
                                 z3="1.184216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.970697"
                                 y3="-0.011153"
                                 z3="1.170629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.057557"
                                 y3="0.283333"
                                 z3="-3.03784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.051726"
                                 y3="-0.187973"
                                 z3="-3.056638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Br2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.0139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6376717 0.0413919 0.0401852</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">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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">5PY</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">5PY</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">24  H  1S</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">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0036 -0.0422 2.8640</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8643</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-176.5045 -150.1801 -136.7252</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4908 -0.1284 -0.2047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.0346 4.2898 17.7448 -5.4908 -0.1284 -0.2047</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1069 -3.7222 135.3435 0.1484 -2.0442 114.7173 0.0093 -0.4027 63.4830 -5.5907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20410.4699 -741.0186 -1653.6301 -58.3391 -13.2304 -82.5026 8.4186 -10.2733 5.7018 -3434.6057 -3279.9334 -428.2669 -2.1679 -4.2818 -16.5526</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="7.596438"
                                 y3="0.875575"
                                 z3="-0.970486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.595334"
                                 y3="-0.841353"
                                 z3="-1.013676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.668789"
                                 y3="0.196869"
                                 z3="-0.554195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.6684"
                                 y3="-0.177058"
                                 z3="-0.561384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.56789"
                                 y3="-0.701822"
                                 z3="-0.167491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.56845"
                                 y3="0.709937"
                                 z3="-0.150623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.174546"
                                 y3="-2.031962"
                                 z3="0.455603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.176708"
                                 y3="2.02134"
                                 z3="0.511807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.996238"
                                 y3="-0.331761"
                                 z3="-0.344864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.99641"
                                 y3="0.345453"
                                 z3="-0.342024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.073101"
                                 y3="-1.967334"
                                 z3="2.005403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.07941"
                                 y3="1.91204"
                                 z3="2.059339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.042551"
                                 y3="-1.144128"
                                 z3="0.173149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.043602"
                                 y3="1.14113"
                                 z3="0.199644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.354425"
                                 y3="0.8556"
                                 z3="-1.048426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.353189"
                                 y3="-0.819241"
                                 z3="-1.083105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.398836"
                                 y3="-0.794224"
                                 z3="-0.005287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.399551"
                                 y3="0.797067"
                                 z3="0.007822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.700945"
                                 y3="1.214936"
                                 z3="-1.239166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.699368"
                                 y3="-1.172346"
                                 z3="-1.287461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.714148"
                                 y3="0.382601"
                                 z3="-0.712151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.713501"
                                 y3="-0.356878"
                                 z3="-0.736398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.891359"
                                 y3="-2.819298"
                                 z3="0.160872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.182825"
                                 y3="-2.304073"
                                 z3="0.047741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.89264"
                                 y3="2.816959"
                                 z3="0.237892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.183734"
                                 y3="2.304774"
                                 z3="0.114768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.791041"
                                 y3="-2.954365"
                                 z3="2.4137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.031572"
                                 y3="-1.665996"
                                 z3="2.465422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.302605"
                                 y3="-1.239478"
                                 z3="2.316171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.039509"
                                 y3="1.599319"
                                 z3="2.50821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.310861"
                                 y3="1.174264"
                                 z3="2.350919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.796692"
                                 y3="2.886472"
                                 z3="2.496425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.812398"
                                 y3="-2.059984"
                                 z3="0.725909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.814205"
                                 y3="2.038696"
                                 z3="0.781961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.553475"
                                 y3="1.484951"
                                 z3="-1.447003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.551371"
                                 y3="-1.435743"
                                 z3="-1.499602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.192091"
                                 y3="-1.428563"
                                 z3="0.400057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.193599"
                                 y3="1.418242"
                                 z3="0.431576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.960803"
                                 y3="2.124375"
                                 z3="-1.788464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.958242"
                                 y3="-2.064093"
                                 z3="-1.865482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Br2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.0139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 15.288546 0.000000 6.973253 8.341748 0.000000 8.341639 6.973398 1.388505 0.000000 6.283022 9.203270 1.328747 2.330563 0.000000 9.202977 6.282888 2.330526 1.328750 3.439474 0.000000 7.192232 8.971462 2.498634 2.805598 1.520604 3.925500 0.000000 8.970957 7.191722 2.805515 2.498613 3.925542 1.520544 4.686236 0.000000 4.796968 10.624895 2.395890 3.674287 1.486130 4.686069 2.617249 4.866667 0.000000 10.624708 4.796845 3.674341 2.395990 4.686159 1.486120 4.866743 2.617047 6.030793 0.000000 7.713104 9.247942 3.376209 3.581384 2.562773 4.335207 1.554461 4.816844 3.449248 5.236441 0.000000 9.247942 7.712448 3.581699 3.376603 4.335809 2.562839 4.817409 1.554435 5.236959 3.449004 4.436863 0.000000 4.244669 11.702162 3.702644 4.864958 2.536851 5.918253 3.015540 6.113554 1.422339 7.213267 3.585032 6.255586 0.000000 11.701720 4.244665 4.864826 3.702536 5.917779 2.536728 6.112536 3.015177 7.212853 1.422363 6.253316 3.583183 8.402914 0.000000 4.242776 11.080527 2.809062 4.181712 2.528501 5.006193 3.918162 4.931982 1.425876 6.410332 4.743339 5.516626 2.442268 7.507996 0.000000 11.080588 4.242770 4.181930 2.809393 5.006912 2.528478 4.933427 3.917871 6.410762 1.425835 5.518066 4.743936 7.508708 2.442370 6.913638 0.000000 2.923917 13.033323 4.863837 6.123846 3.835491 7.129285 4.425951 7.171650 2.470154 8.478939 4.912336 7.318074 1.412013 9.640914 2.826601 8.818178 0.000000 13.032996 2.923925 6.123794 4.863817 7.129000 3.835366 7.170960 4.425522 8.478675 2.470108 7.316247 4.910755 9.640999 1.412011 8.817664 2.826689 10.915015 0.000000 2.927668 12.469067 4.214727 5.588103 3.826027 6.383202 5.084297 6.185709 2.469428 7.798085 5.815095 6.691680 2.827243 8.862433 1.406634 8.308508 2.458909 10.185755 0.000000 12.469214 2.927650 5.588340 4.215032 6.383906 3.825968 6.187089 5.083908 7.798553 2.469338 6.693008 5.815376 8.863144 2.827310 8.308627 1.406642 10.186298 2.458984 9.698831 0.000000 1.962849 13.369043 5.051247 6.408812 4.320195 7.311546 5.272737 7.188007 2.834122 8.718498 5.869124 7.494849 2.430822 9.829569 2.430041 9.154160 1.408544 11.144706 1.413191 10.544675 0.000000 13.368927 1.962879 6.408858 5.051338 7.311724 4.320032 7.188321 5.272232 8.718571 2.833970 7.494599 5.868470 9.829933 2.430796 9.153947 2.430032 11.144946 1.408552 10.544385 1.413196 11.451576 0.000000 6.890572 9.761618 3.332156 3.749060 2.167062 4.952051 1.104801 5.741774 2.768459 5.844557 2.190362 5.900441 2.726531 7.135142 4.136162 5.749174 4.053508 8.139957 5.111645 6.946064 5.062415 8.043787 0.000000 8.130720 7.985356 2.617862 2.370614 2.128835 3.491499 1.106304 4.557728 3.458243 4.156854 2.176793 4.838943 4.032206 5.454831 4.609139 3.998366 5.430399 6.386046 5.869665 5.186461 6.196063 6.258842 1.788113 0.000000 9.760725 6.889876 3.748759 3.331928 4.951912 2.166930 5.741695 1.104807 5.844243 2.768204 5.899931 2.190409 7.135888 2.726995 5.747455 4.135238 8.140356 4.053557 6.944317 5.110673 8.043128 5.061765 6.789107 5.528895 0.000000 7.984451 8.130395 2.370141 2.617551 3.491057 2.128703 4.557233 1.106333 4.156297 3.458142 4.837876 2.176656 5.455256 4.032351 3.996460 4.608668 6.386179 5.430412 5.184686 5.869204 6.258079 6.195741 5.528494 4.623887 1.788254 0.000000 8.510852 9.302849 4.330546 4.323717 3.512833 5.056685 2.198192 5.678633 4.398935 5.729537 1.104760 5.225520 4.343886 6.711847 5.750921 5.827611 5.634668 7.627904 6.783351 6.857023 6.718875 7.679787 2.510812 2.527958 6.726401 5.821840 0.000000 7.016608 10.269443 3.800728 4.320687 2.841982 5.044691 2.215354 5.263660 3.257065 6.099859 1.105028 4.758723 3.093687 7.065510 4.522777 6.504205 4.266481 8.205368 5.399009 7.722264 5.277792 8.482428 2.580836 3.109693 6.360677 5.118610 1.789270 0.000000 8.274997 8.580432 3.230509 3.217438 2.838767 3.658707 2.202277 4.009617 3.893677 4.523439 1.104543 3.450796 4.311476 5.388552 5.002347 5.009641 5.617739 6.480013 6.165222 6.165257 6.409889 6.803726 3.108904 2.508681 5.058955 4.200527 1.785755 1.787042 0.000000 10.270180 7.016249 4.322044 3.802350 5.046578 2.842937 5.265885 2.215435 6.101463 3.257556 4.760480 1.105020 7.068978 3.091246 6.503637 4.524681 8.208269 4.264439 7.721677 5.400379 8.483532 5.277538 6.362853 5.121440 2.580419 3.109684 5.362554 5.218985 3.685260 0.000000 8.581744 8.273255 3.217872 3.230389 3.659480 2.838105 4.009806 2.202172 4.524629 3.892434 3.450271 1.104535 5.391643 4.308414 5.009133 5.002234 6.482846 5.614904 6.165109 6.164688 6.805135 6.408154 5.059112 4.200855 3.108915 2.508902 4.273606 3.683365 2.490723 1.787074 0.000000 9.300957 8.511111 4.322948 4.330343 5.056040 3.512802 5.678179 2.198084 5.728548 4.399127 5.224620 1.104758 6.712794 4.343252 5.824275 5.751610 7.628279 5.634276 6.853662 6.784001 7.678240 6.719038 6.725788 5.822135 2.511355 2.527129 6.053356 5.359570 4.273688 1.789272 1.785737 0.000000 5.080770 11.603774 4.076068 5.027931 2.771386 6.115088 2.651814 6.449359 2.190759 7.299759 3.024804 6.440869 1.094214 8.499460 3.443636 7.493839 2.157216 9.671526 3.921242 8.791571 3.413340 9.786811 2.141545 3.700446 7.521316 5.949259 3.574515 2.520412 3.939646 7.128247 5.486555 6.988981 0.000000 11.602875 5.080938 5.027412 4.075566 6.113824 2.771052 6.447046 2.651353 7.298694 2.190708 6.436680 3.021066 8.498802 1.094231 7.492616 3.443663 9.670849 2.157373 8.790410 3.921328 9.785936 3.413432 7.519263 5.947686 2.143389 3.700847 6.985809 7.122632 5.481637 2.514465 3.934754 3.572603 8.658372 0.000000 5.101949 10.421026 2.451183 3.731899 2.718548 4.389933 4.229661 4.247225 2.170528 5.772405 5.101851 5.067020 3.428454 6.808163 1.093832 6.350622 3.920365 8.114205 2.174334 7.725957 3.427104 8.499423 4.642221 4.712849 4.937718 3.256309 6.141558 5.050536 5.162403 6.062367 4.767091 5.360830 4.344306 6.769214 0.000000 10.421141 5.102057 3.732110 2.451555 4.391067 2.718422 4.249795 4.229289 5.773055 2.170416 5.069955 5.102978 6.809033 3.428479 6.350767 1.093827 8.114820 3.920446 7.725931 2.174460 8.499721 3.427170 4.940572 3.259462 4.640936 4.712044 5.365805 6.064469 4.769047 5.053332 5.163190 6.142366 6.770534 4.344192 5.881553 0.000000 3.026488 13.872150 5.836051 7.039671 4.715241 8.068608 5.054002 8.137169 3.459965 9.387565 5.391797 8.172366 2.180118 10.555231 3.920185 9.679020 1.093593 11.809888 3.449443 11.024393 2.178475 12.007630 4.526328 6.082921 9.133107 7.393940 5.962732 4.651025 6.196233 9.020622 7.271105 8.476873 2.483508 10.596872 5.013953 8.947451 0.000000 13.871748 3.026447 7.039593 5.835990 8.068102 4.715151 8.135972 5.053648 9.387144 3.459964 8.169700 5.389655 10.555155 2.180154 9.678416 3.920270 11.809759 1.093589 11.023783 3.449487 12.007294 2.178465 9.132173 7.393358 4.526828 6.083156 8.475477 9.016789 7.267451 4.647759 6.192738 5.962039 10.597390 2.483797 8.946777 5.014031 12.708683 0.000000 3.029053 12.924875 4.864162 6.204050 4.703913 6.878539 6.053653 6.555219 3.460650 8.280941 6.800716 7.164833 3.920998 9.273545 2.176671 8.847874 3.448161 10.598364 1.093770 10.219504 2.181687 11.009279 6.136880 6.768447 7.180213 5.488268 7.799917 6.406469 7.061327 8.230519 6.769611 7.217326 5.014954 9.144134 2.514097 8.318090 4.350755 11.395081 0.000000 12.925272 3.029013 6.204426 4.864599 6.879634 4.703900 6.557405 6.053285 8.281727 3.460581 7.167302 6.801411 9.274515 3.921067 8.848312 2.176687 10.599149 3.448225 10.219794 1.093772 11.009832 2.181703 7.182861 5.490772 6.135696 6.767889 7.222066 8.232418 6.770725 6.408492 7.061384 7.800822 9.145461 5.015043 8.318457 2.514304 11.395899 4.350775 10.767388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6695281 0.0397821 0.0394316</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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 13861 NPrTT= 69121 LenC2= 11958 LenP2D= 37387.</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= 258 RedAO= T EigKep= 7.49D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40.</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">-831.462144209474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.556221688554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094077479079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730648784227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174427095674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.067094571132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.663554213095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.716940224180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649845653048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810378229015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093438004835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810527544934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149315919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810605154562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077609629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810614366870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009212308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810615109131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000742260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810615223605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810615228980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810615229709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810615229732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.810615229806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-831.810615230</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.107145290002e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.034704377208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.835339882491e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221418 IEndB=      221418 NGot=   402653184 MDV=   402515229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515229 LenY=   402448224</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.42158550e-03 -1.66032954e-02 1.12679722e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">35 35 7 7 6 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">0.018752203 0.003604234 -0.003703628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018744791 -0.003493793 -0.003843258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000885953 0.012021877 -0.007148155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887278 -0.011806107 -0.007507028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016930686 -0.006732626 0.000418039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016886955 0.006701078 0.000619826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006876591 -0.011179803 -0.008967903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006870791 0.011429381 -0.008661792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015059133 -0.000501236 0.001929903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015047512 0.000466010 0.002004778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003644874 0.000920039 0.012594011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003615848 -0.001279327 0.012570182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000180725 -0.004242316 0.006768977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000197106 0.004014685 0.006888846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004186904 0.002351134 -0.006661569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004192001 -0.002153349 -0.006714285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005866047 -0.000074543 0.009358418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005885511 -0.000207502 0.009336035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067320 0.001545928 -0.011206715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102878 -0.001204018 -0.011255643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130908 -0.000021852 0.000916211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119580 -0.000006044 0.000912907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000179290 0.004250384 0.000616343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162489 0.004981097 0.001002634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184129 -0.004279186 0.000476385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161604 -0.004976231 0.000863213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001173243 -0.004648360 0.003522645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033492 0.000029306 0.003066845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004757645 -0.006857441 -0.000625395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041534 -0.000114932 0.003059394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004757087 0.006869178 -0.000405550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165444 0.004540708 0.003663296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003371530 0.001234180 -0.001281151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003370007 -0.001202963 -0.001346293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001418951 -0.000224594 -0.000111388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001423120 0.000227643 -0.000102062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002202691 0.000556275 0.001005438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002204977 -0.000585299 0.000984850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001688328 0.000163021 -0.001513016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688085 -0.000114636 -0.001524344</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018752203</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005959998</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">-831.841500587047</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841596135697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095548649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841595980136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841596355658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841596582492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841596608511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841596611380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841596611441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841596611461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-831.841596611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.098394094941e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.000309781575e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.818745949122e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221418 IEndB=      221418 NGot=   402653184 MDV=   402515229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515229 LenY=   402448224</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-14.032375 -14.032331 -9.970589 -9.970589 -9.958584 -9.958572 -9.933536 -9.933526 -9.928476 -9.928472 -9.927053 -9.927051 -9.926736 -9.926733 -9.920582 -9.920579 -9.910245 -9.910237 -9.899674 -9.899664 -0.927522 -0.817551 -0.807491 -0.793512 -0.759082 -0.749032 -0.717937 -0.702324 -0.696546 -0.690324 -0.684569 -0.674601 -0.610451 -0.589112 -0.578147 -0.561381 -0.558477 -0.557455 -0.529854 -0.496688 -0.471295 -0.447855 -0.446313 -0.426645 -0.420961 -0.418928 -0.417646 -0.413222 -0.407560 -0.394230 -0.393601 -0.385113 -0.382760 -0.374988 -0.367458 -0.352659 -0.349787 -0.342575 -0.338385 -0.332402 -0.330856 -0.325709 -0.322202 -0.318834 -0.308723 -0.307863 -0.299005 -0.282851 -0.282191 -0.258933 -0.258921 -0.248127 -0.245724 -0.244979 -0.232517 -0.201023 -0.191486 -0.104816 -0.072623 -0.055491 -0.055314 -0.050159 -0.050118 -0.017354 -0.003513 0.041496 0.041558 0.050984 0.051117 0.055341 0.055544 0.068607 0.079590 0.083609 0.091991 0.096430 0.097766 0.103617 0.113333 0.121216 0.122292 0.131626 0.140226 0.141970 0.146721 0.154922 0.157180 0.164278 0.164649 0.167018 0.170360 0.173790 0.176822 0.181431 0.181735 0.194513 0.199087 0.200507 0.203193 0.210136 0.226824 0.228909 0.246487 0.262790 0.264305 0.269346 0.272710 0.273596 0.283633 0.287170 0.288057 0.292187 0.304687 0.309023 0.311641 0.322420 0.325733 0.327542 0.329296 0.331523 0.339922 0.340514 0.344708 0.351140 0.352180 0.361648 0.366154 0.374126 0.379170 0.381669 0.385038 0.387691 0.392626 0.397137 0.397634 0.401963 0.405698 0.406336 0.418399 0.422530 0.426953 0.427187 0.429356 0.437020 0.437129 0.445321 0.454789 0.458811 0.461891 0.462244 0.487639 0.494253 0.499165 0.504155 0.516924 0.528621 0.543627 0.555153 0.577269 0.588346 0.596163 0.596886 0.619456 0.631417 0.641178 0.642744 0.656475 0.663495 0.666950 0.698788 0.723797 0.730737 0.749014 0.760868 0.768795 0.784303 0.802815 0.823106 0.847254 0.884725 0.908446 0.911929 0.944288 0.954072 0.962138 0.968500 0.972497 0.980500 0.988124 0.996658 1.021624 1.022966 1.037550 1.039599 1.061451 1.075533 1.082704 1.108815 1.117543 1.124463 1.139417 1.172343 1.178795 1.212176 1.229390 1.241288 1.241526 1.254931 1.316109 1.334204 1.349329 1.423640 1.454679 1.458958 1.480785 1.546859 7.491001 7.522925 22.291507 22.298197 22.489156 22.491637 22.553528 22.553550 22.568103 22.570217 22.596584 22.597362 22.642729 22.645632 22.681075 22.688145 22.691214 22.696312 22.765641 22.765882 31.497810 31.573762</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">22.046466 22.044566 15.957332 15.957358 15.955010 15.955106 15.954031 15.954137 15.954535 15.954535 15.954642 15.954652 15.954355 15.954354 15.954122 15.954227 15.956704 15.956704 15.957654 15.957669 2.011509 1.573119 1.372145 1.489277 0.995026 1.003065 1.360909 1.509947 1.608592 1.557434 1.435854 1.584217 1.638846 1.426799 1.407106 1.533825 1.466578 1.490131 1.495976 1.146614 1.251112 1.257812 1.228336 1.312664 1.328065 1.151270 1.057686 1.318776 1.362328 1.188668 1.219140 1.161685 1.118537 1.152721 1.207052 0.992109 1.029248 1.168606 1.210684 1.316490 1.239766 1.336841 1.309499 1.253164 1.243503 1.251092 1.172739 0.979245 1.361796 0.760901 0.759338 1.140984 1.142888 1.132761 1.102533 1.465036 1.839497 1.593630 1.662750 1.389760 1.399650 1.431080 1.430775 1.610986 1.719252 0.293232 0.292187 0.284043 0.278356 0.398155 0.358543 1.079076 1.146670 1.145232 1.407203 1.571440 1.323345 1.268418 1.184401 1.297199 1.183157 1.683982 1.158664 1.526705 1.135466 1.156453 1.215288 1.115723 1.240540 1.151839 1.332053 1.245669 1.326742 1.215382 1.172343 1.338873 1.100533 1.001655 1.175817 1.639240 1.169518 1.362698 1.113688 1.391983 1.272416 1.244041 1.420634 1.399902 1.263710 1.421869 1.318409 1.250417 1.512795 1.608425 1.597032 1.710311 1.512801 1.700833 1.840634 1.438965 1.476505 1.482905 1.565058 1.573276 1.894443 1.533926 1.739172 1.533455 1.729002 1.699874 1.855501 2.048404 1.873321 1.823018 1.759452 2.067828 2.101591 1.869798 1.870054 1.788401 1.851817 1.978463 2.102115 1.785572 2.183242 1.956684 2.027555 1.310214 1.619108 1.373945 2.114594 2.235459 1.578858 1.711952 1.818921 1.822283 2.189240 2.609136 2.211173 2.764952 3.144142 2.845728 2.321991 2.306273 2.178003 2.349947 2.225997 2.101417 2.258971 2.452225 2.355370 2.045735 1.835770 1.876414 2.142939 2.294685 2.222733 2.340609 2.681869 2.946389 2.813400 2.845595 2.834622 2.910790 2.974425 2.927575 2.987435 3.074567 2.925709 3.019426 3.020872 2.635089 3.075741 3.072894 2.595333 2.770138 2.571050 2.685209 2.612661 2.669541 2.646171 2.694988 2.669193 2.801565 2.784109 2.806992 2.758324 2.693589 2.797259 2.700452 3.050170 2.791548 3.017997 2.921829 3.666273 4.041763 3.362898 3.373983 57.406568 57.408011 57.409401 57.408508 57.407490 57.407403 57.402668 57.404142 57.400637 57.401266 57.381887 57.385016 57.392612 57.394246 57.396889 57.393604 57.380916 57.380623 80.090577 80.043688</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.098394094941D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6825.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T10:18:06.000+01:00</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Br Br N N C 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="40">0.019250 0.019252 -0.054497 -0.054471 0.013856 0.013818 -0.486466 -0.486470 0.391534 0.391693 -0.675328 -0.675317 -0.358156 -0.358216 -0.385722 -0.385714 -0.204236 -0.204263 -0.178642 -0.178632 -0.224901 -0.224908 0.233910 0.249140 0.233898 0.249153 0.233428 0.218753 0.220135 0.218761 0.220131 0.233429 0.218409 0.218389 0.264760 0.264747 0.251600 0.251603 0.253144 0.253145</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="72">-9.95857 -9.93354 -9.93353 -9.92848 -9.92847 -9.92705 -9.92705 -9.92674 -9.92673 -9.92058 -9.92058 -9.91024 -9.91024 -9.89967 -9.89966 -0.92752 -0.81755 -0.80749 -0.79351 -0.75908 -0.74903 -0.71794 -0.70232 -0.69655 -0.69032 -0.68457 -0.67460 -0.61045 -0.58911 -0.57815 -0.56138 -0.55848 -0.55746 -0.52985 -0.49669 -0.47130 -0.44786 -0.44631 -0.42665 -0.42096 -0.41893 -0.41765 -0.41322 -0.40756 -0.39423 -0.39360 -0.38511 -0.38276 -0.37499 -0.36746 -0.35266 -0.34979 -0.34258 -0.33839 -0.33240 -0.33086 -0.32571 -0.32220 -0.31883 -0.30872 -0.30786 -0.29901 -0.28285 -0.28219 -0.25893 -0.25892 -0.24813 -0.24572 -0.24498 -0.23252 -0.20102 -0.19149</array>
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                                rows="258">1.21426 0.78419 0.96669 1.34099 1.35160 0.20379 0.52187 0.54555 0.00994 0.02554 0.02272 1.21426 0.78419 0.96690 1.34136 1.35104 0.20397 0.52310 0.54414 0.00995 0.02536 0.02291 1.15981 0.83018 0.88868 0.79659 0.87309 1.09594 0.91760 -0.01865 0.27199 0.30564 1.15981 0.83018 0.88869 0.79660 0.87296 1.09074 0.92290 -0.01887 0.27193 0.30583 1.17446 0.81391 0.77130 0.39288 0.89410 0.85948 0.78141 -0.02917 0.08430 0.17128 1.17446 0.81391 0.77130 0.39279 0.89410 0.85580 0.78511 -0.02925 0.08796 0.16788 1.17423 0.81422 0.72135 0.66423 0.94872 0.87393 0.86282 0.21116 0.15173 0.07324 1.17422 0.81422 0.72135 0.66423 0.94882 0.87497 0.86171 0.21145 0.15343 0.07133 1.17437 0.81385 0.75433 0.46914 0.90289 0.88304 0.81459 -0.13710 -0.11959 0.09395 1.17437 0.81385 0.75433 0.46913 0.90291 0.87906 0.81854 -0.13719 -0.10586 0.08045 1.17426 0.81437 0.72526 0.69475 0.92629 0.92760 0.84421 0.23298 0.22991 0.11249 1.17426 0.81436 0.72526 0.69478 0.92631 0.92742 0.84439 0.23301 0.22939 0.11294 1.17438 0.81398 0.75237 0.56921 0.91269 0.89210 0.80683 0.02356 0.19368 0.23073 1.17438 0.81398 0.75237 0.56921 0.91269 0.88673 0.81219 0.02332 0.19583 0.22873 1.17439 0.81399 0.75543 0.55578 0.93648 0.87917 0.79118 0.11242 0.14656 0.18909 1.17439 0.81399 0.75543 0.55578 0.93654 0.87372 0.79657 0.11262 0.14964 0.18582 1.17438 0.81405 0.75392 0.52593 0.93528 0.87365 0.80886 0.07299 0.07406 0.17152 1.17438 0.81405 0.75391 0.52595 0.93535 0.86957 0.81287 0.07333 0.07993 0.16539 1.17439 0.81406 0.75440 0.52883 0.90670 0.89540 0.81392 -0.07987 0.17469 0.20676 1.17439 0.81406 0.75440 0.52884 0.90665 0.89042 0.81894 -0.08001 0.17686 0.20474 1.17455 0.81399 0.75104 0.65986 0.76956 0.90072 0.84661 -0.01413 0.10477 0.20627 1.17455 0.81399 0.75104 0.65985 0.76965 0.89724 0.84999 -0.01413 0.11130 0.19968 0.51417 0.27098 0.50653 0.23278 0.51415 0.27087 0.50652 0.23283 0.51051 0.26142 0.51136 0.26225 0.51130 0.26020 0.51138 0.26228 0.51131 0.26018 0.51051 0.26142 0.51645 0.24347 0.51645 0.24337 0.51038 0.20973 0.51038 0.20975 0.51254 0.23691 0.51254 0.23689 0.51232 0.23632 0.51232 0.23631</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Br Br N N C 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="40">0.012859 0.012831 -0.120875 -0.120767 0.086048 0.085947 -0.495616 -0.495708 0.350530 0.350403 -0.682121 -0.682124 -0.369542 -0.369423 -0.354486 -0.354506 -0.204634 -0.204746 -0.189273 -0.189296 -0.213252 -0.213175 0.214847 0.260686 0.214979 0.260648 0.228071 0.226394 0.228496 0.226338 0.228511 0.228079 0.240080 0.240174 0.279896 0.279872 0.250551 0.250566 0.251363 0.251375</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">-6.17393936e-04 -1.29493761e-02 8.66232861e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0016 -0.0329 2.2017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2020</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4419 -0.1881 0.1908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.2699 16.5870 3.6828 -10.4419 -0.1881 0.1908</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0464 -2.5442 119.7893 1.1326 -1.5565 83.9188 -0.9960 -1.0466 38.0831 -35.7620</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20829.6892 -1351.0956 -1091.0893 -701.0402 -22.8147 -408.0172 -3.2315 -15.1814 -1.0142 -3353.4440 -3518.5728 -385.0155 2.2683 -6.8861 -94.6030</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">-831.8415966</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.779E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.68E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.0701468,12.3320607,2.7380862,-7.7633016,-0.139872,0.1418877</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H18Br2N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0006174 -0.0129494 0.8662329</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="7.59643813"
                        y3="0.87557517"
                        z3="-0.97048592">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000053222 0.000019799 -0.000002623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053326 -0.000019386 -0.000002753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000507268 -0.000168110 0.000017194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000504105 0.000163440 0.000032019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000286704 -0.000055135 -0.000073462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000285678 0.000058229 -0.000071788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027512 -0.000024427 0.000081102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020348 0.000019551 0.000080426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000160403 0.000044389 -0.000074431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000160365 -0.000038354 -0.000080876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001758 -0.000006355 -0.000019377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008203 0.000006979 -0.000023961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000072839 -0.000046918 0.000044645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000067689 0.000042465 0.000047253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008822 0.000019517 0.000047628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009854 -0.000018733 0.000043123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021779 -0.000048919 0.000029343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024523 0.000047995 0.000030837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000049267 0.000027979 -0.000023561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000048242 -0.000027648 -0.000023151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000089744 0.000001521 -0.000016667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000089727 -0.000000963 -0.000015127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000021404 0.000012527 0.000033950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011888 0.000008873 -0.000032718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020759 -0.000013110 0.000039192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012568 -0.000006975 -0.000037830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017318 0.000002146 0.000003975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003527 -0.000006942 -0.000007397</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005167 0.000004554 0.000001622</array>
                     </property>
                  </atom>
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                        x3="-7.59533393"
                        y3="-0.8413527"
                        z3="-1.01367583"/>
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                        z3="-0.55419521"/>
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                        z3="-0.16749071"/>
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                        y3="0.70993683"
                        z3="-0.1506231"/>
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                        x3="1.17454598"
                        y3="-2.03196174"
                        z3="0.4556033"/>
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                        x3="-1.17670824"
                        y3="2.02133966"
                        z3="0.51180725"/>
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                        y3="-0.33176109"
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                        z3="-0.34202359"/>
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                        x3="-4.95824222"
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.0139999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225189</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Dec-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H18Br2N2)]</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="7.59644"
                        y3="0.87558"
                        z3="-0.97049"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-7.59533"
                        y3="-0.84135"
                        z3="-1.01368"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66879"
                        y3="0.19687"
                        z3="-0.5542"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.6684"
                        y3="-0.17706"
                        z3="-0.56138"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.56789"
                        y3="-0.70182"
                        z3="-0.16749"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.56845"
                        y3="0.70994"
                        z3="-0.15062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.17455"
                        y3="-2.03196"
                        z3="0.4556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.17671"
                        y3="2.02134"
                        z3="0.51181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.99624"
                        y3="-0.33176"
                        z3="-0.34486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.99641"
                        y3="0.34545"
                        z3="-0.34202"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0731"
                        y3="-1.96733"
                        z3="2.0054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.07941"
                        y3="1.91204"
                        z3="2.05934"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04255"
                        y3="-1.14413"
                        z3="0.17315"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0436"
                        y3="1.14113"
                        z3="0.19964"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.35442"
                        y3="0.8556"
                        z3="-1.04843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.35319"
                        y3="-0.81924"
                        z3="-1.0831"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.39884"
                        y3="-0.79422"
                        z3="-0.00529"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.39955"
                        y3="0.79707"
                        z3="0.00782"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.70094"
                        y3="1.21494"
                        z3="-1.23917"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.69937"
                        y3="-1.17235"
                        z3="-1.28746"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.71415"
                        y3="0.3826"
                        z3="-0.71215"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.7135"
                        y3="-0.35688"
                        z3="-0.7364"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.89136"
                        y3="-2.8193"
                        z3="0.16087"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18283"
                        y3="-2.30407"
                        z3="0.04774"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.89264"
                        y3="2.81696"
                        z3="0.23789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.18373"
                        y3="2.30477"
                        z3="0.11477"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.79104"
                        y3="-2.95437"
                        z3="2.4137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.03157"
                        y3="-1.6660"
                        z3="2.46542"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.30261"
                        y3="-1.23948"
                        z3="2.31617"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.03951"
                        y3="1.59932"
                        z3="2.50821"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.31086"
                        y3="1.17426"
                        z3="2.35092"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.79669"
                        y3="2.88647"
                        z3="2.49643"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.8124"
                        y3="-2.05998"
                        z3="0.72591"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.81421"
                        y3="2.0387"
                        z3="0.78196"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.55348"
                        y3="1.48495"
                        z3="-1.4470"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.55137"
                        y3="-1.43574"
                        z3="-1.4996"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.19209"
                        y3="-1.42856"
                        z3="0.40006"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.1936"
                        y3="1.41824"
                        z3="0.43158"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.9608"
                        y3="2.12438"
                        z3="-1.78846"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.95824"
                        y3="-2.06409"
                        z3="-1.86548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C18H18Br2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.0139999999997</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/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-13757.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=000225189-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">000225189</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">79 79 14 14 12 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="40">78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">3 3 2 2 0 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="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000480 0.000090 0.030298 0.008535</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.773550e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1539.8828413623</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">590</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="7.596438"
                                 y3="0.875575"
                                 z3="-0.970486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.595334"
                                 y3="-0.841353"
                                 z3="-1.013676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a37"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Br2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.0139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.061765 6.789107 5.528895 0.000000 7.984451 8.130395 2.370141 2.617551 3.491057 2.128703 4.557233 1.106333 4.156296 3.458142 4.837876 2.176656 5.455256 4.032351 3.996460 4.608667 6.386180 5.430411 5.184686 5.869204 6.258079 6.195740 5.528494 4.623887 1.788254 0.000000 8.510851 9.302850 4.330545 4.323717 3.512832 5.056685 2.198192 5.678633 4.398934 5.729537 1.104760 5.225520 4.343886 6.711847 5.750921 5.827610 5.634668 7.627904 6.783351 6.857024 6.718874 7.679787 2.510812 2.527957 6.726401 5.821840 0.000000 7.016607 10.269444 3.800728 4.320687 2.841982 5.044691 2.215355 5.263660 3.257065 6.099859 1.105029 4.758724 3.093687 7.065511 4.522777 6.504205 4.266481 8.205368 5.399009 7.722265 5.277792 8.482429 2.580836 3.109693 6.360677 5.118610 1.789270 0.000000 8.274996 8.580433 3.230508 3.217438 2.838767 3.658707 2.202277 4.009617 3.893676 4.523440 1.104543 3.450796 4.311477 5.388552 5.002346 5.009641 5.617739 6.480013 6.165222 6.165258 6.409889 6.803726 3.108904 2.508682 5.058955 4.200527 1.785754 1.787042 0.000000 10.270180 7.016249 4.322044 3.802350 5.046578 2.842937 5.265885 2.215435 6.101463 3.257556 4.760480 1.105020 7.068979 3.091246 6.503638 4.524680 8.208270 4.264438 7.721677 5.400379 8.483533 5.277538 6.362853 5.121440 2.580419 3.109684 5.362554 5.218986 3.685261 0.000000 8.581744 8.273256 3.217872 3.230389 3.659480 2.838105 4.009806 2.202172 4.524628 3.892434 3.450271 1.104536 5.391644 4.308415 5.009133 5.002234 6.482846 5.614904 6.165109 6.164688 6.805135 6.408154 5.059112 4.200855 3.108915 2.508901 4.273606 3.683365 2.490722 1.787075 0.000000 9.300957 8.511112 4.322948 4.330343 5.056041 3.512802 5.678180 2.198084 5.728548 4.399128 5.224621 1.104759 6.712795 4.343253 5.824275 5.751610 7.628280 5.634276 6.853662 6.784002 7.678240 6.719038 6.725789 5.822136 2.511355 2.527129 6.053356 5.359571 4.273688 1.789272 1.785738 0.000000 5.080770 11.603774 4.076068 5.027930 2.771387 6.115088 2.651813 6.449358 2.190759 7.299759 3.024804 6.440869 1.094215 8.499460 3.443637 7.493838 2.157216 9.671525 3.921242 8.791571 3.413340 9.786811 2.141545 3.700445 7.521316 5.949258 3.574515 2.520411 3.939646 7.128247 5.486555 6.988982 0.000000 11.602874 5.080938 5.027412 4.075565 6.113824 2.771052 6.447046 2.651353 7.298694 2.190708 6.436680 3.021066 8.498802 1.094231 7.492616 3.443662 9.670849 2.157372 8.790410 3.921328 9.785935 3.413431 7.519263 5.947686 2.143389 3.700846 6.985809 7.122632 5.481637 2.514465 3.934754 3.572603 8.658371 0.000000 5.101949 10.421026 2.451184 3.731899 2.718548 4.389933 4.229661 4.247224 2.170528 5.772405 5.101851 5.067020 3.428454 6.808163 1.093831 6.350622 3.920365 8.114205 2.174335 7.725957 3.427103 8.499423 4.642221 4.712849 4.937718 3.256309 6.141557 5.050537 5.162403 6.062367 4.767091 5.360831 4.344306 6.769214 0.000000 10.421141 5.102057 3.732110 2.451555 4.391067 2.718422 4.249795 4.229289 5.773055 2.170416 5.069955 5.102978 6.809034 3.428478 6.350767 1.093827 8.114821 3.920446 7.725931 2.174459 8.499721 3.427170 4.940572 3.259462 4.640936 4.712044 5.365805 6.064470 4.769048 5.053332 5.163190 6.142367 6.770534 4.344192 5.881554 0.000000 3.026488 13.872150 5.836051 7.039671 4.715241 8.068608 5.054002 8.137169 3.459965 9.387565 5.391796 8.172366 2.180118 10.555231 3.920185 9.679019 1.093592 11.809887 3.449443 11.024393 2.178475 12.007629 4.526328 6.082921 9.133106 7.393939 5.962732 4.651024 6.196232 9.020622 7.271104 8.476873 2.483508 10.596872 5.013953 8.947451 0.000000 13.871748 3.026447 7.039593 5.835990 8.068102 4.715152 8.135972 5.053648 9.387144 3.459964 8.169699 5.389655 10.555155 2.180154 9.678416 3.920270 11.809759 1.093590 11.023783 3.449487 12.007294 2.178465 9.132172 7.393358 4.526828 6.083156 8.475477 9.016789 7.267451 4.647759 6.192738 5.962039 10.597389 2.483797 8.946777 5.014031 12.708682 0.000000 3.029053 12.924876 4.864163 6.204051 4.703913 6.878539 6.053653 6.555220 3.460650 8.280941 6.800716 7.164834 3.920998 9.273546 2.176671 8.847874 3.448161 10.598364 1.093770 10.219505 2.181686 11.009279 6.136880 6.768447 7.180214 5.488269 7.799917 6.406470 7.061327 8.230520 6.769612 7.217327 5.014954 9.144134 2.514098 8.318091 4.350754 11.395082 0.000000 12.925272 3.029013 6.204426 4.864598 6.879633 4.703900 6.557405 6.053285 8.281727 3.460581 7.167302 6.801411 9.274515 3.921067 8.848312 2.176687 10.599149 3.448225 10.219794 1.093772 11.009832 2.181703 7.182860 5.490772 6.135696 6.767889 7.222066 8.232418 6.770725 6.408492 7.061384 7.800822 9.145461 5.015043 8.318457 2.514303 11.395898 4.350775 10.767388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18Br2N2</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="7.636458"
                                 y3="0.345075"
                                 z3="-0.627288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-7.636523"
                                 y3="-0.344615"
                                 z3="-0.627222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.679741"
                                 y3="0.141027"
                                 z3="-0.19288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.679613"
                                 y3="-0.142001"
                                 z3="-0.192928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.517092"
                                 y3="-0.810372"
                                 z3="0.206183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.516974"
                                 y3="0.809633"
                                 z3="0.20556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.036383"
                                 y3="-2.101583"
                                 z3="0.849557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.036347"
                                 y3="2.101344"
                                 z3="0.847847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.966738"
                                 y3="-0.540084"
                                 z3="0.021643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.966655"
                                 y3="0.539407"
                                 z3="0.021284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.942873"
                                 y3="-2.007265"
                                 z3="2.398334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.943288"
                                 y3="2.008721"
                                 z3="2.396728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.957066"
                                 y3="-1.413336"
                                 z3="0.550538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.956693"
                                 y3="1.4118"
                                 z3="0.552201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.402578"
                                 y3="0.609863"
                                 z3="-0.700014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.402686"
                                 y3="-0.609468"
                                 z3="-0.70188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.333453"
                                 y3="-1.158316"
                                 z3="0.36532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.333151"
                                 y3="1.157088"
                                 z3="0.367115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.76983"
                                 y3="0.874768"
                                 z3="-0.897665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.770032"
                                 y3="-0.874045"
                                 z3="-0.899374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.725798"
                                 y3="-0.01604"
                                 z3="-0.359431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.725733"
                                 y3="0.016003"
                                 z3="-0.359398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.69789"
                                 y3="-2.939725"
                                 z3="0.565807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.027705"
                                 y3="-2.312268"
                                 z3="0.446958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.697645"
                                 y3="2.939247"
                                 z3="0.562891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.027396"
                                 y3="2.311291"
                                 z3="0.445465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.595845"
                                 y3="-2.966874"
                                 z3="2.821674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.920459"
                                 y3="-1.764409"
                                 z3="2.852685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.223834"
                                 y3="-1.224606"
                                 z3="2.699071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.9213"
                                 y3="1.768111"
                                 z3="2.851336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.225557"
                                 y3="1.22524"
                                 z3="2.698421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.594624"
                                 y3="2.968267"
                                 z3="2.818862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.666934"
                                 y3="-2.303293"
                                 z3="1.117201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.666093"
                                 y3="2.300412"
                                 z3="1.120762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.644984"
                                 y3="1.285774"
                                 z3="-1.107034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.645123"
                                 y3="-1.284719"
                                 z3="-1.110036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.083047"
                                 y3="-1.838584"
                                 z3="0.779189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.082631"
                                 y3="1.836585"
                                 z3="0.782449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.089175"
                                 y3="1.756372"
                                 z3="-1.460805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.089641"
                                 y3="-1.754802"
                                 z3="-1.463693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Br2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.0139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6695281 0.0397821 0.0394316</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= 13861 NPrTT= 69121 LenC2= 11958 LenP2D= 37387.</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= 258 RedAO= T EigKep= 7.49D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40.</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">-831.510622065619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.594541964291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083919898672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.756487205417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161945241126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.001745639791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.754741565626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.735451340547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.733705700756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.840519524498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105068183951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841325367781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000805843283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841538242855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212875075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841590371006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052128151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841592371421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841592501397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841592516181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841592517472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841592517662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841592517684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-831.841592518</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.098397054315e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.000310448924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.818746309613e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221842 IEndB=      221842 NGot=   402653184 MDV=   402514805</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402514805 LenY=   402447800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652522 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.67D+03 3.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.76D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.61D+00 2.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.97D-03 6.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.21D-07 7.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.14D-11 4.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.30D-15 6.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 574 with 123 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 308.54 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">587.692 -13.160 193.764 0.003 0.021 144.158</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">957.717 -56.563 386.054 -0.014 0.064 243.395</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">PT5587.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-10T10:41:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-14.03237 -14.03232 -9.97059 -9.97059 -9.95858 -9.95856 -9.93353 -9.93352 -9.92847 -9.92847 -9.92705 -9.92705 -9.92673 -9.92673 -9.92058 -9.92058 -9.91024 -9.91023 -9.89967 -9.89966 -0.92752 -0.81755 -0.80749 -0.79351 -0.75908 -0.74903 -0.71793 -0.70232 -0.69655 -0.69032 -0.68457 -0.67460 -0.61045 -0.58911 -0.57815 -0.56138 -0.55848 -0.55745 -0.52985 -0.49668 -0.47129 -0.44785 -0.44631 -0.42664 -0.42096 -0.41892 -0.41764 -0.41322 -0.40756 -0.39423 -0.39360 -0.38511 -0.38276 -0.37499 -0.36746 -0.35266 -0.34979 -0.34257 -0.33838 -0.33240 -0.33085 -0.32571 -0.32220 -0.31883 -0.30872 -0.30786 -0.29900 -0.28285 -0.28219 -0.25893 -0.25892 -0.24812 -0.24572 -0.24498 -0.23251 -0.20102 -0.19148</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.10482 -0.07262 -0.05548 -0.05531 -0.05015 -0.05011 -0.01735 -0.00351 0.04149 0.04155 0.05097 0.05110 0.05535 0.05555 0.06862 0.07959 0.08361 0.09200 0.09644 0.09777 0.10362 0.11333 0.12123 0.12229 0.13162 0.14023 0.14197 0.14672 0.15493 0.15718 0.16429 0.16465 0.16702 0.17036 0.17379 0.17683 0.18142 0.18175 0.19452 0.19910 0.20051 0.20319 0.21014 0.22682 0.22892 0.24650 0.26282 0.26431 0.26938 0.27273 0.27360 0.28364 0.28717 0.28805 0.29219 0.30469 0.30904 0.31165 0.32244 0.32575 0.32755 0.32929 0.33154 0.33993 0.34052 0.34470 0.35120 0.35218 0.36164 0.36616 0.37419 0.37919 0.38167 0.38505 0.38770 0.39263 0.39714 0.39765 0.40198 0.40572 0.40634 0.41840 0.42254 0.42696 0.42721 0.42936 0.43703 0.43719 0.44532 0.45479 0.45880 0.46188 0.46221 0.48766 0.49424 0.49915 0.50414 0.51695 0.52862 0.54363 0.55515 0.57728 0.58836 0.59617 0.59689 0.61947 0.63142 0.64120 0.64274 0.65647 0.66349 0.66692 0.69876 0.72381 0.73073 0.74902 0.76086 0.76878 0.78430 0.80278 0.82310 0.84725 0.88472 0.90845 0.91193 0.94429 0.95408 0.96214 0.96852 0.97250 0.98051 0.98813 0.99666 1.02163 1.02298 1.03754 1.03959 1.06149 1.07556 1.08271 1.10883 1.11754 1.12447 1.13942 1.17234 1.17879 1.21218 1.22938 1.24128 1.24154 1.25493 1.31611 1.33421 1.34933 1.42362 1.45466 1.45895 1.48077 1.54685 7.49105 7.52297 22.29151 22.29820 22.48916 22.49164 22.55353 22.55355 22.56810 22.57022 22.59658 22.59736 22.64273 22.64563 22.68108 22.68815 22.69121 22.69631 22.76564 22.76588 31.49782 31.57377</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">Br Br N N C 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="40">0.012867 0.012848 -0.120949 -0.120880 0.086284 0.086256 -0.495706 -0.495787 0.350334 0.350270 -0.682125 -0.682132 -0.369454 -0.369364 -0.354384 -0.354457 -0.204652 -0.204745 -0.189278 -0.189294 -0.213234 -0.213194 0.214863 0.260678 0.214991 0.260636 0.228072 0.226394 0.228488 0.226336 0.228505 0.228079 0.240040 0.240134 0.279865 0.279871 0.250554 0.250561 0.251351 0.251358</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Br N N C 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="22">0.012867 0.012848 -0.120949 -0.120880 0.086284 0.086256 -0.020166 -0.020160 0.350334 0.350270 0.000829 0.000788 -0.129414 -0.129230 -0.074518 -0.074586 0.045902 0.045816 0.062072 0.062064 -0.213234 -0.213194</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.66845475e-04 -8.94773331e-06 8.66298312e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.87692156e+02 -1.31601442e+01 1.93763673e+02 3.18224334e-03 2.05406983e-02 1.44158198e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.0139999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18Br2N2/c1-3-17(13-5-9-15(19)10-6-13)21-22-18(4-2)14-7-11-16(20)12-8-14/h5-12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,7,8,13,15,14,16,17,19,18,20,9,10,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:40BrBrN2N2C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s9;s10;s13;s14;s15;s16;s1s17s19;s2s18s20;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
