<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C4-71</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">YHASHIM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18Br4O5Sn)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18Br4O5Sn)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</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</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=ch2cl2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">m062x</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-6.14791"
                        y3="1.44848"
                        z3="2.28088"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-7.07677"
                        y3="0.49161"
                        z3="2.02186"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-7.00955"
                        y3="-0.26321"
                        z3="0.84094"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.98088"
                        y3="-0.03273"
                        z3="-0.07938"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.02204"
                        y3="0.94916"
                        z3="0.18867"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.10708"
                        y3="1.69329"
                        z3="1.3720"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.88082"
                        y3="1.20829"
                        z3="-0.81342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.67817"
                        y3="0.30893"
                        z3="-0.46878"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04143"
                        y3="0.92687"
                        z3="0.23534"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.18341"
                        y3="0.72024"
                        z3="-1.1647"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.57102"
                        y3="0.60319"
                        z3="-1.49623"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-6.2107"
                        y3="2.0189"
                        z3="3.18358"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-7.86471"
                        y3="0.31249"
                        z3="2.72346"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-7.99292"
                        y3="-1.26771"
                        z3="0.57703"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-5.92847"
                        y3="-0.60453"
                        z3="-0.98259"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.21994"
                        y3="0.98645"
                        z3="-1.80342"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.58455"
                        y3="2.23523"
                        z3="-0.75872"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.09967"
                        y3="-1.17188"
                        z3="-0.52878"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.91051"
                        y3="0.79373"
                        z3="-2.69342"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.45189"
                        y3="-1.40271"
                        z3="-1.51222"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8806"
                        y3="-1.35002"
                        z3="0.18067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.25896"
                        y3="-1.79144"
                        z3="-0.29562"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.37875"
                        y3="2.44821"
                        z3="1.58339"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.40959"
                        y3="-2.31444"
                        z3="-0.20539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.14631"
                        y3="-3.06528"
                        z3="-0.40265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.59233"
                        y3="-2.74884"
                        z3="0.33196"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.05404"
                        y3="-1.91269"
                        z3="-1.13101"/>
                  <atom elementType="Sn"
                        id="a28"
                        x3="1.89084"
                        y3="-1.26388"
                        z3="0.06327"/>
                  <atom elementType="Br"
                        id="a29"
                        x3="3.95353"
                        y3="-2.39929"
                        z3="-0.88921"/>
                  <atom elementType="Br"
                        id="a30"
                        x3="2.55349"
                        y3="0.90624"
                        z3="-1.07494"/>
                  <atom elementType="Br"
                        id="a31"
                        x3="2.70475"
                        y3="-1.82889"
                        z3="2.40294"/>
                  <atom elementType="Br"
                        id="a32"
                        x3="0.38387"
                        y3="-2.88729"
                        z3="-1.18126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.90829"
                        y3="1.54416"
                        z3="0.35051"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.19239"
                        y3="1.58207"
                        z3="0.88386"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.9754"
                        y3="1.83124"
                        z3="1.90129"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.2543"
                        y3="-0.3269"
                        z3="0.89037"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.48672"
                        y3="-0.10227"
                        z3="2.28485"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.6484"
                        y3="-1.04032"
                        z3="2.77639"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.35048"
                        y3="0.51849"
                        z3="2.40815"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.36511"
                        y3="0.38322"
                        z3="2.71337"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.47876"
                        y3="2.47102"
                        z3="0.36245"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-2.22164"
                        y3="0.59153"
                        z3="0.85284"/>
               </atomArray>
               <bondArray/>
               <formula concise="C14H18Br4O5Sn"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">686.4728000000002</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/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHO3CHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=YH_P05_J047_IM_SM_SnBr4.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=YH_P05_J047_IM_SM_SnBr4.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq genecp scrf=(smd,solvent=ch2cl2) m062x</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=9,74=-55/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-55,82=7/1,2,3</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=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">12 12 12 12 12 12 12 12 12 16 12 1 1 16 1 1 1 12 16 1 1 1 1 12 1 1 1 118 79 79 79 79 1 12 1 16 12 1 1 1 1 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 1 0 1 1 1 0 3 3 3 3 1 0 1 0 0 1 1 1 1 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">-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 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /share/apps/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 11 14 18 18 18 24 24 24 28 28 28 28 28 34 34 34 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 6 12 3 13 4 14 5 15 6 7 23 8 16 17 11 18 42 10 33 34 36 11 19 24 20 21 22 25 26 27 29 30 31 32 36 35 41 42 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3585 1.4033 1.0697 1.4032 1.0701 1.3994 1.4303 1.3983 1.0703 1.4004 1.5407 1.0701 1.5408 1.0697 1.0702 1.5388 1.5408 1.4265 1.433 1.0704 1.5402 1.4305 1.4315 1.2589 1.4311 1.0698 1.07 1.0701 1.0702 1.0702 1.0699 2.5399 2.5385 2.5408 2.5407 2.0592 1.0697 1.0696 1.4288 1.4314 1.0713 1.0708 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 16 7 7 7 11 11 18 10 10 10 33 33 34 9 8 8 10 3 8 8 8 20 20 21 14 14 14 25 25 26 29 29 29 30 30 30 31 31 32 9 9 9 35 35 41 9 9 28 36 36 36 38 38 39 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 12 12 3 13 13 4 14 14 5 15 15 6 7 7 5 23 23 8 16 17 16 17 17 11 18 42 18 42 42 33 34 36 34 36 36 11 10 19 19 24 20 21 22 21 22 22 25 26 27 26 27 27 30 31 32 31 32 36 32 36 36 35 41 42 41 42 42 28 37 37 38 39 40 39 40 40 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.4323 119.7609 119.8068 120.4391 119.7585 119.8024 120.0076 120.0106 119.9818 119.5798 120.1993 120.2209 119.5672 120.0886 120.3442 119.9735 119.9963 120.0303 109.5425 109.4052 109.4637 109.475 109.4261 109.5148 107.4947 109.8007 109.9617 110.7686 110.5144 108.3016 108.3822 110.3063 110.1421 110.9856 109.6124 107.4126 112.9653 123.9476 118.0259 117.9878 109.5307 109.4648 109.5015 109.4536 109.4688 109.5153 109.4233 109.4698 109.4899 109.5004 109.4779 109.4362 109.4532 90.1156 89.1842 90.7084 121.2896 118.7789 89.9181 119.9316 89.1923 90.9225 109.6985 111.27 105.8437 108.9265 109.1621 111.8833 109.46 109.4326 109.4908 109.5163 109.5188 109.3946 109.4528 109.4921 109.4526 112.8291</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0337</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.8793</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">6 6 12 12 2 2 12 12 1 1 13 13 2 2 14 14 2 4 3 3 15 15 4 4 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 7 7 18 18 42 42 7 7 7 11 11 11 42 42 42 7 11 18 33 34 36 10 10 10 33 33 33 36 36 36 10 10 33 33 34 34 9 9 3 3 3 30 30 31 31 32 32 9 35 41 9 9 9 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 14 14 14 28 28 28 28 28 28 34 34 34 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 42 42 42 10 10 10 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 11 11 24 24 24 36 36 36 36 36 36 42 42 42 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">3 13 3 13 5 23 5 23 4 14 4 14 5 15 5 15 24 24 6 7 6 7 1 23 1 23 8 16 17 8 16 17 11 18 42 11 18 42 11 18 42 10 19 10 19 10 19 20 21 22 20 21 22 20 21 22 34 34 34 11 11 11 35 41 42 35 41 42 35 41 42 28 37 28 37 28 37 8 19 25 26 27 9 37 9 37 9 37 8 8 8 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-0.1198 179.8692 179.8741 -0.1368 0.0366 -179.9543 -179.9574 0.0517 0.0002 -179.9545 -179.9888 0.0564 0.2023 -179.804 -179.8429 0.1508 -149.8778 30.1674 -0.2831 179.7235 179.7232 -0.2702 0.1662 -179.8429 -179.8404 0.1505 -90.0373 29.9705 149.9789 89.9694 -150.0228 -30.0145 179.9051 59.3321 -59.7363 59.94 -60.6331 -179.7015 -60.0881 179.3389 60.2705 138.5304 -39.1597 -101.5096 80.8004 18.5222 -159.1678 59.552 -60.4597 179.5912 -59.0193 -179.031 61.02 179.6352 59.6235 -60.3256 -91.9853 26.53 148.0323 -147.1545 -25.4617 92.936 -173.7363 -53.1342 68.6171 -53.5988 67.0033 -171.2454 66.2072 -173.1908 -51.4395 59.5907 179.5841 -59.5712 60.4222 179.7516 -60.255 -17.1692 160.5217 -179.9753 60.006 -60.0012 13.9014 -106.0564 135.1958 15.238 -104.8802 135.1621 -68.5715 173.4233 52.7849 -179.8802 -59.8459 60.1136 -59.9056 60.1287 -179.9119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <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">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 57 out of a maximum of 230</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="120">0.00262 0.00263 0.00346 0.00441 0.00618 0.00650 0.00791 0.00986 0.01394 0.01549 0.01564 0.01598 0.01713 0.02018 0.02090 0.02103 0.02121 0.02209 0.02318 0.02347 0.02438 0.03555 0.04038 0.04601 0.05037 0.05362 0.05497 0.05559 0.05737 0.05794 0.05959 0.06233 0.06921 0.07673 0.08040 0.08112 0.08808 0.08960 0.09378 0.09729 0.09871 0.10072 0.10153 0.10359 0.10584 0.11142 0.11363 0.11966 0.12543 0.12917 0.13481 0.14491 0.15759 0.15922 0.15965 0.15992 0.16007 0.16052 0.16081 0.16126 0.16168 0.16224 0.16493 0.16706 0.17350 0.17540 0.18460 0.21263 0.21987 0.22271 0.23517 0.23594 0.23922 0.24961 0.25269 0.25673 0.26512 0.27020 0.28394 0.28672 0.28883 0.30107 0.30867 0.31937 0.32916 0.35140 0.36414 0.36829 0.37152 0.37198 0.37208 0.37223 0.37242 0.37253 0.37265 0.37272 0.37292 0.37308 0.37376 0.37443 0.37480 0.37683 0.37827 0.38214 0.38889 0.39248 0.40022 0.40804 0.41108 0.41720 0.42244 0.42549 0.43782 0.44928 0.45705 0.45994 0.50914 0.51745 0.59455 0.88518</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.84390106e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.61742 2.63511 2.04859 2.64315 2.04763 2.63569 2.56119 2.64440 2.04683 2.63081 2.84731 2.04871 2.93290 2.06291 2.06665 2.89364 2.87609 2.68663 2.68226 2.05122 2.86052 2.67910 2.56262 2.25881 2.68167 2.05940 2.06084 2.06319 2.05612 2.06743 2.06742 4.79085 4.70022 4.71328 4.70282 4.73381 2.06074 2.06938 2.65861 2.72994 2.05508 2.05642 2.05974 2.10623 2.08411 2.09285 2.08992 2.12333 2.06992 2.09189 2.02393 2.16736 2.09684 2.11029 2.07605 2.09004 2.08619 2.10683 2.09145 2.09782 2.09389 1.96912 1.92484 1.92207 1.86681 1.90795 1.86969 1.85386 1.95664 1.95380 1.89706 1.95940 1.84432 1.85572 1.95980 1.88042 1.91162 1.83836 2.00817 2.15124 2.08396 2.13232 2.06583 2.05564 1.92829 1.90052 1.92171 1.91056 1.90395 1.89854 1.84956 1.94071 1.94124 1.90873 1.90869 1.91361 1.72202 1.70898 1.70989 2.01238 2.04610 1.50274 2.12044 1.36515 1.42081 1.91354 1.87875 1.94433 1.88965 1.88218 1.95464 2.12516 2.01880 1.99685 1.87006 1.91521 1.93116 1.90347 1.91245 1.93033 1.99890 3.22476 3.17505 -0.00275 -3.13874 3.13641 0.00042 0.00141 3.13527 -3.13774 -0.00387 0.00160 -3.13747 3.13776 -0.00131 0.00088 -3.13732 3.13973 0.00153 -3.13818 0.00605 -0.00222 3.12187 3.13605 -0.02304 0.00108 -3.13280 -3.12279 0.02651 -1.72165 0.36463 2.42450 1.40227 -2.79464 -0.73477 3.09107 1.02140 -1.04777 0.97157 -1.09811 3.11591 -1.04719 -3.11686 1.09716 1.84531 -1.24575 -2.32935 0.86278 -0.29550 2.89662 0.95033 -1.14850 3.05456 -1.09362 3.09073 1.01061 3.08316 0.98432 -1.09580 -1.30138 0.78189 2.84716 -2.44368 -0.35333 1.87573 2.88675 -1.34452 0.80474 -1.33895 0.71296 2.86222 0.72737 2.77929 -1.35464 1.13684 -1.42544 -0.83861 2.88228 -2.94552 0.77538 0.10903 -3.08117 3.13678 1.06435 -1.07375 0.41697 2.98592 2.45655 -1.25769 -1.64786 0.92109 -1.05813 3.12448 1.04715 3.05309 -1.16574 0.96911 0.44803 2.51237 -1.63596</array>
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                  </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>
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.329709e-09</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="43">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 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 11 14 18 18 18 24 24 24 28 28 28 28 28 34 34 34 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 6 12 3 13 4 14 5 15 6 7 23 8 16 17 11 18 42 10 33 34 36 11 19 24 20 21 22 25 26 27 29 30 31 32 36 35 41 42 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3851 1.3944 1.0841 1.3987 1.0836 1.3947 1.3553 1.3994 1.0831 1.3922 1.5067 1.0841 1.552 1.0916 1.0936 1.5312 1.522 1.4217 1.4194 1.0855 1.5137 1.4177 1.3561 1.1953 1.4191 1.0898 1.0905 1.0918 1.0881 1.094 1.094 2.5352 2.4873 2.4942 2.4886 2.505 1.0905 1.0951 1.4069 1.4446 1.0875 1.0882 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 16 7 7 7 11 11 18 10 10 10 33 33 34 9 8 8 10 3 8 8 8 20 20 21 14 14 14 25 25 26 29 29 29 30 30 30 31 31 32 9 9 9 35 35 41 9 9 28 36 36 36 38 38 39 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 12 12 3 13 13 4 14 14 5 15 15 6 7 7 5 23 23 8 16 17 16 17 17 11 18 42 18 42 42 33 34 36 34 36 36 11 10 19 19 24 20 21 22 21 22 22 25 26 27 26 27 27 30 31 32 31 32 36 32 36 36 35 41 42 41 42 42 28 37 37 38 39 40 39 40 40 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.6779 119.4106 119.9113 119.7436 121.6577 118.5979 119.8566 115.9627 124.1805 120.1402 120.9106 118.949 119.7502 119.5298 120.7123 119.8313 120.1963 119.971 112.8224 110.2853 110.1267 106.9603 109.3173 107.1254 106.2186 112.1075 111.9444 108.6937 112.2651 105.6719 106.325 112.2885 107.7402 109.5279 105.3301 115.0596 123.257 119.4021 122.1731 118.3635 117.7797 110.4828 108.8915 110.1061 109.4669 109.0882 108.7784 105.9721 111.1945 111.2246 109.3624 109.3597 109.642 98.6646 97.9176 97.9696 115.3009 117.233 86.1006 121.4921 78.2172 81.4062 109.6377 107.6445 111.4017 108.2691 107.841 111.9924 121.7626 115.6687 114.411 107.1465 109.7334 110.6473 109.0609 109.5755 110.5998 114.5286</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">30</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.7652</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 6 12 12 2 2 12 12 1 1 13 13 2 2 14 14 2 4 3 3 15 15 4 4 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 7 7 18 18 42 42 7 7 7 11 11 11 42 42 42 7 11 18 33 34 36 10 10 10 33 33 33 36 36 36 10 10 33 33 34 34 9 9 3 3 3 30 30 31 31 32 32 9 35 41 9 9 9 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 14 14 14 28 28 28 28 28 28 34 34 34 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 42 42 42 10 10 10 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 11 11 24 24 24 36 36 36 36 36 36 42 42 42 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 13 3 13 5 23 5 23 4 14 4 14 5 15 5 15 24 24 6 7 6 7 1 23 1 23 8 16 17 8 16 17 11 18 42 11 18 42 11 18 42 10 19 10 19 10 19 20 21 22 20 21 22 20 21 22 34 34 34 11 11 11 35 41 42 35 41 42 35 41 42 28 37 28 37 28 37 8 19 25 26 27 9 37 9 37 9 37 8 8 8 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.1575 -179.8367 179.703 0.0238 0.0806 179.638 -179.7792 -0.2218 0.0915 -179.764 179.7804 -0.0751 0.0504 -179.7555 179.8933 0.0875 -179.8047 0.3468 -0.1271 178.8701 179.6825 -1.3203 0.0621 -179.4962 -178.923 1.5187 -98.6434 20.8917 138.9137 80.3439 -160.121 -42.099 177.1053 58.5219 -60.0329 55.6666 -62.9168 178.5284 -59.9993 -178.5827 62.8625 105.7282 -71.3765 -133.4618 49.4335 -16.9312 165.9642 54.4502 -65.8041 175.0136 -62.6598 177.0859 57.9036 176.6519 56.3976 -62.7846 -74.5635 44.799 163.1302 -140.0125 -20.2445 107.4715 165.3986 -77.0355 46.108 -76.7163 40.8495 163.993 41.6754 159.2413 -77.6152 65.1363 -81.6719 -48.049 165.1427 -168.7657 44.4261 6.2467 -176.5383 179.724 60.9825 -61.5215 23.8905 171.0803 140.75 -72.0603 -94.4155 52.7743 -60.6262 179.0198 59.9975 174.9295 -66.7921 55.5257 25.67 143.9485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="41">1 2 3 4 5 6 7 8 9 11 18 24 34 37 12 13 15 16 17 20 21 22 23 25 26 27 33 35 38 39 40 41 10 14 19 36 42 29 30 31 32</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-311G**</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">28</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">4</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">1.9697250 0.9723750</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">67.92534700 -7.47854600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">1.9992100 0.9990420</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">56.60288000 -2.16177600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">0.5003610</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">2.57633600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.2308800</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-10.10925300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </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="C"
                                 id="a1"
                                 x3="-6.147908"
                                 y3="1.448478"
                                 z3="2.280875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-7.076766"
                                 y3="0.491607"
                                 z3="2.021862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-7.009551"
                                 y3="-0.26321"
                                 z3="0.840936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.980883"
                                 y3="-0.032731"
                                 z3="-0.079382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.022037"
                                 y3="0.949158"
                                 z3="0.188671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.107079"
                                 y3="1.693288"
                                 z3="1.371998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.880823"
                                 y3="1.208293"
                                 z3="-0.813416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.678173"
                                 y3="0.308927"
                                 z3="-0.468778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.041427"
                                 y3="0.926873"
                                 z3="0.23534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.183413"
                                 y3="0.720243"
                                 z3="-1.1647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.571018"
                                 y3="0.603191"
                                 z3="-1.496227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-6.210701"
                                 y3="2.018899"
                                 z3="3.183579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-7.864715"
                                 y3="0.312488"
                                 z3="2.723457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.992923"
                                 y3="-1.267711"
                                 z3="0.577028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.92847"
                                 y3="-0.60453"
                                 z3="-0.982595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.219937"
                                 y3="0.98645"
                                 z3="-1.803417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.584552"
                                 y3="2.235231"
                                 z3="-0.758724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.099668"
                                 y3="-1.17188"
                                 z3="-0.528782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.910507"
                                 y3="0.793731"
                                 z3="-2.693419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.451893"
                                 y3="-1.402706"
                                 z3="-1.512223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.8806"
                                 y3="-1.350018"
                                 z3="0.180674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.258958"
                                 y3="-1.791436"
                                 z3="-0.295617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.378754"
                                 y3="2.448215"
                                 z3="1.58339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.409594"
                                 y3="-2.314442"
                                 z3="-0.20539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.146312"
                                 y3="-3.065279"
                                 z3="-0.402646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.592331"
                                 y3="-2.748843"
                                 z3="0.331957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.054042"
                                 y3="-1.91269"
                                 z3="-1.131009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a28"
                                 x3="1.890842"
                                 y3="-1.26388"
                                 z3="0.063266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a29"
                                 x3="3.953534"
                                 y3="-2.399291"
                                 z3="-0.889214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a30"
                                 x3="2.553494"
                                 y3="0.906243"
                                 z3="-1.074943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a31"
                                 x3="2.704754"
                                 y3="-1.828894"
                                 z3="2.402938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a32"
                                 x3="0.383874"
                                 y3="-2.88729"
                                 z3="-1.18126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.908295"
                                 y3="1.544156"
                                 z3="0.350513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.192389"
                                 y3="1.582069"
                                 z3="0.883856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.975402"
                                 y3="1.831239"
                                 z3="1.901287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="0.2543"
                                 y3="-0.326904"
                                 z3="0.890372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.48672"
                                 y3="-0.102271"
                                 z3="2.284849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.648399"
                                 y3="-1.040318"
                                 z3="2.776395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.350483"
                                 y3="0.518486"
                                 z3="2.408147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.365115"
                                 y3="0.383216"
                                 z3="2.713365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.478759"
                                 y3="2.471015"
                                 z3="0.362451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.221644"
                                 y3="0.591528"
                                 z3="0.852843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHO3CHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.358480 0.000000 2.397025 1.403158 0.000000 2.791539 2.427163 1.399380 0.000000 2.427803 2.791390 2.417747 1.398336 0.000000 1.403323 2.397088 2.780164 2.418507 1.400437 0.000000 3.843436 4.332031 3.832902 2.547390 1.540680 2.552441 0.000000 4.571458 5.058091 4.561088 3.343090 2.517108 3.347311 1.540780 0.000000 6.539431 7.351857 7.176304 6.106399 5.063728 5.327898 4.069783 2.876433 0.000000 6.926580 7.597682 7.182334 5.946052 5.029542 5.623534 3.745989 2.622464 1.432955 0.000000 5.994075 6.534728 5.982527 4.675334 3.855918 4.681746 2.483461 1.538842 2.388111 1.431454 0.000000 1.069672 2.105298 3.366624 3.861207 3.395106 2.146120 4.696954 5.361200 6.998124 7.544682 6.740287 0.000000 2.105654 1.070132 2.146303 3.394688 3.861517 3.367136 5.402160 6.090205 8.311154 8.618957 7.582932 2.420602 0.000000 3.699305 2.453994 1.430276 2.450379 3.727130 4.210414 4.997329 5.641459 8.335691 8.244636 7.002823 4.557657 2.668450 0.000000 3.861766 3.398068 2.147208 1.070278 2.146493 3.390981 2.740038 3.415090 6.282375 5.898633 4.550801 4.931434 4.280746 2.670992 0.000000 4.540043 4.799907 4.041807 2.666825 2.147829 3.371928 1.069726 2.148798 4.724331 4.095406 2.694071 5.468018 5.850746 4.998318 2.474682 0.000000 4.053263 4.792437 4.531196 3.368613 2.148931 2.674279 1.070219 2.148543 3.980916 3.745364 2.694770 4.741857 5.843143 5.786931 3.688945 1.747728 0.000000 4.904307 5.009021 4.241344 3.130658 2.951109 3.981438 2.521199 1.540795 3.854235 3.533987 2.534482 5.800106 5.957020 5.017564 2.920609 2.745557 3.449115 0.000000 6.567181 7.001100 6.293572 4.907565 4.244080 5.249275 2.754709 2.402785 3.522130 2.307647 1.258899 7.384566 8.063916 7.207021 4.585421 2.482481 2.936562 3.156483 0.000000 5.457595 5.405357 4.415058 3.213355 3.299947 4.543517 2.736718 2.148745 4.547989 3.912882 2.749831 6.431870 6.352627 5.000415 2.655376 2.526410 3.717519 1.069812 2.931797 0.000000 4.169306 4.122746 3.377489 2.492802 2.566934 3.490733 2.744662 2.149353 4.535364 4.445808 3.458496 5.079017 5.010274 4.132199 2.470367 3.083966 3.718081 1.070008 4.091129 1.747130 0.000000 5.679726 5.813284 5.118141 4.122199 3.921733 4.799586 3.449193 2.148779 3.600401 3.372198 2.765676 6.499210 6.705655 5.823586 3.917397 3.719616 4.264471 1.070050 3.543157 1.747665 1.746833 0.000000 2.148457 3.361524 3.850215 3.389206 2.146212 1.070075 2.744088 3.417590 4.865154 5.304599 4.557580 2.470009 4.244173 5.280444 4.278452 3.692214 2.482260 4.382057 5.207750 5.027075 4.079503 5.098905 0.000000 4.683261 3.597963 2.337175 2.695052 4.062856 4.883813 5.023105 5.416436 8.137450 7.896030 6.653406 5.630302 3.960561 1.431117 2.391982 4.860401 5.969644 4.470514 6.789035 4.266436 3.678717 5.177908 5.921877 0.000000 5.618621 4.435493 3.269604 3.740312 5.121177 5.918636 6.051987 6.425743 9.131450 8.849783 7.608421 6.515863 4.610979 2.052934 3.363101 5.813354 7.002275 5.391612 7.682764 5.102242 4.634509 6.024539 6.966882 1.070242 0.000000 4.649011 3.686593 2.571285 2.814309 4.020145 4.797935 4.931843 5.031080 7.584654 7.439676 6.308088 5.568551 4.087784 2.053161 2.601314 4.913297 5.922610 3.927643 6.604711 3.882710 3.055009 4.482031 5.785795 1.070217 1.747749 0.000000 4.874370 3.965067 2.571251 2.406624 3.749770 4.801956 4.462143 4.952005 7.763743 7.357922 6.043723 5.897821 4.523883 2.053019 1.732115 4.109659 5.420443 4.067991 6.018455 3.657989 3.479632 4.868820 5.791599 1.069857 1.747005 1.747168 0.000000 8.769046 9.345364 8.990167 7.968696 7.259556 7.708989 6.339742 4.861346 2.872167 3.122047 4.231128 9.281594 10.233887 9.897109 7.916451 6.774223 6.549762 5.026347 5.126726 5.571916 5.773279 4.198565 7.443000 9.363437 10.208161 8.616353 9.047551 0.000000 11.264721 11.768568 11.302456 10.244466 9.640271 10.195930 8.625402 7.175706 5.256669 5.188614 6.316965 11.807613 12.652120 12.089176 10.044097 8.894078 8.849778 7.168271 6.916467 7.498112 7.976171 6.270319 9.951839 11.384002 12.127925 10.622087 11.020979 2.539897 0.000000 9.341838 10.124428 9.822935 8.643402 7.680314 8.080306 6.446710 5.300431 2.833328 2.744688 4.157033 9.807351 11.104930 10.894127 8.615955 6.812963 6.288228 6.047737 4.749676 6.448809 6.932882 5.571760 7.582907 10.506763 11.432883 9.949128 10.012706 2.538516 3.594602 0.000000 9.440640 10.060223 9.962878 9.210233 8.504343 8.630952 7.933427 6.464746 4.402958 5.250490 6.277002 9.741676 10.788972 10.866884 9.353793 8.577349 8.128259 6.535898 7.358780 7.308517 6.966683 5.649959 8.315131 10.456537 11.275884 9.569277 10.379301 2.540819 3.566941 4.427134 0.000000 8.570265 8.794208 8.101717 7.062066 6.768967 7.592851 5.924251 4.483254 4.083119 3.651901 4.013012 9.306499 9.670812 8.711220 6.715366 6.048802 6.493625 3.937438 4.593552 4.126334 4.733266 2.994966 7.667693 7.875190 8.567496 7.139778 7.501664 2.540719 3.614679 4.371435 4.399223 0.000000 7.316109 8.225720 8.136300 7.080406 5.962302 6.103310 4.939958 3.880694 1.070403 2.041207 3.231541 7.676701 9.171345 9.337537 7.289402 5.590099 4.679067 4.920750 4.215958 5.582564 5.598090 4.644905 5.503653 9.186136 10.188230 8.642313 8.805879 2.988808 5.134314 2.268378 4.337878 4.717951 0.000000 5.150406 6.091803 6.102972 5.144422 3.943356 3.946575 3.201268 2.378668 1.540181 2.440769 2.601222 5.537418 7.036754 7.379882 5.540335 4.091728 2.974413 3.635587 3.732836 4.444708 4.039564 3.729512 3.375274 7.417742 8.462267 6.944117 7.115616 4.275407 6.743555 4.280803 5.397222 5.169572 2.167664 0.000000 5.200520 6.247863 6.474721 5.696689 4.481782 4.167725 4.024816 3.291515 2.151092 3.355865 3.661415 5.393314 7.102478 7.784777 6.227570 4.996549 3.747870 4.408680 4.802308 5.314457 4.639082 4.426926 3.473402 7.938739 8.983648 7.415513 7.756396 4.601460 7.069561 4.708150 5.214574 5.797779 2.456752 1.069736 0.000000 6.787765 7.462893 7.264299 6.316998 5.473614 5.749568 4.728527 3.294081 1.430503 2.347643 3.145270 7.249678 8.347900 8.306624 6.466199 5.385183 4.901106 3.738594 4.334255 4.545952 4.318314 3.141320 5.444883 7.992889 8.929774 7.283816 7.746778 2.059198 4.598483 3.266406 3.247853 3.296062 2.054270 2.395231 2.681734 0.000000 6.813452 7.591322 7.635762 6.886531 5.987142 5.945411 5.512917 4.215222 2.336217 3.609016 4.362167 7.082550 8.373223 8.728073 7.216863 6.328653 5.594865 4.682175 5.597559 5.623305 5.005788 4.129265 5.538037 8.570109 9.514792 7.805837 8.474007 2.873382 5.231614 4.071469 2.813334 4.447564 2.574899 2.760288 2.454258 1.431449 0.000000 7.254615 7.911656 7.936883 7.288215 6.542796 6.524605 6.201359 4.839184 3.270354 4.395875 5.087459 7.521427 8.620093 8.919719 7.587827 6.984494 6.414372 4.998951 6.311149 5.944406 5.229295 4.295831 6.234211 8.685948 9.568370 7.830870 8.680809 2.992443 5.119318 4.717127 2.233812 4.375422 3.554146 3.721172 3.412973 2.054594 1.071303 0.000000 7.556914 8.436141 8.541509 7.761480 6.761699 6.644838 6.182303 4.954865 2.569338 3.893428 4.877139 7.747518 9.222892 9.687246 8.108111 6.998989 6.109899 5.593455 6.061006 6.490231 5.984746 5.066966 6.101494 9.570528 10.532476 8.835967 9.437812 2.994543 5.114869 3.705336 2.710031 5.041576 2.341237 3.149742 2.718450 2.054250 1.070808 1.748827 0.000000 5.895976 6.748051 6.933426 6.285642 5.327410 5.099194 5.047687 3.934691 2.569328 3.896920 4.384434 6.088303 7.499941 8.091537 6.751791 5.968657 5.084303 4.517480 5.638269 5.529314 4.666612 4.167700 4.652995 8.088336 9.063590 7.366080 8.049357 3.850362 6.274683 4.810729 3.796563 5.140554 2.924453 2.338533 1.768811 2.052133 1.070021 1.748609 1.747779 0.000000 5.150426 6.165176 6.188263 5.170404 3.860190 3.845615 2.957540 2.608479 2.170598 2.659946 2.636657 5.527608 7.142411 7.513884 5.573873 3.795916 2.397289 4.085625 3.512553 4.734277 4.516878 4.382950 3.146615 7.641849 8.700126 7.307289 7.247833 5.039163 7.402456 4.557815 6.336765 5.879105 2.560710 1.069624 1.740890 3.333249 3.765703 4.762498 4.000232 3.335552 0.000000 4.264878 4.994877 4.863617 3.923088 2.900211 3.131953 2.430986 1.426522 2.369654 2.870790 2.437536 4.835524 5.951580 6.069638 4.305804 3.347365 2.675150 2.406122 3.565623 3.329267 2.640748 2.645538 2.938385 6.039813 7.074615 5.525605 5.793000 4.580231 7.079025 5.159201 5.703564 4.798800 3.310039 1.428810 2.046762 2.641066 3.141215 3.821011 3.896717 2.636596 2.079624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18Br4O5Sn</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="C"
                                 id="a1"
                                 x3="6.369485"
                                 y3="-1.354099"
                                 z3="1.683302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="7.100097"
                                 y3="-0.218448"
                                 z3="1.535073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="6.831455"
                                 y3="0.667061"
                                 z3="0.480295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.805213"
                                 y3="0.383118"
                                 z3="-0.427709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.050031"
                                 y3="-0.783569"
                                 z3="-0.273165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.334477"
                                 y3="-1.655774"
                                 z3="0.784934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.913247"
                                 y3="-1.104533"
                                 z3="-1.262307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.595221"
                                 y3="-0.493998"
                                 z3="-0.748444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.072277"
                                 y3="-1.685185"
                                 z3="-0.048666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.173029"
                                 y3="-1.250422"
                                 z3="-1.410352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.496509"
                                 y3="-0.839509"
                                 z3="-1.768977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="6.58491"
                                 y3="-2.022527"
                                 z3="2.490144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="7.885536"
                                 y3="0.002019"
                                 z3="2.22765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="7.607052"
                                 y3="1.859637"
                                 z3="0.332308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.599719"
                                 y3="1.054838"
                                 z3="-1.235211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.148331"
                                 y3="-0.690741"
                                 z3="-2.22034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.804298"
                                 y3="-2.165722"
                                 z3="-1.348203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.747837"
                                 y3="1.032565"
                                 z3="-0.605743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="1.791357"
                                 y3="-0.798679"
                                 z3="-2.992179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.994638"
                                 y3="1.456575"
                                 z3="-1.556429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.527025"
                                 y3="1.249723"
                                 z3="0.094704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.827602"
                                 y3="1.451522"
                                 z3="-0.255531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.762905"
                                 y3="-2.551905"
                                 z3="0.908687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.804247"
                                 y3="2.881059"
                                 z3="-0.267943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.38563"
                                 y3="3.772779"
                                 z3="-0.378609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.957621"
                                 y3="3.082065"
                                 z3="0.355101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.469112"
                                 y3="2.552952"
                                 z3="-1.229516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a28"
                                 x3="-2.13755"
                                 y3="0.136927"
                                 z3="0.165613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a29"
                                 x3="-4.420046"
                                 y3="1.000243"
                                 z3="-0.538638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a30"
                                 x3="-2.479157"
                                 y3="-1.939504"
                                 z3="-1.254177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a31"
                                 x3="-2.895214"
                                 y3="0.217479"
                                 z3="2.589498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a32"
                                 x3="-1.014177"
                                 y3="2.162062"
                                 z3="-0.87943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.665237"
                                 y3="-2.459116"
                                 z3="0.004885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.438135"
                                 y3="-2.189106"
                                 z3="0.45398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.329497"
                                 y3="-2.611172"
                                 z3="1.43091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-0.316022"
                                 y3="-0.593057"
                                 z3="0.789678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.421421"
                                 y3="-1.045959"
                                 z3="2.143494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.714221"
                                 y3="-0.229493"
                                 z3="2.772255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.154789"
                                 y3="-1.823829"
                                 z3="2.204462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.526194"
                                 y3="-1.423487"
                                 z3="2.466671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.843135"
                                 y3="-2.931067"
                                 z3="-0.201432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="2.275273"
                                 y3="-1.033893"
                                 z3="0.532614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSn5BrBrBrBrHCHO3CHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9s28;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2075036 0.0531244 0.0526055</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="143">-485.33567 -485.33402 -485.33232 -485.30611 -63.32884 -63.32651 -63.32547 -63.29899 -57.15575 -57.15394 -57.15355 -57.15347 -57.15241 -57.15162 -57.15143 -57.15052 -57.15021 -57.12582 -57.12404 -57.12402 -19.76387 -19.71512 -19.65411 -19.64481 -19.64208 -10.71550 -10.70130 -10.63945 -10.61711 -10.61687 -10.60635 -10.56821 -10.55828 -10.54689 -10.54174 -10.54075 -10.53831 -10.53788 -10.53246 -9.01617 -9.01326 -9.01280 -8.98596 -6.84267 -6.83967 -6.83939 -6.83503 -6.83400 -6.83193 -6.83155 -6.83130 -6.83064 -6.81213 -6.80455 -6.80449 -2.87412 -2.87196 -2.87106 -2.87096 -2.87082 -2.86876 -2.86856 -2.86818 -2.86770 -2.86430 -2.86427 -2.86144 -2.86143 -2.86086 -2.86081 -2.84354 -2.84113 -2.84107 -2.83448 -2.83448 -1.30720 -1.24040 -1.18972 -1.16454 -1.15820 -0.96873 -0.93062 -0.90065 -0.88349 -0.87132 -0.85765 -0.85492 -0.84385 -0.84330 -0.82898 -0.80191 -0.78331 -0.77645 -0.74862 -0.70971 -0.68578 -0.67185 -0.66824 -0.65758 -0.61999 -0.61480 -0.59720 -0.58675 -0.57315 -0.56059 -0.55108 -0.54901 -0.54011 -0.53650 -0.52787 -0.52617 -0.51670 -0.51099 -0.49812 -0.49048 -0.48104 -0.47407 -0.46823 -0.46204 -0.45577 -0.44404 -0.44231 -0.43843 -0.43423 -0.43141 -0.42300 -0.41784 -0.41358 -0.39578 -0.38402 -0.37804 -0.37059 -0.37001 -0.36786 -0.36666 -0.36182 -0.36000 -0.34790 -0.34143 -0.32757 -0.32576 -0.31044 -0.28404</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.7094 -5.9497 6.0852</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.4832</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-253.7096 -188.3252 -211.2888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8108 -3.6870 -13.5262</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-35.9351 29.4494 6.4857 6.8108 -3.6870 -13.5262</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-522.2774 17.5379 69.8565 -77.0838 4.6966 3.9112 -128.7917 9.2925 15.1340 -34.7173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20656.0099 -2476.4623 -2466.3741 1.3163 -20.5528 81.1981 -23.1414 33.1347 -60.2994 -3229.1297 -3283.9223 -815.8817 -226.5179 -53.6082 -20.8903</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="C"
                                 id="a1"
                                 x3="-6.03108"
                                 y3="1.752457"
                                 z3="2.126202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-7.162774"
                                 y3="0.983808"
                                 z3="1.909651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-7.201088"
                                 y3="0.093526"
                                 z3="0.831563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.100006"
                                 y3="-0.016629"
                                 z3="-0.017437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.95829"
                                 y3="0.760409"
                                 z3="0.208149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.926456"
                                 y3="1.646009"
                                 z3="1.281842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.767044"
                                 y3="0.611828"
                                 z3="-0.702396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.666193"
                                 y3="-0.30691"
                                 z3="-0.10841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.085788"
                                 y3="0.968399"
                                 z3="0.184388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.408818"
                                 y3="0.262794"
                                 z3="-1.004072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.573431"
                                 y3="-0.410289"
                                 z3="-1.176073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-6.00906"
                                 y3="2.44425"
                                 z3="2.960551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-8.030888"
                                 y3="1.055607"
                                 z3="2.554109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-8.346851"
                                 y3="-0.616175"
                                 z3="0.688559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-6.112712"
                                 y3="-0.69761"
                                 z3="-0.85963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.070566"
                                 y3="0.17097"
                                 z3="-1.653819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.338344"
                                 y3="1.593131"
                                 z3="-0.924368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.187693"
                                 y3="-1.704657"
                                 z3="0.192778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.728756"
                                 y3="-1.026961"
                                 z3="-2.188181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.645309"
                                 y3="-2.140471"
                                 z3="-0.695079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.929352"
                                 y3="-1.640688"
                                 z3="0.98974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.36964"
                                 y3="-2.347018"
                                 z3="0.524697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.046902"
                                 y3="2.255679"
                                 z3="1.45513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.425812"
                                 y3="-1.534324"
                                 z3="-0.390586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-9.409427"
                                 y3="-1.99424"
                                 z3="-0.321024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.656905"
                                 y3="-2.30825"
                                 z3="-0.308508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-8.33175"
                                 y3="-1.023106"
                                 z3="-1.353248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a28"
                                 x3="3.199769"
                                 y3="-0.104606"
                                 z3="-0.094477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a29"
                                 x3="5.56304"
                                 y3="-0.568064"
                                 z3="-0.886585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a30"
                                 x3="2.764561"
                                 y3="1.964541"
                                 z3="-1.404302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a31"
                                 x3="3.710407"
                                 y3="0.250467"
                                 z3="2.32089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a32"
                                 x3="2.145498"
                                 y3="-2.208221"
                                 z3="-0.904764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.402004"
                                 y3="1.886149"
                                 z3="-0.128685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.312926"
                                 y3="1.302252"
                                 z3="1.005381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.011531"
                                 y3="1.602732"
                                 z3="2.009401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="0.911378"
                                 y3="0.228483"
                                 z3="0.86857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.433277"
                                 y3="-0.876075"
                                 z3="1.667505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.307759"
                                 y3="-1.396145"
                                 z3="2.051526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.15145"
                                 y3="-0.498486"
                                 z3="2.503996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.16132"
                                 y3="-1.559669"
                                 z3="1.061546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.810759"
                                 y3="2.152529"
                                 z3="0.527506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.167569"
                                 y3="0.191274"
                                 z3="1.126267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSnBrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.385080 0.000000 2.407708 1.398694 0.000000 2.780217 2.417441 1.394746 0.000000 2.411216 2.793701 2.421471 1.399355 0.000000 1.394442 2.415320 2.790502 2.414479 1.392162 0.000000 3.798401 4.300249 3.796620 2.511342 1.506729 2.520112 0.000000 4.533976 5.094876 4.648566 3.447261 2.548153 3.294766 1.552022 0.000000 6.303323 7.284264 7.198036 6.097691 4.876997 5.009554 3.803311 2.893205 0.000000 6.605115 7.390911 7.037978 5.782833 4.734427 5.248594 3.389767 2.494497 1.419389 0.000000 5.954253 6.534980 5.996245 4.689061 3.839775 4.638156 2.465975 1.531248 2.442277 1.356078 0.000000 1.084067 2.137367 3.388130 3.864274 3.393399 2.151113 4.669217 5.306804 6.705995 7.199979 6.703347 0.000000 2.160542 1.083561 2.140405 3.389815 3.877052 3.406573 5.383505 6.142102 8.291429 8.448974 7.600123 2.486225 0.000000 3.611099 2.335177 1.355323 2.430267 3.688920 4.143497 4.941395 5.744622 8.426757 8.163943 7.028404 4.471401 2.524870 0.000000 3.863248 3.405689 2.161155 1.083137 2.144449 3.389049 2.691005 3.549009 6.339509 5.785987 4.559360 4.947304 4.290313 2.719356 0.000000 4.542387 4.787565 3.997911 2.613727 2.145325 3.395054 1.091645 2.142176 4.460196 3.720080 2.608023 5.497088 5.845802 4.938922 2.357017 0.000000 4.072123 4.798875 4.500322 3.322744 2.144818 2.718871 1.093622 2.174334 3.492671 3.218427 2.681784 4.790587 5.865894 5.706813 3.598444 1.758064 0.000000 4.875921 5.096741 4.443967 3.372714 3.035094 3.928908 2.550115 1.521963 4.094766 3.609080 2.480924 5.730105 6.054047 5.295990 3.267636 2.776213 3.485127 0.000000 6.696943 7.096758 6.349863 4.984047 4.400793 5.423201 3.007957 2.392218 3.508545 2.192673 1.195312 7.541866 8.157406 7.227971 4.592667 2.684148 3.324587 2.873453 0.000000 5.367161 5.377574 4.468215 3.315938 3.309810 4.459482 2.755000 2.159813 4.807153 4.043023 2.741817 6.322232 6.324986 5.132488 2.863041 2.538264 3.753210 1.089787 2.672533 0.000000 4.149968 4.264884 3.706315 2.892008 2.726694 3.447015 2.821967 2.140203 4.714754 4.471319 3.428556 4.989589 5.151685 4.544737 3.012744 3.207873 3.804035 1.090550 3.913881 1.780190 0.000000 5.725089 5.998886 5.421559 4.431732 4.056773 4.801545 3.494748 2.156573 4.040270 3.604591 2.697682 6.491149 6.909855 6.224927 4.318274 3.738896 4.308474 1.091791 3.084313 1.777032 1.774223 0.000000 2.154189 3.396013 3.874613 3.398099 2.149749 1.084132 2.726808 3.304221 4.354572 4.822336 4.488728 2.480306 4.303496 5.227308 4.283410 3.743279 2.569637 4.244530 5.424319 4.910276 3.925822 4.986354 0.000000 4.782457 3.636942 2.375604 2.802143 4.200951 5.015677 5.138804 5.895708 8.726409 8.238822 6.988245 5.735840 3.941438 1.419079 2.504101 4.844786 5.995684 5.273255 6.952649 4.828389 4.704760 6.178627 6.078293 0.000000 5.607128 4.346508 3.250229 3.867218 5.261249 5.993131 6.226839 6.954386 9.796066 9.304393 8.040077 6.483165 4.412293 2.011812 3.583249 5.913368 7.077521 6.249626 7.963329 5.778093 5.645735 7.099176 7.069174 1.088054 0.000000 5.006043 4.000256 2.697418 2.785711 4.118996 5.061692 4.879859 5.380763 8.264454 7.721972 6.431453 5.999034 4.432830 2.081655 2.298354 4.562699 5.852352 4.537563 6.349632 4.033670 4.003217 5.352654 6.080460 1.094037 1.780475 0.000000 5.010330 4.005087 2.701604 2.788918 4.122999 5.065954 4.892152 5.844748 8.621270 8.034196 6.788358 6.002192 4.436102 2.082017 2.296461 4.435521 5.653559 5.414428 6.655573 4.862553 5.025147 6.389536 6.082544 1.094034 1.780443 1.788433 0.000000 9.674123 10.610536 10.443880 9.300510 8.209370 8.425820 7.029888 5.869466 3.467563 3.739551 4.903746 10.031570 11.596929 11.584442 9.362660 7.440783 6.805729 6.591080 5.433662 7.166628 7.372885 6.035735 7.777304 11.716906 12.752014 11.080128 11.636325 0.000000 12.201857 13.121494 12.896228 11.708380 10.661223 10.937721 9.406198 8.270069 5.951216 6.030524 7.144083 12.561369 14.116288 13.998874 11.676502 9.692326 9.160067 8.890006 7.421255 9.343598 9.735329 8.251292 10.286309 14.030954 15.050868 13.346512 13.910069 2.535208 0.000000 9.480123 10.511713 10.383349 9.188525 7.980749 8.152826 6.707039 6.027596 3.411851 3.623046 4.950766 9.811141 11.534163 11.597571 9.283840 7.070934 6.133004 7.172378 5.454672 7.644642 7.971047 6.976432 7.393047 11.768352 12.847234 11.316557 11.491595 2.487251 3.809673 0.000000 9.858521 10.905640 11.013784 10.088773 8.937003 8.810367 8.073607 6.846401 4.414881 5.293727 6.370581 9.984483 11.771180 12.198076 10.368618 8.737744 7.875236 7.478981 7.179696 8.301759 7.982127 6.851293 8.058925 12.562858 13.570132 11.944730 12.654439 2.494159 3.793434 4.208294 0.000000 9.577586 10.234936 9.781183 8.577807 7.779148 8.345590 6.553762 5.234648 4.031849 3.555321 4.139638 10.152978 11.232775 10.731388 8.395357 6.697842 6.672570 5.468190 4.248809 5.794998 6.388665 4.738048 7.990077 10.605240 11.571640 9.821031 10.553595 2.488623 3.790783 4.247907 4.347290 0.000000 6.818135 7.886375 7.870361 6.775624 5.487577 5.517223 4.397045 3.771440 1.085459 2.014700 3.205151 7.138389 8.888243 9.136301 7.046391 5.027102 3.835254 5.087549 4.155463 5.737178 5.696499 5.101826 4.736854 9.470933 10.552659 9.086878 9.286645 3.433913 5.764882 2.686078 4.429606 4.517293 0.000000 4.870307 5.927886 6.013458 5.069688 3.770656 3.640357 3.068531 2.379341 1.513722 2.436347 2.785570 5.213494 6.898580 7.297729 5.524098 3.994461 2.812625 3.635460 3.974542 4.492651 3.937870 3.829474 2.930174 7.783831 8.841919 7.416745 7.761076 4.853180 7.372688 4.782374 5.298179 5.285146 2.137295 0.000000 5.023139 6.183107 6.478859 5.711653 4.419380 3.982192 3.991063 3.296933 2.142440 3.352569 3.809886 5.156368 7.061688 7.776574 6.288478 4.982652 3.744483 4.355986 5.004936 5.316255 4.480308 4.432757 3.153892 8.400751 9.428348 8.051676 8.472782 5.007629 7.504937 5.103248 4.921621 5.743044 2.578724 1.090497 0.000000 7.218161 8.175959 8.113673 7.071393 5.930607 6.021668 4.950002 3.747019 1.417717 2.291480 3.280681 7.561645 9.137248 9.298423 7.292610 5.584399 4.810096 4.582151 4.229677 5.368457 5.190486 4.185276 5.388703 9.585201 10.624248 9.013102 9.588449 2.505023 5.035178 3.407951 3.153456 3.256576 2.000459 2.473707 2.624431 0.000000 6.993389 7.824180 7.740959 6.801579 5.820377 5.936024 5.047077 3.617256 2.423045 3.023817 3.511377 7.362081 8.726945 8.838356 7.019133 5.693162 5.199991 3.996597 4.423060 4.880098 4.480684 3.365416 5.470374 9.118799 10.103631 8.450255 9.272123 3.369454 5.738703 4.789570 3.526413 3.364949 3.295020 2.869275 2.889438 1.444620 0.000000 7.986102 8.799673 8.723985 7.814004 6.878381 6.979438 6.113074 4.652317 3.319525 3.877550 4.437405 8.313291 9.668196 9.781490 8.001635 6.716532 6.275188 4.874342 5.227985 5.712332 5.349254 4.093731 6.508756 10.036205 10.992943 9.314876 10.229945 3.138965 5.236948 5.035794 2.925167 3.178195 4.043163 3.904325 3.791325 2.048394 1.087503 0.000000 6.307100 7.190904 7.269450 6.478822 5.473704 5.375240 4.958454 3.631157 2.745295 3.598934 3.946229 6.571129 8.031392 8.394895 6.847647 5.752831 5.126874 4.001918 4.978323 5.013706 4.227309 3.500724 4.884679 8.827040 9.794292 8.216891 9.059297 4.258858 6.645019 5.463004 3.938071 4.451833 3.594970 2.614867 2.323678 2.081516 1.088209 1.771952 0.000000 6.823324 7.497261 7.234934 6.230022 5.396477 5.747297 4.563786 3.035225 2.676983 2.765755 2.884800 7.337142 8.426003 8.248165 6.312934 5.064634 4.896680 3.151938 3.647102 3.944774 3.769587 2.405162 5.459811 8.391136 9.360974 7.656450 8.536689 3.840639 6.127544 5.202042 4.455649 3.099743 3.688854 3.085440 3.409115 2.094136 1.089969 1.779043 1.790774 0.000000 4.530673 5.649806 5.778200 4.837340 3.456434 3.245483 2.777313 2.680484 2.120239 2.807537 3.086509 4.861126 6.633278 7.100153 5.343617 3.713688 2.180454 4.109242 4.182204 4.825985 4.369278 4.534123 2.423110 7.628545 8.698015 7.401007 7.493011 5.530543 7.985874 4.969987 6.108792 6.059662 2.323330 1.095068 1.771173 3.350866 3.937986 4.963958 3.699689 4.097103 0.000000 4.285309 5.117995 5.043086 4.100652 2.992487 3.122806 2.465602 1.421704 2.413477 2.763452 2.452682 4.816384 6.096255 6.247167 4.505336 3.369078 2.746092 2.346616 3.558401 3.307272 2.545310 2.616418 2.811016 6.666643 7.701664 6.199921 6.754246 5.512357 8.024368 5.820151 5.998436 5.337154 3.324186 1.406876 2.026959 3.089936 2.862966 3.931146 2.537448 2.663649 2.081429 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18Br4O5Sn</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="C"
                                 id="a1"
                                 x3="6.643211"
                                 y3="-2.358107"
                                 z3="-0.127261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="7.745401"
                                 y3="-1.610147"
                                 z3="0.252448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="7.697037"
                                 y3="-0.214449"
                                 z3="0.174793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.539825"
                                 y3="0.41586"
                                 z3="-0.282249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.428377"
                                 y3="-0.345011"
                                 z3="-0.66166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.482836"
                                 y3="-1.733925"
                                 z3="-0.583762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.17647"
                                 y3="0.351012"
                                 z3="-1.129118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.103457"
                                 y3="0.472855"
                                 z3="-0.014413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.569214"
                                 y3="-0.76169"
                                 z3="-0.66568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.800425"
                                 y3="0.606721"
                                 z3="-0.963435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.939972"
                                 y3="1.25922"
                                 z3="-0.624868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="6.688299"
                                 y3="-3.439694"
                                 z3="-0.069471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="8.655858"
                                 y3="-2.078643"
                                 z3="0.606968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="8.819142"
                                 y3="0.440513"
                                 z3="0.560548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.485091"
                                 y3="1.495298"
                                 z3="-0.352982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.408358"
                                 y3="1.36509"
                                 z3="-1.46012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.749552"
                                 y3="-0.177714"
                                 z3="-1.985973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.621624"
                                 y3="1.231576"
                                 z3="1.198937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.017137"
                                 y3="2.428067"
                                 z3="-0.862801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.011588"
                                 y3="2.204942"
                                 z3="0.902083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.41604"
                                 y3="0.649089"
                                 z3="1.666817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.817553"
                                 y3="1.374928"
                                 z3="1.923455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.626742"
                                 y3="-2.327216"
                                 z3="-0.884514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.810812"
                                 y3="1.858329"
                                 z3="0.501275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="9.789412"
                                 y3="2.17845"
                                 z3="0.853022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="8.036896"
                                 y3="2.276852"
                                 z3="1.151513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.660505"
                                 y3="2.21103"
                                 z3="-0.523381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a28"
                                 x3="-2.744358"
                                 y3="-0.02732"
                                 z3="0.044903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a29"
                                 x3="-5.162571"
                                 y3="0.725024"
                                 z3="-0.071304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a30"
                                 x3="-2.365097"
                                 y3="-0.445112"
                                 z3="-2.377498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a31"
                                 x3="-3.085957"
                                 y3="-2.067884"
                                 z3="1.437828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a32"
                                 x3="-1.780574"
                                 y3="2.056218"
                                 z3="1.005755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.076214"
                                 y3="-1.184144"
                                 z3="-1.535568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.853873"
                                 y3="-1.515616"
                                 z3="-0.396232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.625396"
                                 y3="-2.472884"
                                 z3="0.073471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-0.391452"
                                 y3="-0.820949"
                                 z3="0.375247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.121516"
                                 y3="-0.628234"
                                 z3="1.711903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.733401"
                                 y3="-0.609374"
                                 z3="2.383785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.767033"
                                 y3="-1.461808"
                                 z3="1.981459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.663104"
                                 y3="0.314949"
                                 z3="1.783457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.332007"
                                 y3="-1.712334"
                                 z3="-1.361562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="2.696862"
                                 y3="-0.799292"
                                 z3="0.472991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSnBrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2490057 0.0426476 0.0415317</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 50.</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= 621 621 621 621 621 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 50.</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= 591 591 591 591 591 MxSgAt= 42 MxSgA2= 42.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.03309761e+00 -2.34079361e+00 2.39411584e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">6 6 6 6 6 6 6 6 6 8 6 1 1 8 1 1 1 6 8 1 1 1 1 6 1 1 1 50 35 35 35 35 1 6 1 8 6 1 1 1 1 8</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024668996 0.013422138 -0.012378987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018328694 -0.023648370 -0.013368330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015752138 -0.017770425 -0.010785744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005285464 0.010411195 0.015604836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007406553 0.012019901 -0.002987310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009598075 -0.011841114 -0.004216662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014840313 -0.013285170 0.027194624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006017561 -0.001786479 0.005615656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053765973 0.035126945 -0.008258160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051496812 -0.010898235 0.023495361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012815299 0.016859009 -0.096012079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402122 0.005449563 0.008567981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008749084 -0.004136377 0.004697104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031810236 0.024502662 0.009989764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004966068 0.001793614 -0.005903272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002075975 -0.002385465 -0.013055491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004234958 0.014850710 -0.000337350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016892928 0.017823458 0.000240289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040563963 -0.018425286 0.091297881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004787671 -0.003566741 -0.013888187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007279034 -0.001179188 0.009940633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010776972 -0.009369432 0.003254240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007251096 0.006804319 0.001372320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010912864 0.009737584 0.005815762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012713154 -0.006163498 0.000386221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013018673 -0.007953661 0.007045479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000572244 -0.004003500 -0.014723518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044996256 -0.038178514 -0.033452990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009895606 -0.005159727 -0.004807656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032956285 -0.004048250 -0.008093340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025998174 -0.018068816 -0.003693538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002301500 0.006608310 0.005691726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002016919 0.005423800 0.002690419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002258472 -0.032260384 -0.011197523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003791051 0.006730094 0.008175197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014275897 0.009722781 0.002305668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023013522 0.008818262 0.024809484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011975023 -0.000633352 -0.000270310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009125600 0.010064207 0.002351977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008889104 -0.001461415 0.003438615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001127305 0.013776359 -0.011241838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004409949 0.006278488 0.004691047</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096012079</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019441559</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/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">-11220.5654080317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5654370425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029010866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5654385992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001556624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5654386592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5654387055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5654387069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5654387073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-11220.5654387073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-11220.5654387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120322424648e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.531746735571e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.619657736161e+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">NGot=  2147483648 LenX=  2146582133 LenY=  2146139243</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 /share/apps/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT149106.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  6 02:04:29 2022</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C C O C H H O H H H C O H H H H C H H H Sn Br Br Br Br H C H O C H H H H O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.148300 -0.117661 0.144832 -0.125834 -0.142390 -0.111118 -0.255136 -0.060679 0.070040 -0.340056 0.478854 0.153830 0.156414 -0.418560 0.182630 0.202276 0.194915 -0.318582 -0.355295 0.176906 0.181805 0.156986 0.145769 -0.223025 0.160316 0.156435 0.147913 1.215166 -0.419473 -0.299449 -0.337367 -0.333567 0.277472 -0.150881 0.213966 -0.497587 -0.270404 0.213008 0.218862 0.224694 0.228410 -0.376136</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="143">-485.35127 -485.34757 -485.34755 -485.32649 -63.34390 -63.34014 -63.34012 -63.31915 -57.17093 -57.16889 -57.16879 -57.16721 -57.16720 -57.16517 -57.16513 -57.16497 -57.16495 -57.14605 -57.14418 -57.14416 -19.69302 -19.68560 -19.64812 -19.64800 -19.62262 -10.68893 -10.67796 -10.62578 -10.60737 -10.60423 -10.59991 -10.57913 -10.55478 -10.54858 -10.54299 -10.53857 -10.53601 -10.53401 -10.53114 -9.03082 -9.02701 -9.02699 -9.00597 -6.85765 -6.85400 -6.85393 -6.84906 -6.84881 -6.84544 -6.84530 -6.84472 -6.84468 -6.83230 -6.82443 -6.82436 -2.88900 -2.88631 -2.88607 -2.88533 -2.88528 -2.88274 -2.88271 -2.88214 -2.88210 -2.87860 -2.87859 -2.87471 -2.87469 -2.87458 -2.87457 -2.86369 -2.86119 -2.86112 -2.85427 -2.85427 -1.26918 -1.21306 -1.19136 -1.18916 -1.15798 -0.96681 -0.92424 -0.89290 -0.88569 -0.86954 -0.86814 -0.85773 -0.84684 -0.84534 -0.81470 -0.79975 -0.77904 -0.76330 -0.73396 -0.68343 -0.67355 -0.65447 -0.65126 -0.61901 -0.60358 -0.59169 -0.58803 -0.57356 -0.55976 -0.55748 -0.55265 -0.54922 -0.54446 -0.52885 -0.52496 -0.51054 -0.50204 -0.49148 -0.48486 -0.47531 -0.46778 -0.46531 -0.45180 -0.45129 -0.44708 -0.44654 -0.44244 -0.43399 -0.42742 -0.42477 -0.41582 -0.41206 -0.40211 -0.39423 -0.38833 -0.38634 -0.38095 -0.37950 -0.37713 -0.37632 -0.36893 -0.36789 -0.36373 -0.35023 -0.34861 -0.33547 -0.30504 -0.27644</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C C O C H H O H H H C O H H H H C H H H Sn Br Br Br Br H C H O C H H H H O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.150122 -0.152386 0.173503 -0.147208 -0.107983 -0.125446 -0.303297 -0.091592 0.182918 -0.313003 0.483567 0.152212 0.156079 -0.382691 0.176845 0.197757 0.202992 -0.330286 -0.361219 0.166310 0.171983 0.166333 0.153632 -0.228681 0.166202 0.153408 0.154251 1.154378 -0.387938 -0.291833 -0.297711 -0.285643 0.217992 -0.171195 0.215253 -0.485363 -0.213556 0.166499 0.195546 0.185471 0.201117 -0.367097</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">3.06917126e+00 -1.31217984e+00 3.82093354e-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">7.8011 -3.3352 0.9712</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5395</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-225.4189 -203.0074 -204.1188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7699 -0.8764 6.7797</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.5706 7.8410 6.7296 12.7699 -0.8764 6.7797</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-374.1506 -27.5829 10.9047 -99.5972 129.2619 10.1367 -184.8799 1.0427 10.6522 12.3953</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23807.4593 -2406.4954 -1648.8680 1282.3026 163.4900 -5.4741 21.2697 4.3816 -2.1480 -3766.5599 -4331.6887 -691.2927 32.9255 50.2679 53.9298</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="491">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="143">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="143">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-11220.5654387</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.531E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.958E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.5917975,10.212234,-0.6204365,6.3293624,8.1043206,0.2714538</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18Br4O5Sn1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.9700127 0.6581816 1.425989</array>
               </module>
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                        x3="-4.07056554"
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                        z3="-1.65381905"/>
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                        id="a17"
                        x3="-3.33834406"
                        y3="1.5931308"
                        z3="-0.9243677"/>
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                        id="a18"
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                        z3="0.19277831"/>
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                        id="a19"
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                        z3="-2.18818057"/>
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                        id="a20"
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                        y3="-2.14047102"
                        z3="-0.69507854"/>
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                        id="a21"
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                        id="a23"
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                        id="a25"
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                        id="a26"
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                        id="a27"
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                        id="a29"
                        x3="5.56304034"
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                        z3="-0.88658463"/>
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                        id="a30"
                        x3="2.76456099"
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                        z3="-1.404302"/>
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                        id="a31"
                        x3="3.71040731"
                        y3="0.25046652"
                        z3="2.32089046"/>
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                        x3="2.14549837"
                        y3="-2.20822091"
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                        id="a33"
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                        z3="-0.12868513"/>
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                        id="a39"
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                        id="a42"
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               <bondArray/>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSnBrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C4-71</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">YHASHIM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18Br4O5Sn)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</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">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RM062X/GenECP</scalar>
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               <parameter dictRef="g:keyword">
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            </parameterList>
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                      id="mol.l202.orient"
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                        id="a20"
                        x3="-3.645309"
                        y3="-2.140471"
                        z3="-0.695079">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.929352"
                        y3="-1.640688"
                        z3="0.98974">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.36964"
                        y3="-2.347018"
                        z3="0.524697">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.046902"
                        y3="2.255679"
                        z3="1.45513">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.425812"
                        y3="-1.534324"
                        z3="-0.390586">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-9.409427"
                        y3="-1.99424"
                        z3="-0.321024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.656905"
                        y3="-2.30825"
                        z3="-0.308508">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-8.33175"
                        y3="-1.023106"
                        z3="-1.353248">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Sn"
                        id="a28"
                        x3="3.199769"
                        y3="-0.104606"
                        z3="-0.094477">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a29"
                        x3="5.56304"
                        y3="-0.568064"
                        z3="-0.886585">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a30"
                        x3="2.764561"
                        y3="1.964541"
                        z3="-1.404302">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a31"
                        x3="3.710407"
                        y3="0.250467"
                        z3="2.32089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a32"
                        x3="2.145498"
                        y3="-2.208221"
                        z3="-0.904764">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="0.402004"
                        y3="1.886149"
                        z3="-0.128685">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.312926"
                        y3="1.302252"
                        z3="1.005381">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.011531"
                        y3="1.602732"
                        z3="2.009401">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a36"
                        x3="0.911378"
                        y3="0.228483"
                        z3="0.86857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a37"
                        x3="0.433277"
                        y3="-0.876075"
                        z3="1.667505">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="1.307759"
                        y3="-1.396145"
                        z3="2.051526">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.15145"
                        y3="-0.498486"
                        z3="2.503996">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.16132"
                        y3="-1.559669"
                        z3="1.061546">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.810759"
                        y3="2.152529"
                        z3="0.527506">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a42"
                        x3="-2.167569"
                        y3="0.191274"
                        z3="1.126267">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C14H18Br4O5Sn"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">686.4728000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSnBrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">12 12 12 12 12 12 12 12 12 16 12 1 1 16 1 1 1 12 16 1 1 1 1 12 1 1 1 118 79 79 79 79 1 12 1 16 12 1 1 1 1 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 0 1 1 1 1 0 1 1 1 0 3 3 3 3 1 0 1 0 0 1 1 1 1 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5500.0000000 24.5000000 24.5000000 24.5000000 24.5000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /share/apps/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "YH_P05_J047_IM_SM_SnBr4.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 11 14 18 18 18 24 24 24 28 28 28 28 28 34 34 34 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 6 12 3 13 4 14 5 15 6 7 23 8 16 17 11 18 42 10 33 34 36 11 19 24 20 21 22 25 26 27 29 30 31 32 36 35 41 42 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3851 1.3944 1.0841 1.3987 1.0836 1.3947 1.3553 1.3994 1.0831 1.3922 1.5067 1.0841 1.552 1.0916 1.0936 1.5312 1.522 1.4217 1.4194 1.0855 1.5137 1.4177 1.3561 1.1953 1.4191 1.0898 1.0905 1.0918 1.0881 1.094 1.094 2.5352 2.4873 2.4942 2.4886 2.505 1.0905 1.0951 1.4069 1.4446 1.0875 1.0882 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 16 7 7 7 11 11 18 10 10 10 33 33 34 9 8 8 10 3 8 8 8 20 20 21 14 14 14 25 25 26 29 29 29 30 30 30 31 31 32 9 9 9 35 35 41 9 9 28 36 36 36 38 38 39 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 12 12 3 13 13 4 14 14 5 15 15 6 7 7 5 23 23 8 16 17 16 17 17 11 18 42 18 42 42 33 34 36 34 36 36 11 10 19 19 24 20 21 22 21 22 22 25 26 27 26 27 27 30 31 32 31 32 36 32 36 36 35 41 42 41 42 42 28 37 37 38 39 40 39 40 40 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.6779 119.4106 119.9113 119.7436 121.6577 118.5979 119.8566 115.9627 124.1805 120.1402 120.9106 118.949 119.7502 119.5298 120.7123 119.8313 120.1963 119.971 112.8224 110.2853 110.1267 106.9603 109.3173 107.1254 106.2186 112.1075 111.9444 108.6937 112.2651 105.6719 106.325 112.2885 107.7402 109.5279 105.3301 115.0596 123.257 119.4021 122.1731 118.3635 117.7797 110.4828 108.8915 110.1061 109.4669 109.0882 108.7784 105.9721 111.1945 111.2246 109.3624 109.3597 109.642 98.6646 97.9176 97.9696 115.3009 117.233 86.1006 121.4921 78.2172 81.4062 109.6377 107.6445 111.4017 108.2691 107.841 111.9924 121.7626 115.6687 114.411 107.1465 109.7334 110.6473 109.0609 109.5755 110.5998 114.5286</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.7652</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9168</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">6 6 12 12 2 2 12 12 1 1 13 13 2 2 14 14 2 4 3 3 15 15 4 4 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 7 7 18 18 42 42 7 7 7 11 11 11 42 42 42 7 11 18 33 34 36 10 10 10 33 33 33 36 36 36 10 10 33 33 34 34 9 9 3 3 3 30 30 31 31 32 32 9 35 41 9 9 9 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 14 14 14 28 28 28 28 28 28 34 34 34 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 42 42 42 10 10 10 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 11 11 24 24 24 36 36 36 36 36 36 42 42 42 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">3 13 3 13 5 23 5 23 4 14 4 14 5 15 5 15 24 24 6 7 6 7 1 23 1 23 8 16 17 8 16 17 11 18 42 11 18 42 11 18 42 10 19 10 19 10 19 20 21 22 20 21 22 20 21 22 34 34 34 11 11 11 35 41 42 35 41 42 35 41 42 28 37 28 37 28 37 8 19 25 26 27 9 37 9 37 9 37 8 8 8 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-0.1575 -179.8367 179.703 0.0238 0.0806 179.638 -179.7792 -0.2218 0.0915 -179.764 179.7804 -0.0751 0.0504 -179.7555 179.8933 0.0875 -179.8047 0.3468 -0.1271 178.8701 179.6825 -1.3203 0.0621 -179.4962 -178.923 1.5187 -98.6434 20.8917 138.9137 80.3439 -160.121 -42.099 177.1053 58.5219 -60.0329 55.6666 -62.9168 178.5284 -59.9993 -178.5827 62.8625 105.7282 -71.3765 -133.4618 49.4335 -16.9312 165.9642 54.4502 -65.8041 175.0136 -62.6598 177.0859 57.9036 176.6519 56.3976 -62.7846 -74.5635 44.799 163.1302 -140.0125 -20.2445 107.4715 165.3986 -77.0355 46.108 -76.7163 40.8495 163.993 41.6754 159.2413 -77.6152 65.1363 -81.6719 -48.049 165.1427 -168.7657 44.4261 6.2467 -176.5383 179.724 60.9825 -61.5215 23.8905 171.0803 140.75 -72.0603 -94.4155 52.7743 -60.6262 179.0198 59.9975 174.9295 -66.7921 55.5257 25.67 143.9485 -93.7338</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00225 0.00271 0.00320 0.00411 0.00451 0.00579 0.00668 0.00760 0.01090 0.01401 0.01464 0.01518 0.01587 0.01694 0.01795 0.01970 0.02173 0.02334 0.02402 0.02482 0.02901 0.02968 0.03320 0.03692 0.03817 0.04280 0.04386 0.04463 0.04578 0.04816 0.05029 0.05689 0.05840 0.06216 0.06280 0.06434 0.06775 0.07175 0.07459 0.07829 0.08147 0.08606 0.08713 0.08940 0.09292 0.10044 0.10398 0.10468 0.10779 0.11537 0.11785 0.12243 0.12361 0.12489 0.12584 0.12799 0.12864 0.13267 0.13345 0.13460 0.14522 0.15226 0.17066 0.17865 0.18025 0.18721 0.18788 0.18914 0.18967 0.19209 0.19356 0.19640 0.20694 0.21673 0.22262 0.22475 0.23055 0.23676 0.23702 0.25835 0.27240 0.28217 0.28342 0.28734 0.29811 0.31286 0.32614 0.33360 0.33527 0.33677 0.33722 0.34025 0.34549 0.34585 0.34750 0.35041 0.35163 0.35262 0.35339 0.35436 0.35705 0.35846 0.36270 0.36300 0.36500 0.36532 0.36753 0.37193 0.37400 0.38158 0.38476 0.40536 0.40618 0.43203 0.47390 0.48480 0.50899 0.51360 0.59244 0.94675</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 62.74 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00021481 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.61742 2.63511 2.04859 2.64315 2.04763 2.63569 2.56119 2.64440 2.04683 2.63081 2.84731 2.04871 2.93290 2.06291 2.06665 2.89364 2.87609 2.68663 2.68226 2.05122 2.86052 2.67910 2.56262 2.25881 2.68167 2.05940 2.06084 2.06319 2.05612 2.06743 2.06742 4.79085 4.70022 4.71328 4.70282 4.73381 2.06074 2.06938 2.65861 2.72994 2.05508 2.05642 2.05974 2.10623 2.08411 2.09285 2.08992 2.12333 2.06992 2.09189 2.02393 2.16736 2.09684 2.11029 2.07605 2.09004 2.08619 2.10683 2.09145 2.09782 2.09389 1.96912 1.92484 1.92207 1.86681 1.90795 1.86969 1.85386 1.95664 1.95380 1.89706 1.95940 1.84432 1.85572 1.95980 1.88042 1.91162 1.83836 2.00817 2.15124 2.08396 2.13232 2.06583 2.05564 1.92829 1.90052 1.92171 1.91056 1.90395 1.89854 1.84956 1.94071 1.94124 1.90873 1.90869 1.91361 1.72202 1.70898 1.70989 2.01238 2.04610 1.50274 2.12044 1.36515 1.42081 1.91354 1.87875 1.94433 1.88965 1.88218 1.95464 2.12516 2.01880 1.99685 1.87006 1.91521 1.93116 1.90347 1.91245 1.93033 1.99890 3.22476 3.17505 -0.00275 -3.13874 3.13641 0.00042 0.00141 3.13527 -3.13774 -0.00387 0.00160 -3.13747 3.13776 -0.00131 0.00088 -3.13732 3.13973 0.00153 -3.13818 0.00605 -0.00222 3.12187 3.13605 -0.02304 0.00108 -3.13280 -3.12279 0.02651 -1.72165 0.36463 2.42450 1.40227 -2.79464 -0.73477 3.09107 1.02140 -1.04777 0.97157 -1.09811 3.11591 -1.04719 -3.11686 1.09716 1.84531 -1.24575 -2.32935 0.86278 -0.29550 2.89662 0.95033 -1.14850 3.05456 -1.09362 3.09073 1.01061 3.08316 0.98432 -1.09580 -1.30138 0.78189 2.84716 -2.44368 -0.35333 1.87573 2.88675 -1.34452 0.80474 -1.33895 0.71296 2.86222 0.72737 2.77929 -1.35464 1.13684 -1.42544 -0.83861 2.88228 -2.94552 0.77538 0.10903 -3.08117 3.13678 1.06435 -1.07375 0.41697 2.98592 2.45655 -1.25769 -1.64786 0.92109 -1.05813 3.12448 1.04715 3.05309 -1.16574 0.96911 0.44803 2.51237 -1.63596</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="220">2.61743 2.63511 2.04859 2.64314 2.04763 2.63569 2.56119 2.64440 2.04683 2.63081 2.84731 2.04871 2.93289 2.06291 2.06664 2.89363 2.87609 2.68665 2.68228 2.05122 2.86053 2.67907 2.56260 2.25882 2.68167 2.05940 2.06084 2.06318 2.05612 2.06743 2.06743 4.79083 4.70021 4.71326 4.70282 4.73393 2.06074 2.06938 2.65860 2.72995 2.05508 2.05642 2.05975 2.10622 2.08411 2.09285 2.08992 2.12332 2.06993 2.09189 2.02393 2.16736 2.09684 2.11029 2.07605 2.09004 2.08618 2.10683 2.09145 2.09783 2.09388 1.96912 1.92483 1.92208 1.86682 1.90794 1.86969 1.85387 1.95666 1.95379 1.89705 1.95940 1.84431 1.85572 1.95982 1.88042 1.91160 1.83837 2.00817 2.15124 2.08397 2.13230 2.06584 2.05565 1.92830 1.90050 1.92171 1.91056 1.90395 1.89855 1.84956 1.94071 1.94123 1.90874 1.90869 1.91361 1.72200 1.70901 1.70997 2.01259 2.04606 1.50270 2.12023 1.36512 1.42077 1.91350 1.87876 1.94436 1.88966 1.88218 1.95464 2.12520 2.01877 1.99691 1.87007 1.91520 1.93116 1.90347 1.91246 1.93032 1.99890 3.22470 3.17506 -0.00275 -3.13873 3.13640 0.00042 0.00140 3.13527 -3.13774 -0.00387 0.00161 -3.13749 3.13776 -0.00134 0.00086 -3.13736 3.13974 0.00153 -3.13839 0.00582 -0.00221 3.12188 3.13608 -0.02302 0.00109 -3.13280 -3.12279 0.02651 -1.72166 0.36463 2.42449 1.40225 -2.79464 -0.73478 3.09103 1.02135 -1.04781 0.97153 -1.09815 3.11588 -1.04723 -3.11690 1.09712 1.84533 -1.24576 -2.32930 0.86279 -0.29547 2.89662 0.95032 -1.14852 3.05454 -1.09365 3.09070 1.01058 3.08313 0.98429 -1.09583 -1.30140 0.78187 2.84713 -2.44353 -0.35320 1.87587 2.88664 -1.34464 0.80464 -1.33906 0.71283 2.86212 0.72726 2.77916 -1.35474 1.13707 -1.42536 -0.83838 2.88237 -2.94527 0.77548 0.10893 -3.08124 3.13693 1.06450 -1.07360 0.41686 2.98592 2.45667 -1.25745 -1.64794 0.92112 -1.05807 3.12457 1.04724 3.05298 -1.16585 0.96897 0.44778 2.51213 -1.63623</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">0.000008 0.000002 0.001548 0.000215</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.292888e-09</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="43">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 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 11 14 18 18 18 24 24 24 28 28 28 28 28 34 34 34 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 6 12 3 13 4 14 5 15 6 7 23 8 16 17 11 18 42 10 33 34 36 11 19 24 20 21 22 25 26 27 29 30 31 32 36 35 41 42 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3851 1.3944 1.0841 1.3987 1.0836 1.3947 1.3553 1.3994 1.0831 1.3922 1.5067 1.0841 1.552 1.0916 1.0936 1.5312 1.522 1.4217 1.4194 1.0855 1.5137 1.4177 1.3561 1.1953 1.4191 1.0898 1.0905 1.0918 1.0881 1.094 1.094 2.5352 2.4873 2.4942 2.4886 2.505 1.0905 1.0951 1.4069 1.4446 1.0875 1.0882 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 16 7 7 7 11 11 18 10 10 10 33 33 34 9 8 8 10 3 8 8 8 20 20 21 14 14 14 25 25 26 29 29 29 30 30 30 31 31 32 9 9 9 35 35 41 9 9 28 36 36 36 38 38 39 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 11 11 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 12 12 3 13 13 4 14 14 5 15 15 6 7 7 5 23 23 8 16 17 16 17 17 11 18 42 18 42 42 33 34 36 34 36 36 11 10 19 19 24 20 21 22 21 22 22 25 26 27 26 27 27 30 31 32 31 32 36 32 36 36 35 41 42 41 42 42 28 37 37 38 39 40 39 40 40 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.6779 119.4106 119.9113 119.7436 121.6577 118.5979 119.8566 115.9627 124.1805 120.1402 120.9106 118.949 119.7502 119.5298 120.7123 119.8313 120.1963 119.971 112.8224 110.2853 110.1267 106.9603 109.3173 107.1254 106.2186 112.1075 111.9444 108.6937 112.2651 105.6719 106.325 112.2885 107.7402 109.5279 105.3301 115.0596 123.257 119.4021 122.1731 118.3635 117.7797 110.4828 108.8915 110.1061 109.4669 109.0882 108.7784 105.9721 111.1945 111.2246 109.3624 109.3597 109.642 98.6646 97.9176 97.9696 115.3009 117.233 86.1006 121.4921 78.2172 81.4062 109.6377 107.6445 111.4017 108.2691 107.841 111.9924 121.7626 115.6687 114.411 107.1465 109.7334 110.6473 109.0609 109.5755 110.5998 114.5286</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">30</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.7652</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 6 12 12 2 2 12 12 1 1 13 13 2 2 14 14 2 4 3 3 15 15 4 4 7 7 4 4 4 6 6 6 5 5 5 16 16 16 17 17 17 7 7 18 18 42 42 7 7 7 11 11 11 42 42 42 7 11 18 33 34 36 10 10 10 33 33 33 36 36 36 10 10 33 33 34 34 9 9 3 3 3 30 30 31 31 32 32 9 35 41 9 9 9 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 14 14 14 28 28 28 28 28 28 34 34 34 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 42 42 42 10 10 10 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 11 11 24 24 24 36 36 36 36 36 36 42 42 42 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 13 3 13 5 23 5 23 4 14 4 14 5 15 5 15 24 24 6 7 6 7 1 23 1 23 8 16 17 8 16 17 11 18 42 11 18 42 11 18 42 10 19 10 19 10 19 20 21 22 20 21 22 20 21 22 34 34 34 11 11 11 35 41 42 35 41 42 35 41 42 28 37 28 37 28 37 8 19 25 26 27 9 37 9 37 9 37 8 8 8 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.1575 -179.8367 179.703 0.0238 0.0806 179.638 -179.7792 -0.2218 0.0915 -179.764 179.7804 -0.0751 0.0504 -179.7555 179.8933 0.0875 -179.8047 0.3468 -0.1271 178.8701 179.6825 -1.3203 0.0621 -179.4962 -178.923 1.5187 -98.6434 20.8917 138.9137 80.3439 -160.121 -42.099 177.1053 58.5219 -60.0329 55.6666 -62.9168 178.5284 -59.9993 -178.5827 62.8625 105.7282 -71.3765 -133.4618 49.4335 -16.9312 165.9642 54.4502 -65.8041 175.0136 -62.6598 177.0859 57.9036 176.6519 56.3976 -62.7846 -74.5635 44.799 163.1302 -140.0125 -20.2445 107.4715 165.3986 -77.0355 46.108 -76.7163 40.8495 163.993 41.6754 159.2413 -77.6152 65.1363 -81.6719 -48.049 165.1427 -168.7657 44.4261 6.2467 -176.5383 179.724 60.9825 -61.5215 23.8905 171.0803 140.75 -72.0603 -94.4155 52.7743 -60.6262 179.0198 59.9975 174.9295 -66.7921 55.5257 25.67 143.9485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.385080 0.000000 2.407708 1.398694 0.000000 2.780217 2.417441 1.394746 0.000000 2.411216 2.793701 2.421471 1.399355 0.000000 1.394442 2.415320 2.790502 2.414479 1.392162 0.000000 3.798401 4.300249 3.796620 2.511342 1.506729 2.520112 0.000000 4.533976 5.094876 4.648566 3.447261 2.548153 3.294766 1.552022 0.000000 6.303323 7.284264 7.198036 6.097691 4.876997 5.009554 3.803311 2.893205 0.000000 6.605115 7.390911 7.037978 5.782833 4.734427 5.248594 3.389767 2.494497 1.419389 0.000000 5.954253 6.534980 5.996245 4.689061 3.839775 4.638156 2.465975 1.531248 2.442277 1.356078 0.000000 1.084067 2.137367 3.388130 3.864274 3.393399 2.151113 4.669217 5.306804 6.705995 7.199979 6.703347 0.000000 2.160542 1.083561 2.140405 3.389815 3.877052 3.406573 5.383505 6.142102 8.291429 8.448974 7.600123 2.486225 0.000000 3.611099 2.335177 1.355323 2.430267 3.688920 4.143497 4.941395 5.744622 8.426757 8.163943 7.028404 4.471401 2.524870 0.000000 3.863248 3.405689 2.161155 1.083137 2.144449 3.389049 2.691005 3.549009 6.339509 5.785987 4.559360 4.947304 4.290313 2.719356 0.000000 4.542387 4.787565 3.997911 2.613727 2.145325 3.395054 1.091645 2.142176 4.460196 3.720080 2.608023 5.497088 5.845802 4.938922 2.357017 0.000000 4.072123 4.798875 4.500322 3.322744 2.144818 2.718871 1.093622 2.174334 3.492671 3.218427 2.681784 4.790587 5.865894 5.706813 3.598444 1.758064 0.000000 4.875921 5.096741 4.443967 3.372714 3.035094 3.928908 2.550115 1.521963 4.094766 3.609080 2.480924 5.730105 6.054047 5.295990 3.267636 2.776213 3.485127 0.000000 6.696943 7.096758 6.349863 4.984047 4.400793 5.423201 3.007957 2.392218 3.508545 2.192673 1.195312 7.541866 8.157406 7.227971 4.592667 2.684148 3.324587 2.873453 0.000000 5.367161 5.377574 4.468215 3.315938 3.309810 4.459482 2.755000 2.159813 4.807153 4.043023 2.741817 6.322232 6.324986 5.132488 2.863041 2.538264 3.753210 1.089787 2.672533 0.000000 4.149968 4.264884 3.706315 2.892008 2.726694 3.447015 2.821967 2.140203 4.714754 4.471319 3.428556 4.989589 5.151685 4.544737 3.012744 3.207873 3.804035 1.090550 3.913881 1.780190 0.000000 5.725089 5.998886 5.421559 4.431732 4.056773 4.801545 3.494748 2.156573 4.040270 3.604591 2.697682 6.491149 6.909855 6.224927 4.318274 3.738896 4.308474 1.091791 3.084313 1.777032 1.774223 0.000000 2.154189 3.396013 3.874613 3.398099 2.149749 1.084132 2.726808 3.304221 4.354572 4.822336 4.488728 2.480306 4.303496 5.227308 4.283410 3.743279 2.569637 4.244530 5.424319 4.910276 3.925822 4.986354 0.000000 4.782457 3.636942 2.375604 2.802143 4.200951 5.015677 5.138804 5.895708 8.726409 8.238822 6.988245 5.735840 3.941438 1.419079 2.504101 4.844786 5.995684 5.273255 6.952649 4.828389 4.704760 6.178627 6.078293 0.000000 5.607128 4.346508 3.250229 3.867218 5.261249 5.993131 6.226839 6.954386 9.796066 9.304393 8.040077 6.483165 4.412293 2.011812 3.583249 5.913368 7.077521 6.249626 7.963329 5.778093 5.645735 7.099176 7.069174 1.088054 0.000000 5.006043 4.000256 2.697418 2.785711 4.118996 5.061692 4.879859 5.380763 8.264454 7.721972 6.431453 5.999034 4.432830 2.081655 2.298354 4.562699 5.852352 4.537563 6.349632 4.033670 4.003217 5.352654 6.080460 1.094037 1.780475 0.000000 5.010330 4.005087 2.701604 2.788918 4.122999 5.065954 4.892152 5.844748 8.621270 8.034196 6.788358 6.002192 4.436102 2.082017 2.296461 4.435521 5.653559 5.414428 6.655573 4.862553 5.025147 6.389536 6.082544 1.094034 1.780443 1.788433 0.000000 9.674123 10.610536 10.443880 9.300510 8.209370 8.425820 7.029888 5.869466 3.467563 3.739551 4.903746 10.031570 11.596929 11.584442 9.362660 7.440783 6.805729 6.591080 5.433662 7.166628 7.372885 6.035735 7.777304 11.716906 12.752014 11.080128 11.636325 0.000000 12.201857 13.121494 12.896228 11.708380 10.661223 10.937721 9.406198 8.270069 5.951216 6.030524 7.144083 12.561369 14.116288 13.998874 11.676502 9.692326 9.160067 8.890006 7.421255 9.343598 9.735329 8.251292 10.286309 14.030954 15.050868 13.346512 13.910069 2.535208 0.000000 9.480123 10.511713 10.383349 9.188525 7.980749 8.152826 6.707039 6.027596 3.411851 3.623046 4.950766 9.811141 11.534163 11.597571 9.283840 7.070934 6.133004 7.172378 5.454672 7.644642 7.971047 6.976432 7.393047 11.768352 12.847234 11.316557 11.491595 2.487251 3.809673 0.000000 9.858521 10.905640 11.013784 10.088773 8.937003 8.810367 8.073607 6.846401 4.414881 5.293727 6.370581 9.984483 11.771180 12.198076 10.368618 8.737744 7.875236 7.478981 7.179696 8.301759 7.982127 6.851293 8.058925 12.562858 13.570132 11.944730 12.654439 2.494159 3.793434 4.208294 0.000000 9.577586 10.234936 9.781183 8.577807 7.779148 8.345590 6.553762 5.234648 4.031849 3.555321 4.139638 10.152978 11.232775 10.731388 8.395357 6.697842 6.672570 5.468190 4.248809 5.794998 6.388665 4.738048 7.990077 10.605240 11.571640 9.821031 10.553595 2.488623 3.790783 4.247907 4.347290 0.000000 6.818135 7.886375 7.870361 6.775624 5.487577 5.517223 4.397045 3.771440 1.085459 2.014700 3.205151 7.138389 8.888243 9.136301 7.046391 5.027102 3.835254 5.087549 4.155463 5.737178 5.696499 5.101826 4.736854 9.470933 10.552659 9.086878 9.286645 3.433913 5.764882 2.686078 4.429606 4.517293 0.000000 4.870307 5.927886 6.013458 5.069688 3.770656 3.640357 3.068531 2.379341 1.513722 2.436347 2.785570 5.213494 6.898580 7.297729 5.524098 3.994461 2.812625 3.635460 3.974542 4.492651 3.937870 3.829474 2.930174 7.783831 8.841919 7.416745 7.761076 4.853180 7.372688 4.782374 5.298179 5.285146 2.137295 0.000000 5.023139 6.183107 6.478859 5.711653 4.419380 3.982192 3.991063 3.296933 2.142440 3.352569 3.809886 5.156368 7.061688 7.776574 6.288478 4.982652 3.744483 4.355986 5.004936 5.316255 4.480308 4.432757 3.153892 8.400751 9.428348 8.051676 8.472782 5.007629 7.504937 5.103248 4.921621 5.743044 2.578724 1.090497 0.000000 7.218161 8.175959 8.113673 7.071393 5.930607 6.021668 4.950002 3.747019 1.417717 2.291480 3.280681 7.561645 9.137248 9.298423 7.292610 5.584399 4.810096 4.582151 4.229677 5.368457 5.190486 4.185276 5.388703 9.585201 10.624248 9.013102 9.588449 2.505023 5.035178 3.407951 3.153456 3.256576 2.000459 2.473707 2.624431 0.000000 6.993389 7.824180 7.740959 6.801579 5.820377 5.936024 5.047077 3.617256 2.423045 3.023817 3.511377 7.362081 8.726945 8.838356 7.019133 5.693162 5.199991 3.996597 4.423060 4.880098 4.480684 3.365416 5.470374 9.118799 10.103631 8.450255 9.272123 3.369454 5.738703 4.789570 3.526413 3.364949 3.295020 2.869275 2.889438 1.444620 0.000000 7.986102 8.799673 8.723985 7.814004 6.878381 6.979438 6.113074 4.652317 3.319525 3.877550 4.437405 8.313291 9.668196 9.781490 8.001635 6.716532 6.275188 4.874342 5.227985 5.712332 5.349254 4.093731 6.508756 10.036205 10.992943 9.314876 10.229945 3.138965 5.236948 5.035794 2.925167 3.178195 4.043163 3.904325 3.791325 2.048394 1.087503 0.000000 6.307100 7.190904 7.269450 6.478822 5.473704 5.375240 4.958454 3.631157 2.745295 3.598934 3.946229 6.571129 8.031392 8.394895 6.847647 5.752831 5.126874 4.001918 4.978323 5.013706 4.227309 3.500724 4.884679 8.827040 9.794292 8.216891 9.059297 4.258858 6.645019 5.463004 3.938071 4.451833 3.594970 2.614867 2.323678 2.081516 1.088209 1.771952 0.000000 6.823324 7.497261 7.234934 6.230022 5.396477 5.747297 4.563786 3.035225 2.676983 2.765755 2.884800 7.337142 8.426003 8.248165 6.312934 5.064634 4.896680 3.151938 3.647102 3.944774 3.769587 2.405162 5.459811 8.391136 9.360974 7.656450 8.536689 3.840639 6.127544 5.202042 4.455649 3.099743 3.688854 3.085440 3.409115 2.094136 1.089969 1.779043 1.790774 0.000000 4.530673 5.649806 5.778200 4.837340 3.456434 3.245483 2.777313 2.680484 2.120239 2.807537 3.086509 4.861126 6.633278 7.100153 5.343617 3.713688 2.180454 4.109242 4.182204 4.825985 4.369278 4.534123 2.423110 7.628545 8.698015 7.401007 7.493011 5.530543 7.985874 4.969987 6.108792 6.059662 2.323330 1.095068 1.771173 3.350866 3.937986 4.963958 3.699689 4.097103 0.000000 4.285309 5.117995 5.043086 4.100652 2.992487 3.122806 2.465602 1.421704 2.413477 2.763452 2.452682 4.816384 6.096255 6.247167 4.505336 3.369078 2.746092 2.346616 3.558401 3.307272 2.545310 2.616418 2.811016 6.666643 7.701664 6.199921 6.754246 5.512357 8.024368 5.820151 5.998436 5.337154 3.324186 1.406876 2.026959 3.089936 2.862966 3.931146 2.537448 2.663649 2.081429 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18Br4O5Sn</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="C"
                                 id="a1"
                                 x3="6.643211"
                                 y3="-2.358107"
                                 z3="-0.127261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="7.745401"
                                 y3="-1.610147"
                                 z3="0.252448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="7.697037"
                                 y3="-0.214449"
                                 z3="0.174793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.539825"
                                 y3="0.41586"
                                 z3="-0.282249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.428377"
                                 y3="-0.345011"
                                 z3="-0.66166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.482836"
                                 y3="-1.733925"
                                 z3="-0.583762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.17647"
                                 y3="0.351012"
                                 z3="-1.129118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.103457"
                                 y3="0.472855"
                                 z3="-0.014413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.569214"
                                 y3="-0.76169"
                                 z3="-0.66568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.800425"
                                 y3="0.606721"
                                 z3="-0.963435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.939972"
                                 y3="1.25922"
                                 z3="-0.624868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="6.688299"
                                 y3="-3.439694"
                                 z3="-0.069471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="8.655858"
                                 y3="-2.078643"
                                 z3="0.606968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="8.819142"
                                 y3="0.440513"
                                 z3="0.560548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.485091"
                                 y3="1.495298"
                                 z3="-0.352982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.408358"
                                 y3="1.36509"
                                 z3="-1.46012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.749552"
                                 y3="-0.177714"
                                 z3="-1.985973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.621624"
                                 y3="1.231576"
                                 z3="1.198937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.017137"
                                 y3="2.428067"
                                 z3="-0.862801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.011588"
                                 y3="2.204942"
                                 z3="0.902083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.41604"
                                 y3="0.649089"
                                 z3="1.666817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.817553"
                                 y3="1.374928"
                                 z3="1.923455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.626742"
                                 y3="-2.327216"
                                 z3="-0.884514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.810812"
                                 y3="1.858329"
                                 z3="0.501275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="9.789412"
                                 y3="2.17845"
                                 z3="0.853022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="8.036896"
                                 y3="2.276852"
                                 z3="1.151513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.660505"
                                 y3="2.21103"
                                 z3="-0.523381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Sn"
                                 id="a28"
                                 x3="-2.744358"
                                 y3="-0.02732"
                                 z3="0.044903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a29"
                                 x3="-5.162571"
                                 y3="0.725024"
                                 z3="-0.071304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a30"
                                 x3="-2.365097"
                                 y3="-0.445112"
                                 z3="-2.377498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a31"
                                 x3="-3.085957"
                                 y3="-2.067884"
                                 z3="1.437828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a32"
                                 x3="-1.780574"
                                 y3="2.056218"
                                 z3="1.005755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.076214"
                                 y3="-1.184144"
                                 z3="-1.535568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.853873"
                                 y3="-1.515616"
                                 z3="-0.396232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.625396"
                                 y3="-2.472884"
                                 z3="0.073471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-0.391452"
                                 y3="-0.820949"
                                 z3="0.375247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.121516"
                                 y3="-0.628234"
                                 z3="1.711903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.733401"
                                 y3="-0.609374"
                                 z3="2.383785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.767033"
                                 y3="-1.461808"
                                 z3="1.981459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.663104"
                                 y3="0.314949"
                                 z3="1.783457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.332007"
                                 y3="-1.712334"
                                 z3="-1.361562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="2.696862"
                                 y3="-0.799292"
                                 z3="0.472991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H18Br4O5Sn"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">686.4728000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O5.4BrH.Sn/c1-14(13(15)19-12(17-3)9-18-14)8-10-5-4-6-11(7-10)16-2;;;;;/h4-7,12H,8-9H2,1-3H3;4*1H;/q;;;;;+4/p-4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18,24,37,1,6,2,4,7,34,5,3,9,11,8,19,14,36,42,10;29;30;31;32;28/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,15.1;;;;;/rA:42C3C3C3C3C3C3CCCOC3HHOHHHCO1HHHHCHHHSnBrBrBrBrHCHOCHHHHO/rB:s1;s2;s3;s4;s1s5;s5;s7;;s9;s8s10;s1;s2;s3;s4;s7;s7;s8;s11;s18;s18;s18;s6;s14;s24;s24;s24;;s28;s28;s28;s28;s9;s9;s34;s9;s36;s37;s37;s37;s34;s8s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2490057 0.0426476 0.0415317</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">One-electron integral symmetry used in STVInt</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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 50.</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= 591 591 591 591 591 MxSgAt= 42 MxSgA2= 42.</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="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">-11220.5654387074</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-11220.5654387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.120322424549e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.531746733502e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.619657716458e+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">NGot=  2147483648 LenX=  2146582133 LenY=  2146139243</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</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="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">12804 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2147483648 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 600000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 50.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 1.77D+02 4.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 1.62D+01 5.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 5.06D-01 1.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 1.98D-02 2.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 2.18D-04 2.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 9.84D-07 1.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 3.44D-09 7.36D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 1.05D-11 4.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 4.35D-14 2.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 2.94D-16 1.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 10 Test12= 7.02D-14 1.00D-09 XBig12= 8.36D-16 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 11 Test12= 7.02D-14 1.00D-09 XBig12= 9.70D-16 3.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 12 Test12= 7.02D-14 1.00D-09 XBig12= 4.26D-16 2.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 13 Test12= 7.02D-14 1.00D-09 XBig12= 1.47D-16 1.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 14 Test12= 7.02D-14 1.00D-09 XBig12= 2.24D-16 1.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.78D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 890 with 129 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 330.33 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">377.571 10.932 346.632 24.226 0.493 266.784</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">340.776 12.367 354.772 23.245 -2.184 283.516</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31650.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  6 02:37:38 2022</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="143">-485.35127 -485.34757 -485.34755 -485.32649 -63.34390 -63.34014 -63.34012 -63.31915 -57.17093 -57.16889 -57.16879 -57.16721 -57.16720 -57.16517 -57.16513 -57.16497 -57.16495 -57.14605 -57.14418 -57.14416 -19.69302 -19.68560 -19.64812 -19.64800 -19.62262 -10.68893 -10.67796 -10.62578 -10.60737 -10.60423 -10.59991 -10.57913 -10.55478 -10.54858 -10.54299 -10.53857 -10.53601 -10.53401 -10.53114 -9.03082 -9.02701 -9.02699 -9.00597 -6.85765 -6.85399 -6.85393 -6.84906 -6.84881 -6.84544 -6.84530 -6.84472 -6.84468 -6.83231 -6.82443 -6.82436 -2.88900 -2.88631 -2.88607 -2.88533 -2.88528 -2.88274 -2.88271 -2.88214 -2.88210 -2.87860 -2.87859 -2.87471 -2.87469 -2.87458 -2.87457 -2.86369 -2.86119 -2.86112 -2.85427 -2.85427 -1.26918 -1.21306 -1.19136 -1.18916 -1.15798 -0.96681 -0.92424 -0.89290 -0.88569 -0.86954 -0.86814 -0.85773 -0.84684 -0.84534 -0.81470 -0.79975 -0.77904 -0.76330 -0.73396 -0.68343 -0.67355 -0.65447 -0.65126 -0.61901 -0.60358 -0.59169 -0.58803 -0.57356 -0.55976 -0.55748 -0.55265 -0.54922 -0.54446 -0.52885 -0.52496 -0.51054 -0.50204 -0.49148 -0.48486 -0.47531 -0.46778 -0.46531 -0.45180 -0.45129 -0.44708 -0.44654 -0.44244 -0.43399 -0.42742 -0.42477 -0.41582 -0.41206 -0.40211 -0.39423 -0.38833 -0.38634 -0.38095 -0.37950 -0.37713 -0.37632 -0.36893 -0.36789 -0.36373 -0.35023 -0.34861 -0.33547 -0.30504 -0.27644</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="491">-0.10583 0.00686 0.01583 0.01841 0.02361 0.03449 0.04214 0.07189 0.08645 0.09479 0.10481 0.10892 0.11601 0.12488 0.12909 0.13516 0.13701 0.14231 0.15075 0.15508 0.15834 0.16385 0.17086 0.17603 0.18478 0.19530 0.20286 0.20687 0.21637 0.22711 0.22780 0.24470 0.25343 0.26010 0.26424 0.27517 0.27810 0.28260 0.28628 0.29159 0.29665 0.29973 0.30350 0.30609 0.30963 0.31435 0.32355 0.32552 0.33953 0.34306 0.34724 0.35450 0.35773 0.35915 0.36094 0.37465 0.37820 0.38549 0.39468 0.40279 0.40583 0.41263 0.42311 0.42685 0.42801 0.43720 0.43857 0.44665 0.44852 0.45789 0.46139 0.46214 0.47249 0.47820 0.48177 0.48695 0.49158 0.49768 0.50792 0.51452 0.51790 0.52103 0.53189 0.53558 0.53666 0.54670 0.55195 0.56282 0.56536 0.57114 0.57124 0.58075 0.58700 0.59071 0.60193 0.60626 0.61013 0.61295 0.62083 0.62765 0.63251 0.63536 0.63760 0.64077 0.64442 0.65399 0.65618 0.66045 0.66251 0.66422 0.66579 0.66723 0.66875 0.67006 0.67569 0.67837 0.68422 0.68913 0.69328 0.69523 0.69710 0.70111 0.70578 0.70956 0.71343 0.71763 0.72915 0.73334 0.74609 0.75724 0.76226 0.76742 0.77340 0.77930 0.78955 0.80475 0.81639 0.81955 0.82485 0.84065 0.84670 0.85789 0.86813 0.87103 0.87345 0.88152 0.90038 0.90711 0.91815 0.93257 0.93884 0.94304 0.94748 0.95934 0.96361 0.97028 0.98283 0.98771 1.00349 1.01652 1.02938 1.04226 1.05643 1.06211 1.07971 1.09124 1.09751 1.10859 1.11454 1.14018 1.14418 1.15835 1.17527 1.19222 1.20332 1.21248 1.22974 1.23584 1.25825 1.26319 1.27869 1.28394 1.30494 1.30865 1.34491 1.35690 1.37246 1.39608 1.40528 1.40638 1.43626 1.44517 1.46488 1.46723 1.49239 1.49843 1.50581 1.50861 1.51689 1.52081 1.53093 1.54443 1.54934 1.56002 1.56326 1.56994 1.57300 1.58393 1.59294 1.60202 1.60456 1.61331 1.62143 1.62668 1.63203 1.63780 1.64307 1.65104 1.65574 1.66011 1.67170 1.68470 1.68753 1.69829 1.70417 1.72086 1.72168 1.73263 1.73819 1.74430 1.75294 1.75876 1.77491 1.78296 1.78815 1.79605 1.80393 1.81194 1.82177 1.83269 1.84858 1.87507 1.88124 1.90511 1.90849 1.91692 1.91999 1.92163 1.92432 1.92784 1.93705 1.93953 1.94548 1.94612 1.95070 1.95616 1.95781 1.96454 1.96872 1.97021 1.97647 1.98026 1.98938 1.99380 2.00457 2.01175 2.02468 2.02654 2.03900 2.05572 2.07277 2.07834 2.08766 2.10819 2.11875 2.12563 2.13624 2.14841 2.15695 2.16870 2.17578 2.20281 2.21113 2.22322 2.24845 2.28349 2.31155 2.32325 2.34790 2.35438 2.36042 2.38562 2.39055 2.39691 2.41804 2.43299 2.44802 2.45212 2.45864 2.47069 2.49812 2.51691 2.52266 2.53060 2.54485 2.55356 2.56485 2.56794 2.58054 2.60164 2.60847 2.62131 2.63106 2.64071 2.64687 2.65036 2.65407 2.67389 2.67773 2.68742 2.69718 2.71542 2.73167 2.73499 2.76057 2.76753 2.79435 2.80526 2.82139 2.84646 2.84928 2.86180 2.86723 2.88859 2.89479 2.91122 2.93438 2.93906 2.94986 2.95612 2.96666 2.97266 2.98267 3.00159 3.04022 3.04683 3.07422 3.09131 3.11924 3.12437 3.13138 3.13646 3.15438 3.17075 3.19116 3.20863 3.24848 3.25922 3.29106 3.31089 3.31694 3.32749 3.34400 3.39232 3.39425 3.41556 3.44063 3.44838 3.46150 3.49889 3.55024 3.60941 3.62079 3.65851 3.70021 3.71645 3.77766 3.81655 3.82048 3.84078 3.85151 3.85715 3.86598 3.90174 3.94210 3.96476 4.01496 4.04576 4.08731 4.11358 4.14228 4.15823 4.17447 4.20469 4.21311 4.23518 4.25510 4.25717 4.26423 4.26497 4.27279 4.27349 4.27413 4.27765 4.28426 4.28709 4.28897 4.29701 4.31576 4.32775 4.33005 4.33934 4.34776 4.35416 4.36589 4.37320 4.37850 4.39156 4.41122 4.87305 5.02873 5.03562 5.06883 5.09315 5.11264 5.23881 5.29884 5.36546 5.40269 5.43110 5.61984 5.69954 5.84830 5.86985 5.93593 6.58828 6.65219 6.66425 6.69735 7.53214 7.54244 7.54521 7.54672 7.55641 7.56291 7.57113 7.57986 7.58437 7.58809 7.60166 7.61447 14.00944 23.61486 23.75367 23.79872 23.88063 23.92014 23.95905 23.96068 23.97580 24.00245 24.01821 24.05225 24.15596 24.18486 24.26626 48.16790 48.21200 48.22086 48.25177 49.94667 49.99026 50.03844 50.06601 50.13927 290.69061 290.69994 290.70329 290.70628 290.70710 290.71240 290.72312 290.73636 290.74060 290.74392 290.75066 290.768671020 .675671020 .733451020 .74369 1020.77798</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C C O C H H O H H H C O H H H H C H H H Sn Br Br Br Br H C H O C H H H H O</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.150122 -0.152386 0.173504 -0.147208 -0.107984 -0.125446 -0.303297 -0.091592 0.182918 -0.313002 0.483566 0.152212 0.156079 -0.382691 0.176845 0.197757 0.202992 -0.330286 -0.361218 0.166310 0.171983 0.166333 0.153632 -0.228681 0.166202 0.153408 0.154251 1.154378 -0.387938 -0.291833 -0.297711 -0.285643 0.217993 -0.171195 0.215253 -0.485363 -0.213556 0.166499 0.195546 0.185471 0.201117 -0.367097</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="24">1 2 3 4 5 6 7 8 9 10 11 14 18 19 24 28 29 30 31 32 34 36 37 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">C C C C C C C C C O C O C O C Sn Br Br Br Br C O C O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.002090 0.003693 0.173504 0.029637 -0.107984 0.028186 0.097452 -0.091592 0.400910 -0.313002 0.483566 -0.382691 0.174340 -0.361218 0.245181 1.154378 -0.387938 -0.291833 -0.297711 -0.285643 0.245175 -0.485363 0.333960 -0.367097</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">3.06917147e+00 -1.31217886e+00 3.82092997e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77570623e+02 1.09315023e+01 3.46631704e+02 2.42257477e+01 4.92538233e-01 2.66783601e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0040 0.0041 0.0087 2.0497 5.7858 9.9044 14.2595 17.2745 23.4134</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">12.5762 17.1333 23.2420 27.6399 39.8632 44.4325 54.1695 63.5646 79.0025 84.6241 89.2048 91.4556 94.2716 102.6118 120.8434 131.7319 144.3734 170.9589 184.6079 206.5519 215.8152 222.9771 229.5510 243.7434 267.4119 268.8506 272.9998 281.0993 302.5488 306.3790 325.8187 344.1097 367.5620 397.5427 428.5158 455.9397 459.2968 470.4703 480.5113 490.8409 547.6112 566.3858 582.0689 604.4526 656.5538 708.9448 726.6453 751.9405 788.0773 815.9773 830.2213 874.7421 888.4983 894.3374 915.1254 936.1992 951.8529 975.0578 993.9020 1000.2516 1011.8112 1013.8821 1092.3372 1103.4661 1110.8636 1127.5697 1127.8844 1161.1365 1175.8125 1182.0238 1186.2553 1193.8886 1203.0074 1213.9928 1226.9728 1236.8350 1275.2583 1283.2041 1311.9199 1319.3713 1334.2207 1356.4762 1366.0540 1407.5610 1419.4362 1426.0708 1452.7657 1473.8298 1475.1408 1481.0749 1489.3417 1490.9757 1497.7533 1500.6855 1505.2620 1510.1667 1512.5829 1528.4846 1540.2566 1664.3099 1670.6821 1875.0107 3050.2954 3074.4589 3078.9566 3084.4388 3097.4800 3119.4402 3136.8393 3153.1983 3157.5238 3176.4060 3177.3460 3188.6938 3193.0842 3198.2086 3203.4891 3215.1396 3225.7278 3226.7136</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">12.3862 5.9407 8.1611 8.0955 14.3587 9.1290 9.3111 9.0016 8.4691 16.0340 17.2660 50.4477 9.6099 4.6102 8.2346 8.3784 4.6280 5.6373 4.5876 15.8317 3.9796 2.2390 49.8752 1.8849 1.5922 13.6111 43.7987 3.7698 3.2614 1.4288 1.1972 3.4793 2.2864 3.1663 3.3080 3.1754 6.4663 3.9700 3.3479 3.9012 5.6028 4.8206 4.6605 4.0175 5.5418 2.6239 6.6453 3.0036 4.6317 1.6375 3.5779 2.2569 1.8202 3.5979 1.4540 2.0580 2.1815 2.8305 2.6562 1.2943 5.9010 3.0221 4.2797 1.6392 2.3966 2.0541 2.5729 3.3075 1.1757 1.3986 1.2792 2.7843 2.6571 1.4933 1.6355 1.4856 2.9166 2.6575 2.3530 1.4890 1.4310 2.1253 2.1590 1.3075 1.4882 1.4466 1.3194 1.6118 1.0675 1.1326 1.0649 1.0803 1.0529 1.3151 1.0748 1.1271 1.2815 1.0693 2.5614 6.7238 6.1348 12.9109 1.0342 1.0661 1.0363 1.0631 1.0308 1.1072 1.1017 1.1002 1.1032 1.1041 1.1017 1.1069 1.0883 1.1070 1.0876 1.0926 1.0971 1.0912</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0012 0.0010 0.0026 0.0036 0.0134 0.0106 0.0161 0.0214 0.0311 0.0677 0.0810 0.2486 0.0503 0.0286 0.0708 0.0857 0.0568 0.0971 0.0921 0.3980 0.1092 0.0656 1.5484 0.0660 0.0671 0.5796 1.9232 0.1755 0.1759 0.0790 0.0749 0.2427 0.1820 0.2948 0.3579 0.3889 0.8037 0.5177 0.4554 0.5538 0.9899 0.9111 0.9303 0.8648 1.4075 0.7770 2.0673 1.0006 1.6948 0.6424 1.4530 1.0175 0.8466 1.6955 0.7174 1.0627 1.1645 1.5855 1.5459 0.7629 3.5594 1.8303 3.0087 1.1760 1.7425 1.5387 1.9284 2.6274 0.9577 1.1513 1.0606 2.3383 2.2657 1.2967 1.4507 1.3390 2.7946 2.5782 2.3861 1.5271 1.5009 2.3040 2.3738 1.5262 1.7666 1.7333 1.6407 2.0628 1.3686 1.4638 1.3917 1.4150 1.3916 1.7450 1.4349 1.5144 1.7275 1.4719 3.5803 10.9733 10.0888 26.7433 5.6694 5.9375 5.7880 5.9593 5.8270 6.3481 6.3870 6.4453 6.4801 6.5633 6.5530 6.6314 6.5375 6.6711 6.5758 6.6544 6.7261 6.6936</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.2802 0.0474 0.2233 2.0933 1.8685 0.5137 5.8053 3.4271 16.8625 9.3939 4.0700 6.0757 4.6493 6.4557 5.1094 1.2251 3.9908 7.9611 4.5902 2.2084 6.6739 0.3388 108.0787 0.7360 2.7598 62.2953 71.5397 4.6950 11.7203 0.1552 2.4079 4.9611 6.5226 4.9941 1.9667 3.6924 14.0364 4.7011 35.1681 14.0710 14.0914 11.6070 16.4425 2.5150 9.0747 16.0650 24.1688 40.1549 43.2959 32.6672 165.2700 12.3812 29.0963 13.6222 2.6927 2.1920 22.1152 22.8294 146.3223 0.5640 7.8808 67.8831 59.8957 46.1598 228.4063 241.7511 123.6474 3.1221 4.4169 17.6513 1.3517 5.2305 183.1951 61.9329 11.6190 36.2397 331.0907 30.2015 292.9838 49.4296 4.4989 19.5341 115.6283 16.5963 1.6281 66.0227 12.9584 39.1561 9.3629 25.0538 12.2866 7.0167 27.3670 14.1713 18.7940 32.9556 64.9911 23.4962 103.6139 53.9445 172.0912 446.6394 44.7218 9.6505 10.6884 19.7400 10.8693 35.9718 6.7174 4.2870 18.4116 5.3549 22.2632 8.7808 8.6414 11.5710 4.6222 10.9015 4.6793 0.6736</array>
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</module>
