<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.20178"
                        y3="3.17003"
                        z3="-0.44883"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.6373"
                        y3="0.55754"
                        z3="0.38308"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.18396"
                        y3="-2.83712"
                        z3="0.44883"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.87339"
                        y3="0.10923"
                        z3="-0.48974"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.6016"
                        y3="0.45222"
                        z3="-1.19054"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.54891"
                        y3="-0.68317"
                        z3="0.73152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.92831"
                        y3="-0.22559"
                        z3="0.32214"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4672"
                        y3="-2.21277"
                        z3="0.61426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.87727"
                        y3="-1.25448"
                        z3="0.17067"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.43597"
                        y3="-0.04593"
                        z3="-0.11432"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31375"
                        y3="1.09997"
                        z3="0.13315"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9262"
                        y3="-0.10214"
                        z3="0.58453"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.19975"
                        y3="-0.99795"
                        z3="-0.15817"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.65236"
                        y3="1.3573"
                        z3="-0.19648"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.59327"
                        y3="0.3374"
                        z3="-0.34271"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2088"
                        y3="0.20105"
                        z3="-0.1544"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.74229"
                        y3="0.07716"
                        z3="1.13281"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02083"
                        y3="0.43596"
                        z3="-1.28743"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.12948"
                        y3="0.19056"
                        z3="1.29385"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.39344"
                        y3="0.54553"
                        z3="-1.11344"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.93133"
                        y3="0.42056"
                        z3="0.17797"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.40838"
                        y3="-0.38257"
                        z3="1.80513"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89165"
                        y3="-2.53997"
                        z3="-0.27355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00395"
                        y3="-2.67683"
                        z3="1.5015"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.59199"
                        y3="1.91287"
                        z3="0.21989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.01641"
                        y3="0.70895"
                        z3="1.3312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.12531"
                        y3="-1.08103"
                        z3="1.05453"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.92328"
                        y3="-1.80443"
                        z3="-0.27596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.62883"
                        y3="0.56446"
                        z3="-0.60229"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.11715"
                        y3="-0.10172"
                        z3="2.00029"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.55527"
                        y3="0.52852"
                        z3="-2.2687"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.5738"
                        y3="0.09883"
                        z3="2.2860"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.04923"
                        y3="0.72736"
                        z3="-1.96689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H12BrClO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.5919999999998</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/C16H12BrClO2S/c17-10-1-6-16-13(7-10)14(9-21-16)15(19)8-20-12-4-2-11(18)3-5-12/h1-7,14H,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,18,13,11,12,8,14,21,16,7,6,10,9,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33BrClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11777.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000290264.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290264</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 21 8 9 12 16 10 7 8 10 22 9 11 23 24 13 12 14 25 26 27 15 28 15 29 17 18 19 30 20 31 21 32 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9109 1.7237 1.8342 1.7501 1.4477 1.3799 1.1974 1.5099 1.5363 1.5363 1.1237 1.4079 1.3933 1.1075 1.1032 1.3867 1.532 1.4024 1.0905 1.1061 1.104 1.4043 1.0898 1.3953 1.0915 1.3989 1.4136 1.4011 1.0841 1.3879 1.09 1.3932 1.091 1.4045 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 12 7 7 7 8 8 10 6 6 9 3 3 3 6 6 23 3 3 7 5 5 6 7 7 14 4 4 4 10 10 26 9 9 15 1 1 11 13 13 14 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 16 8 10 22 10 22 22 9 11 11 6 23 24 23 24 24 7 13 13 6 12 12 14 25 25 10 26 27 26 27 27 15 28 28 11 15 15 14 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">94.4332 117.5517 109.2468 112.7583 106.9909 109.4172 109.4279 108.9337 115.0547 125.2976 119.6177 107.2187 108.2728 108.8055 112.5191 112.3183 107.5897 112.1336 125.6479 122.2183 124.5555 123.2463 112.1944 118.0663 121.0156 120.9077 103.7617 109.906 109.1095 110.7037 112.7742 110.3703 118.3154 121.458 120.2263 118.6555 119.0564 122.288 119.493 119.6656 120.841 125.9291 111.8503 122.2199 118.4357 122.0728 119.4915 118.7335 119.36 121.9063 119.415 120.0627 120.5223 119.1426 120.6168 120.2406 119.1719 118.7748 122.0533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">9 9 9 8 8 16 16 16 12 12 8 8 10 10 22 22 7 7 7 10 10 10 22 22 22 7 7 8 8 22 22 6 6 11 11 6 6 9 9 3 3 7 7 5 5 5 6 6 6 7 7 25 25 9 9 28 28 1 1 11 11 4 4 18 18 4 4 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">8 8 8 9 9 12 12 12 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">6 23 24 7 13 10 26 27 17 18 9 11 9 11 9 11 3 23 24 3 23 24 3 23 24 5 12 5 12 5 12 3 13 3 13 14 25 14 25 15 28 15 28 4 26 27 4 26 27 1 15 1 15 14 29 14 29 13 29 13 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 2 20 2 20 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">11.7946 -109.8457 133.4982 -6.0127 174.1627 175.8021 57.3907 -63.7577 1.6034 -178.7012 10.9818 -171.0273 132.8743 -49.1348 -107.3827 70.6082 -14.2764 104.66 -133.7504 -138.1617 -19.2253 102.3643 102.5542 -138.5094 -16.9198 -19.577 159.7363 102.2193 -78.4674 -138.192 41.1214 -1.9948 177.8368 179.8914 -0.2771 -177.5035 3.6544 0.4028 -178.4392 179.763 -0.4222 -0.045 179.7698 -19.1018 98.7577 -137.0304 161.5745 -80.5661 43.6458 179.6257 -0.2268 -1.5309 178.6166 0.2258 179.9833 -179.5913 0.1662 -179.9437 0.3016 -0.0918 -179.8464 179.631 -0.4148 -0.0348 179.9195 -179.6438 0.5229 0.0646 -179.7687 -0.0388 179.9683 -179.9943 0.0129 -0.02 -179.9645 179.8089 -0.1356 -179.9424 0.0841 0.0504 -179.9231 179.9726 -0.0538 -0.0827 179.8908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12403 NPrTT= 61535 LenC2= 10045 LenP2D= 31474.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 251 RedAO= T EigKep= 6.05D-04 NBF= 251</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 24 out of a maximum of 189</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00210 0.00328 0.00520 0.01246 0.01375 0.01457 0.01912 0.01976 0.02027 0.02044 0.02069 0.02081 0.02094 0.02104 0.02106 0.02113 0.02125 0.02138 0.02143 0.02154 0.02169 0.02173 0.02281 0.02806 0.04263 0.04587 0.04682 0.05595 0.06514 0.06619 0.07146 0.10358 0.10856 0.11322 0.13187 0.14746 0.14868 0.15908 0.15959 0.16003 0.16007 0.16047 0.16081 0.16539 0.17927 0.19330 0.20811 0.21882 0.22245 0.22733 0.23042 0.23623 0.23770 0.24257 0.24867 0.24957 0.25011 0.25283 0.25721 0.26623 0.27282 0.28319 0.29683 0.30370 0.31104 0.31428 0.32631 0.32928 0.33090 0.33262 0.33592 0.34634 0.34656 0.34722 0.34819 0.34830 0.34958 0.35869 0.38880 0.39719 0.41269 0.41981 0.42253 0.44084 0.44725 0.45671 0.45869 0.46252 0.46727 0.47268 0.47870 0.49563 0.88007</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02426124D-08.</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">0.00074835 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000012 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">3.70953 3.44729 3.59708 3.45039 2.73321 2.66185 2.36060 2.90416 2.92814 2.91964 2.10014 2.68160 2.66313 2.08146 2.07848 2.66150 2.89433 2.66875 2.06771 2.10412 2.10613 2.67497 2.06767 2.66434 2.06641 2.67655 2.67650 2.67413 2.06714 2.65991 2.06655 2.65506 2.06670 2.66717 2.06641 1.55861 2.05142 1.86179 1.97090 1.88081 1.93338 1.91142 1.90406 1.98351 2.20682 2.09138 1.86129 1.88792 1.88283 1.92461 1.97223 1.93130 1.98084 2.18890 2.11342 2.13689 2.15803 1.98821 2.07196 2.11836 2.09276 1.91516 1.94965 1.94619 1.90259 1.88042 1.86772 2.08134 2.11276 2.08905 2.07427 2.08276 2.12615 2.08207 2.09745 2.10360 2.17692 2.00343 2.10284 2.08553 2.12521 2.07244 2.09415 2.07418 2.11486 2.08352 2.09787 2.10180 2.07848 2.10189 2.10282 2.08163 2.07969 2.12186 0.47601 -1.59398 2.59947 -0.25300 2.89622 -3.09988 1.07122 -1.01782 -0.01506 3.12717 0.41850 -2.78190 2.54633 -0.65408 -1.63270 1.45008 -0.57388 1.47196 -2.63963 -2.72524 -0.67940 1.49220 1.45700 -2.78034 -0.60874 -1.36777 1.78430 0.71925 -2.41186 2.82457 -0.30654 -0.05342 3.08092 -3.14048 -0.00614 -3.07426 0.08304 0.00522 -3.12066 3.13370 -0.01770 0.00026 3.13205 0.12041 2.26065 -2.00156 -3.03181 -0.89157 1.12940 -3.13621 0.00146 -0.01009 3.12757 0.00633 3.13596 -3.12560 0.00404 3.13035 0.00076 -0.00729 -3.13688 3.14054 -0.00346 -0.00172 3.13747 -3.14075 0.00002 0.00144 -3.14097 0.00066 3.14149 -3.13860 0.00223 -0.00010 3.14101 -3.14086 0.00026 -3.14124 0.00069 0.00112 -3.14014 3.14096 -0.00097 -0.00016 3.14110</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00006 -0.00003 0.00004 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00004 -0.00010 -0.00005 -0.00007 -0.00002 -0.00016 -0.00012 0.00007 0.00008 0.00009 0.00010 0.00012 0.00012 0.00008 0.00009 0.00009 -0.00048 -0.00061 -0.00047 -0.00059 -0.00039 -0.00051 0.00008 0.00004 0.00004 -0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00003 0.00035 0.00035 0.00032 0.00048 0.00047 0.00045 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00002 0.00000 0.00007 -0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00011 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00007 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00004 0.00005 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 0.00012 -0.00004 -0.00006 0.00025 0.00019 0.00014 -0.00016 -0.00001 0.00011 0.00009 0.00008 0.00007 0.00009 0.00007 -0.00013 -0.00018 -0.00012 -0.00005 -0.00010 -0.00004 -0.00009 -0.00014 -0.00008 -0.00008 -0.00015 -0.00012 -0.00019 -0.00009 -0.00016 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00005 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00022 -0.00016 -0.00012 -0.00015 -0.00009 -0.00005 0.00005 0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00013 -0.00005 -0.00003 -0.00010 -0.00011 0.00004 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00001 0.00003 0.00007 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00009 0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00013 0.00000 0.00006 0.00006 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00007 0.00008 -0.00007 -0.00004 0.00021 0.00018 0.00011 -0.00021 -0.00005 0.00001 0.00004 0.00002 0.00004 -0.00007 -0.00005 -0.00005 -0.00009 -0.00003 0.00006 0.00002 0.00008 -0.00001 -0.00005 0.00001 -0.00056 -0.00076 -0.00059 -0.00078 -0.00048 -0.00067 0.00006 0.00003 0.00004 0.00001 -0.00007 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00013 0.00018 0.00020 0.00033 0.00038 0.00040 0.00006 0.00003 0.00003 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00014 0.00013 -0.00002 -0.00004 -0.00015 -0.00012 0.00000 0.00003 0.00003 -0.00001 0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">3.70953 3.44732 3.59715 3.45034 2.73320 2.66186 2.36061 2.90418 2.92805 2.91972 2.10014 2.68159 2.66314 2.08146 2.07847 2.66150 2.89429 2.66874 2.06771 2.10411 2.10613 2.67497 2.06767 2.66435 2.06641 2.67657 2.67648 2.67412 2.06713 2.65991 2.06655 2.65506 2.06670 2.66716 2.06640 1.55859 2.05145 1.86181 1.97077 1.88082 1.93344 1.91149 1.90405 1.98348 2.20682 2.09141 1.86126 1.88789 1.88281 1.92464 1.97226 1.93131 1.98084 2.18891 2.11340 2.13691 2.15805 1.98818 2.07195 2.11839 2.09274 1.91513 1.94969 1.94618 1.90261 1.88036 1.86776 2.08134 2.11275 2.08905 2.07428 2.08275 2.12615 2.08208 2.09743 2.10361 2.17692 2.00342 2.10284 2.08552 2.12521 2.07245 2.09415 2.07419 2.11485 2.08352 2.09786 2.10181 2.07848 2.10189 2.10282 2.08163 2.07969 2.12186 0.47609 -1.59392 2.59955 -0.25307 2.89617 -3.09966 1.07140 -1.01771 -0.01526 3.12712 0.41852 -2.78187 2.54634 -0.65404 -1.63277 1.45003 -0.57394 1.47187 -2.63966 -2.72518 -0.67938 1.49227 1.45699 -2.78038 -0.60873 -1.36833 1.78354 0.71866 -2.41264 2.82409 -0.30721 -0.05336 3.08096 -3.14044 -0.00612 -3.07433 0.08300 0.00518 -3.12067 3.13370 -0.01770 0.00029 3.13208 0.12055 2.26083 -2.00136 -3.03148 -0.89120 1.12981 -3.13615 0.00149 -0.01006 3.12757 0.00629 3.13593 -3.12563 0.00401 3.13034 0.00074 -0.00728 -3.13688 3.14068 -0.00333 -0.00174 3.13743 -3.14090 -0.00010 0.00144 -3.14094 0.00069 3.14148 -3.13856 0.00223 -0.00009 3.14103 -3.14087 0.00025 -3.14127 0.00067 0.00113 -3.14011 3.14097 -0.00097 -0.00015 3.14109</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">0.000025 0.000005 0.003669 0.000748</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.125863e-08</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 21 8 9 12 16 10 7 8 10 22 9 11 23 24 13 12 14 25 26 27 15 28 15 29 17 18 19 30 20 31 21 32 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.963 1.8242 1.9035 1.8259 1.4464 1.4086 1.2492 1.5368 1.5495 1.545 1.1113 1.419 1.4093 1.1015 1.0999 1.4084 1.5316 1.4122 1.0942 1.1135 1.1145 1.4155 1.0942 1.4099 1.0935 1.4164 1.4163 1.4151 1.0939 1.4076 1.0936 1.405 1.0937 1.4114 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 12 7 7 7 8 8 10 6 6 9 3 3 3 6 6 23 3 3 7 5 5 6 7 7 14 4 4 4 10 10 26 9 9 15 1 1 11 13 13 14 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 16 8 10 22 10 22 22 9 11 11 6 23 24 23 24 24 7 13 13 6 12 12 14 25 25 10 26 27 26 27 27 15 28 28 11 15 15 14 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">89.3016 117.5376 106.6727 112.9241 107.7627 110.7743 109.5165 109.0944 113.6467 126.4417 119.8274 106.6441 108.1698 107.8781 110.2721 113.0005 110.6552 113.4935 125.4148 121.0903 122.4351 123.646 113.916 118.7148 121.373 119.9061 109.7309 111.7067 111.5083 109.0101 107.7402 107.0126 119.2519 121.052 119.6938 118.8468 119.3332 121.8196 119.2941 120.1752 120.5272 124.7281 114.7882 120.4836 119.4918 121.7657 118.7423 119.9859 118.8417 121.1723 119.3769 120.1991 120.424 119.0882 120.4293 120.4825 119.2688 119.1577 121.5735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 9 8 8 16 16 16 12 12 8 8 10 10 22 22 7 7 7 10 10 10 22 22 22 7 7 8 8 22 22 6 6 11 11 6 6 9 9 3 3 7 7 5 5 5 6 6 6 7 7 25 25 9 9 28 28 1 1 11 11 4 4 18 18 4 4 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">8 8 8 9 9 12 12 12 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">6 23 24 7 13 10 26 27 17 18 9 11 9 11 9 11 3 23 24 3 23 24 3 23 24 5 12 5 12 5 12 3 13 3 13 14 25 14 25 15 28 15 28 4 26 27 4 26 27 1 15 1 15 14 29 14 29 13 29 13 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 2 20 2 20 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">27.2736 -91.3285 148.9385 -14.4956 165.9409 -177.6099 61.3766 -58.3169 -0.8626 179.1737 23.9785 -159.3913 145.8937 -37.4761 -93.5467 83.0835 -32.8811 84.3372 -151.2397 -156.1448 -38.9265 85.4965 83.4801 -159.3016 -34.8785 -78.3675 102.233 41.21 -138.1895 161.836 -17.5635 -3.0607 176.5239 -179.9361 -0.3515 -176.1424 4.7581 0.2991 -178.8004 179.5477 -1.014 0.0152 179.4534 6.8991 129.5254 -114.6811 -173.7097 -51.0834 64.7101 -179.6915 0.0835 -0.5784 179.1966 0.3626 179.6772 -179.0834 0.2312 179.356 0.0438 -0.418 -179.7301 179.9396 -0.1981 -0.0987 179.7636 -179.9518 0.0013 0.0828 -179.9641 0.0377 179.9939 -179.8287 0.1275 -0.0058 179.9667 -179.9578 0.0147 -179.9797 0.0396 0.0642 -179.9165 179.9635 -0.0557 -0.009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.201783"
                                 y3="3.170031"
                                 z3="-0.448829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.637299"
                                 y3="0.557536"
                                 z3="0.383077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.183962"
                                 y3="-2.837124"
                                 z3="0.448834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.873394"
                                 y3="0.109234"
                                 z3="-0.489739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.6016"
                                 y3="0.45222"
                                 z3="-1.190544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.548907"
                                 y3="-0.683172"
                                 z3="0.731519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.92831"
                                 y3="-0.225588"
                                 z3="0.322138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.467203"
                                 y3="-2.212767"
                                 z3="0.614257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.877271"
                                 y3="-1.254483"
                                 z3="0.170668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.435972"
                                 y3="-0.045927"
                                 z3="-0.114323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.313754"
                                 y3="1.09997"
                                 z3="0.133145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.926201"
                                 y3="-0.102141"
                                 z3="0.584526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.199754"
                                 y3="-0.99795"
                                 z3="-0.158165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.65236"
                                 y3="1.357295"
                                 z3="-0.196478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.593273"
                                 y3="0.337397"
                                 z3="-0.342708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.208795"
                                 y3="0.201053"
                                 z3="-0.154403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.742287"
                                 y3="0.077155"
                                 z3="1.132813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.020829"
                                 y3="0.435963"
                                 z3="-1.287433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.129481"
                                 y3="0.190562"
                                 z3="1.293848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.393438"
                                 y3="0.54553"
                                 z3="-1.113443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.931331"
                                 y3="0.420563"
                                 z3="0.177971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.408384"
                                 y3="-0.382569"
                                 z3="1.805134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.891654"
                                 y3="-2.539966"
                                 z3="-0.273548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.003949"
                                 y3="-2.676825"
                                 z3="1.501501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.59199"
                                 y3="1.912868"
                                 z3="0.219894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.016414"
                                 y3="0.708954"
                                 z3="1.331204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.12531"
                                 y3="-1.081035"
                                 z3="1.054533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.923277"
                                 y3="-1.804426"
                                 z3="-0.275964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.628833"
                                 y3="0.564458"
                                 z3="-0.602285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.117153"
                                 y3="-0.101724"
                                 z3="2.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.555275"
                                 y3="0.528521"
                                 z3="-2.268699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.573801"
                                 y3="0.098827"
                                 z3="2.2860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.049229"
                                 y3="0.727357"
                                 z3="-1.966887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrClO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.5919999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrClO2S/c17-10-1-6-16-13(7-10)14(9-21-16)15(19)8-20-12-4-2-11(18)3-5-12/h1-7,14H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,18,13,11,12,8,14,21,16,7,6,10,9,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33BrClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 13.128565 0.000000 6.400259 11.341417 0.000000 7.708974 5.846827 5.927798 0.000000 5.394286 8.388494 4.491763 2.595065 0.000000 5.439108 9.276160 2.718975 3.719075 2.425043 0.000000 4.158521 10.594767 2.627076 4.881353 2.856783 1.509877 0.000000 6.637150 9.519453 1.834243 4.215458 3.332976 1.536257 2.483757 0.000000 4.659875 11.658210 1.750087 5.946933 3.936465 2.462159 1.407869 2.631256 0.000000 5.759100 8.111059 3.957193 2.344821 1.197428 1.536279 2.536637 2.507880 3.658465 0.000000 2.861555 10.967327 3.951862 5.317523 3.086667 2.579211 1.393338 3.823015 2.421241 3.107402 0.000000 7.023327 6.746450 4.938824 1.447722 2.406733 2.546638 3.865403 3.191239 4.957067 1.532013 4.430128 0.000000 4.178104 12.942272 2.795430 7.166953 4.930702 3.770850 2.446772 4.000544 1.386687 4.858178 2.836041 6.235494 0.000000 1.910905 12.329283 4.490631 6.650498 4.268019 3.828329 2.397255 4.852614 2.748990 4.444515 1.402403 5.818957 2.418323 0.000000 2.861528 13.252293 4.063115 7.471599 5.064465 4.307252 2.803748 4.944044 2.396310 5.176567 2.450339 6.599735 1.404302 1.395311 0.000000 8.924088 4.475222 7.103644 1.379919 3.956739 4.919598 6.170346 5.318113 7.241311 3.653345 6.590477 2.418301 8.493605 7.945843 8.805138 0.000000 9.594991 3.995496 7.545447 2.475170 4.940447 5.360585 6.726493 5.714143 7.794655 4.362149 7.199528 2.874562 9.098493 8.595107 9.455029 1.398889 0.000000 9.655825 3.985504 8.101650 2.313989 4.623473 6.029145 7.163721 6.383627 8.207536 4.633733 7.500337 3.656571 9.399495 8.789951 9.660910 1.413626 2.462503 0.000000 10.892620 2.693200 8.887872 3.713475 6.251876 6.758734 8.126832 7.053657 9.190825 5.745706 8.571025 4.272748 10.498285 9.963270 10.847918 2.405530 1.401107 2.819990 0.000000 10.935649 2.697152 9.351730 3.601398 5.996260 7.287643 8.479800 7.593520 9.530741 5.943911 8.813432 4.822736 10.747586 10.120170 11.015678 2.410620 2.826896 1.387924 2.447596 0.000000 11.484715 1.723704 9.683721 4.124271 6.674805 7.581465 8.884342 7.865308 9.950603 6.391056 9.270124 5.048746 11.226140 10.631660 11.536660 2.751519 2.412792 2.407834 1.393214 1.404527 0.000000 5.664909 9.204913 3.319197 4.034647 3.212765 1.123725 2.129341 2.184324 3.086603 2.177895 2.936648 2.649304 4.313667 4.190102 4.758663 5.049628 5.214669 6.301612 6.582824 7.459507 7.560694 0.000000 7.156256 9.097731 2.421738 3.835426 3.142959 2.211295 3.139929 1.107481 3.280808 2.540321 4.391025 3.159728 4.577210 5.416410 5.512642 4.933666 5.504597 5.832376 6.794599 7.051815 7.451290 3.040114 0.000000 7.457300 9.294253 2.426162 4.472836 4.147278 2.205562 3.332060 1.103248 3.471333 3.139285 4.633765 3.345941 4.814342 5.698084 5.792110 5.363899 5.499736 6.535748 6.773772 7.625488 7.709971 2.349334 1.783855 0.000000 2.972990 10.319976 4.792209 4.867888 2.843322 2.844153 2.167155 4.294361 3.418550 2.932063 1.090537 4.070735 3.926350 2.174201 3.436034 6.059663 6.657802 6.941373 7.983785 8.210631 8.653076 3.030337 4.791905 5.022915 0.000000 6.920361 6.690141 5.567441 2.099979 3.007174 2.979683 4.177611 3.901131 5.399082 2.183763 4.509833 1.106138 6.616078 5.906704 6.828470 2.696577 2.805158 3.994783 4.145774 5.016109 5.056632 2.701051 4.095294 3.946437 3.962953 0.000000 7.769412 6.748464 4.692605 2.088336 3.220786 2.722879 4.207140 2.862828 5.083023 2.208002 5.031007 1.103986 6.440805 6.394682 7.007395 2.728770 2.862883 4.021209 4.208042 5.055962 5.110870 2.733288 2.821422 2.698160 4.845451 1.814515 0.000000 5.029479 13.780509 3.015899 8.030932 5.852278 4.626807 3.438064 4.562437 2.165192 5.764457 3.925875 7.110103 1.089847 3.408523 2.168124 9.350479 9.947267 10.243420 11.340536 11.588430 12.070143 5.170774 5.085101 5.302853 5.016136 7.553766 7.209445 0.000000 2.974732 14.300123 4.954064 8.515149 6.056912 5.398265 3.895202 5.986266 3.387786 6.241971 3.437642 7.676680 2.163476 2.167883 1.091477 9.854521 10.526545 10.672452 11.916084 12.033148 12.585199 5.826286 6.531519 6.824306 4.334777 7.887272 8.098113 2.493172 0.000000 9.268616 4.845793 7.042263 2.791355 4.931265 4.870315 6.275281 5.233918 7.321088 4.135140 6.803444 2.608572 8.639044 8.204867 9.030724 2.177787 1.084112 3.451787 2.152661 3.910974 3.393113 4.538441 5.214008 4.885019 6.310522 2.349037 2.412662 9.476808 10.109472 0.000000 9.326069 4.867821 8.008113 2.483792 4.295096 6.043358 7.022677 6.407135 8.023238 4.571803 7.299244 3.930732 9.134276 8.505659 9.351037 2.167379 3.436421 1.090042 3.909486 2.171117 3.412256 6.485685 5.759463 6.728683 6.774834 4.408818 4.420325 9.962760 10.319607 4.337441 0.000000 11.533638 2.844214 9.417717 4.625781 7.095549 7.332183 8.732004 7.596968 9.779000 6.473011 9.199223 4.953341 11.101637 10.598151 11.474779 3.399893 2.164429 3.910857 1.090963 3.433408 2.162204 7.015261 7.437515 7.182373 8.616245 4.696133 4.764206 11.931841 12.548437 2.481325 5.000437 0.000000 11.612770 2.841327 10.187887 4.472319 6.701637 8.185515 9.313643 8.473688 10.345638 6.788799 9.602834 5.783009 11.523358 10.865320 11.761712 3.410302 3.918276 2.158929 3.430230 1.091554 2.169894 8.430662 7.856122 8.565366 8.992114 6.017223 6.053449 12.353544 12.752330 5.002290 2.520007 4.325290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4011632 0.0646649 0.0573576</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-9.98571 -9.97812 -9.96084 -9.96084 -9.95723 -9.95282 -9.94723 -9.93555 -9.92629 -9.92580 -9.92554 -9.92456 -9.92422 -9.92303 -9.91722 -9.18816 -7.70732 -7.01345 -6.99998 -6.99954 -5.73045 -5.72496 -5.71615 -1.02443 -0.99849 -0.83958 -0.83356 -0.79769 -0.78002 -0.75541 -0.73415 -0.71733 -0.70405 -0.68692 -0.66629 -0.64806 -0.59121 -0.58799 -0.57054 -0.54963 -0.54107 -0.51185 -0.50909 -0.48216 -0.46521 -0.46188 -0.45167 -0.44957 -0.43806 -0.42333 -0.41495 -0.40922 -0.40253 -0.39996 -0.39682 -0.37990 -0.37669 -0.36782 -0.36130 -0.35690 -0.35456 -0.34312 -0.33792 -0.33098 -0.32925 -0.30523 -0.30365 -0.30202 -0.27337 -0.27228 -0.25689 -0.24932 -0.24723 -0.24373 -0.23270 -0.20124 -0.19017</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08914 -0.05820 -0.05479 -0.04640 -0.03881 -0.03513 -0.00613 0.02137 0.02654 0.03276 0.03961 0.05006 0.05642 0.06688 0.07772 0.07918 0.09071 0.09504 0.10460 0.11695 0.11862 0.12680 0.13477 0.13985 0.14313 0.15391 0.16198 0.16970 0.17495 0.18355 0.19348 0.19622 0.20538 0.20834 0.21238 0.22010 0.23262 0.24073 0.24974 0.25923 0.26513 0.26872 0.28105 0.28551 0.29456 0.29496 0.30781 0.31469 0.32090 0.32715 0.33534 0.33970 0.34215 0.34618 0.35116 0.35561 0.35612 0.36370 0.36951 0.37417 0.37885 0.38719 0.38989 0.39568 0.39921 0.40493 0.40882 0.41393 0.41697 0.42558 0.42599 0.42968 0.43951 0.43972 0.45483 0.45574 0.46296 0.47312 0.48857 0.49622 0.49855 0.51287 0.52223 0.52683 0.55024 0.55289 0.58692 0.60462 0.61062 0.61344 0.61948 0.62077 0.62362 0.63661 0.65431 0.67722 0.68263 0.68361 0.71437 0.72170 0.73514 0.75557 0.76954 0.77982 0.78912 0.83532 0.84649 0.86721 0.87093 0.89102 0.89180 0.91088 0.92164 0.93866 0.94236 0.94824 0.96712 0.97557 0.99347 1.00691 1.01744 1.02343 1.03660 1.06830 1.10088 1.12116 1.13909 1.15388 1.16568 1.18254 1.20212 1.23961 1.27426 1.29954 1.33283 1.40796 1.43227 1.46077 1.66671 1.79849 5.11176 5.13565 5.23512 5.87051 5.90421 5.90530 7.48477 7.85267 8.85009 22.25266 22.30484 22.44496 22.49856 22.51202 22.54691 22.55650 22.57284 22.59094 22.61097 22.65303 22.68114 22.68607 22.69577 22.77070 22.79221 41.51375 41.55495 191.77219 217.76554</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="251">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="251">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="251">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="251">1.21265 0.79142 1.33927 0.98191 1.35232 0.50435 0.20164 0.54463 0.02812 0.01027 0.02063 0.74381 1.22406 0.97422 1.01013 1.08562 0.92541 1.78350 1.80239 1.80325 0.22826 0.22764 0.22695 0.68561 0.91592 0.93357 0.53091 0.96548 0.94830 0.74101 1.22739 0.97738 1.00741 1.07663 0.85423 1.78983 1.79691 1.81091 0.21197 0.21087 0.20878 0.59508 0.68441 0.86194 0.29002 0.49447 0.88991 1.13230 0.85933 0.94553 0.90283 0.98991 1.31215 1.14587 0.17313 0.45482 0.32008 1.13249 0.85913 0.98250 0.83805 1.34080 0.98021 1.07496 0.39372 0.29146 0.18996 1.17425 0.81392 0.72040 0.63198 0.88662 0.85870 0.91660 0.03271 0.05483 0.17383 1.17432 0.81383 0.75402 0.33242 0.87865 0.92261 0.81193 -0.10822 -0.30843 0.15279 1.17427 0.81416 0.71571 0.81309 0.85025 0.85794 0.96485 0.16200 0.10358 0.31293 1.17431 0.81379 0.74234 0.70397 0.95038 0.86484 0.82100 0.08279 0.04833 0.25540 1.17456 0.81376 0.78831 0.35438 0.92574 0.71828 0.84303 0.05696 0.13915 0.05350 1.17432 0.81394 0.75205 0.53346 0.91613 0.93757 0.78628 0.07264 0.11918 0.20280 1.17433 0.81404 0.74391 0.66514 0.82406 0.96377 0.83620 0.09364 0.18738 0.11683 1.17431 0.81408 0.75013 0.51238 0.91722 0.93033 0.79522 0.05655 0.07657 0.21343 1.17443 0.81400 0.74369 0.66784 0.93121 0.79341 0.84290 0.06012 -0.04548 0.26978 1.17437 0.81407 0.75532 0.52228 0.93807 0.90544 0.78125 0.15148 -0.06767 0.21466 1.17441 0.81404 0.77926 0.26688 0.77401 0.82354 0.95996 -0.06430 0.19024 -0.08898 1.17427 0.81417 0.74771 0.50272 0.92784 0.81615 0.91725 0.03084 0.28123 0.11951 1.17433 0.81409 0.75231 0.54290 0.92170 0.78270 0.93274 0.04089 0.22820 0.17525 1.17435 0.81405 0.75059 0.52318 0.91543 0.77851 0.93470 0.00399 0.21559 0.09054 1.17437 0.81408 0.75485 0.49932 0.93404 0.77326 0.91967 0.04191 0.22601 0.03960 1.17434 0.81402 0.75175 0.60796 0.79399 0.85790 0.95607 -0.05702 0.24929 0.02240 0.50422 0.23601 0.50887 0.19795 0.51045 0.21751 0.51380 0.22538 0.50807 0.25362 0.51351 0.24067 0.51495 0.22985 0.51335 0.23300 0.52028 0.22475 0.51120 0.21784 0.51361 0.23331 0.51304 0.22917</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0486 -2.0738 3.4006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9833</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.4488 -149.8720 -141.6856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7225 -0.3289 0.2907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4466 1.1301 9.3165 3.7225 -0.3289 0.2907</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-126.1484 -40.3845 -15.8245 32.0416 -54.2164 -43.3874 65.4416 -14.9503 -7.3882 -13.2064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17250.7159 -2207.1860 -561.1957 214.3190 -179.0293 -37.5349 172.0288 -181.5794 171.0457 -3304.6664 -2795.8401 -480.6665 38.9447 -48.6139 19.0088</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.428417"
                                 y3="3.589802"
                                 z3="-0.11818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.157441"
                                 y3="2.041147"
                                 z3="0.970323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.96387"
                                 y3="-2.918405"
                                 z3="0.646052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.873796"
                                 y3="-0.287797"
                                 z3="-0.76806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.352234"
                                 y3="-1.531612"
                                 z3="-1.756326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.532934"
                                 y3="-1.599197"
                                 z3="0.392892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.657299"
                                 y3="-0.557113"
                                 z3="0.284902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.161427"
                                 y3="-2.969885"
                                 z3="0.036275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.957191"
                                 y3="-1.103859"
                                 z3="0.443128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.334135"
                                 y3="-1.288996"
                                 z3="-0.531072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.497029"
                                 y3="0.833173"
                                 z3="0.119193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.867444"
                                 y3="-0.676912"
                                 z3="0.195152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.098176"
                                 y3="-0.278178"
                                 z3="0.445186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.646427"
                                 y3="1.653726"
                                 z3="0.121509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.940798"
                                 y3="1.119559"
                                 z3="0.286156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.077365"
                                 y3="0.249643"
                                 z3="-0.271362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.365131"
                                 y3="0.452005"
                                 z3="1.100622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.028136"
                                 y3="0.593498"
                                 z3="-1.263241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.614272"
                                 y3="1.00018"
                                 z3="1.476951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.270248"
                                 y3="1.139026"
                                 z3="-0.888019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.547838"
                                 y3="1.335193"
                                 z3="0.481844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.184417"
                                 y3="-1.613819"
                                 z3="1.448078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.172252"
                                 y3="-3.112187"
                                 z3="-1.055904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.661046"
                                 y3="-3.814288"
                                 z3="0.532609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.508374"
                                 y3="1.279525"
                                 z3="-0.024253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.521302"
                                 y3="0.190017"
                                 z3="0.802106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.257601"
                                 y3="-1.439293"
                                 z3="0.908383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.100841"
                                 y3="-0.701315"
                                 z3="0.558363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.81671"
                                 y3="1.774141"
                                 z3="0.28019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.644963"
                                 y3="0.197589"
                                 z3="1.8837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.777657"
                                 y3="0.426409"
                                 z3="-2.314542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.848554"
                                 y3="1.161431"
                                 z3="2.532973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.009829"
                                 y3="1.40659"
                                 z3="-1.647729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrClO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.5919999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrClO2S/c17-10-1-6-16-13(7-10)14(9-21-16)15(19)8-20-12-4-2-11(18)3-5-12/h1-7,14H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,18,13,11,12,8,14,21,16,7,6,10,9,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33BrClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 10.753770 0.000000 6.574764 12.181374 0.000000 6.600877 6.030162 6.557298 0.000000 6.194781 8.751825 4.553958 2.734768 0.000000 5.547951 9.439711 2.777382 3.830586 2.453113 0.000000 4.237217 10.175946 2.722730 4.659623 3.229487 1.536814 0.000000 6.682710 10.621873 1.903491 4.911576 2.924932 1.549505 2.475716 0.000000 4.756587 11.563046 1.825870 6.011102 4.244560 2.474855 1.419044 2.621517 0.000000 5.792041 8.334732 4.149165 2.435883 1.249175 1.545009 2.568765 2.546814 3.756311 0.000000 2.919390 9.766904 4.062455 4.598685 3.702692 2.630744 1.409270 3.818737 2.447263 3.099122 0.000000 6.062792 6.895854 5.345016 1.446352 2.454872 2.579055 3.527920 3.802239 4.849832 1.531614 3.688604 0.000000 4.250500 12.484198 2.880589 7.076755 5.379751 3.802470 2.461987 4.004621 1.408404 4.966983 2.847339 5.984156 0.000000 1.963000 10.844083 4.613057 5.918928 4.952207 3.888703 2.427526 4.856981 2.793616 4.478477 1.412243 5.080583 2.438154 0.000000 2.924532 12.152564 4.170020 7.037807 5.679381 4.360799 2.832949 4.950849 2.436332 5.262162 2.466151 6.080400 1.415531 1.409908 0.000000 7.314734 4.625828 7.775421 1.408591 4.140065 5.011417 5.817788 6.156699 7.199128 3.751426 5.618444 2.441289 8.223838 6.880057 8.084462 0.000000 7.581790 4.113875 8.079638 2.502670 5.090746 5.357177 6.160631 6.586729 7.514613 4.402054 5.955956 2.886654 8.519996 7.180859 8.372421 1.416368 0.000000 8.117215 4.108168 8.935940 2.379719 4.893553 6.202917 6.958138 7.259279 8.340153 4.807210 6.674304 3.705513 9.325669 7.870230 9.116970 1.416342 2.459155 0.000000 8.598571 2.794279 9.467323 3.769505 6.444395 6.761662 7.531393 7.984175 8.886267 5.810268 7.241684 4.300507 9.850400 8.396636 9.629725 2.445810 1.415087 2.831536 0.000000 9.070045 2.797991 10.202208 3.685932 6.284788 7.444587 8.191375 8.542087 9.588957 6.118154 7.838278 4.884217 10.549413 8.988390 10.278352 2.445404 2.838338 1.407563 2.458184 0.000000 9.274505 1.824227 10.420780 4.206536 6.931005 7.665239 8.422819 8.841097 9.813055 6.519968 8.068670 5.102632 10.767634 9.206835 10.492678 2.801602 2.434567 2.430006 1.404998 1.411405 0.000000 5.879317 9.119958 3.173412 4.002783 3.311721 1.111347 2.153830 2.187841 2.993035 2.178422 3.078417 2.580262 4.255260 4.300945 4.788718 4.959007 5.008667 6.276480 6.360709 7.395823 7.413066 0.000000 6.882872 10.849222 2.478729 4.942726 2.510234 2.190177 2.925992 1.101464 3.076764 2.641618 4.129430 4.090899 4.341187 5.125760 5.231983 6.282984 6.929406 7.226334 8.329695 8.572736 9.041220 3.080721 0.000000 7.639874 10.594500 2.473555 5.159747 3.487524 2.223187 3.415123 1.099884 3.553408 3.044537 4.740113 4.043546 4.932096 5.831802 5.929617 6.294001 6.617125 7.417577 7.965582 8.636917 8.859331 2.430498 1.810428 0.000000 3.005457 8.755889 4.909316 3.801161 3.498461 2.908892 2.188343 4.299724 3.449009 2.869321 1.094187 3.085497 3.941255 2.175441 3.450142 4.706456 5.069633 5.714776 6.310185 6.834877 7.074558 3.262536 4.559843 5.126434 0.000000 5.292045 6.891540 5.459250 2.126728 3.205097 2.754746 3.305935 4.215271 4.675455 2.167168 3.160750 1.113451 5.650233 4.469409 5.564601 2.772968 2.871431 4.089785 4.226604 5.129291 5.165275 2.565265 4.648869 4.568340 2.447341 0.000000 6.950136 6.850213 5.433263 2.125113 3.114605 2.842250 4.061208 3.846171 5.246239 2.151335 4.459167 1.114516 6.477549 5.851105 6.734615 2.748790 2.838247 4.064979 4.188262 5.096678 5.126973 2.507026 4.291956 3.781574 3.989035 1.791113 0.000000 5.100319 13.545216 3.080556 8.094767 6.252493 4.658256 3.457392 4.575803 2.184161 5.898062 3.941445 6.977787 1.094163 3.429462 2.176093 9.264569 9.551378 10.372606 10.888183 11.609502 11.825606 5.078925 4.883848 5.422457 5.035268 6.686304 7.403634 0.000000 3.026428 12.995236 5.058346 8.030834 6.703425 5.453701 3.926404 5.993861 3.430342 6.332423 3.454218 7.119888 2.180718 2.179405 1.093496 9.040624 9.312752 10.034793 10.527898 11.166410 11.374810 5.856652 6.240466 6.968773 4.347308 6.553796 7.795297 2.507189 0.000000 7.238824 4.959378 7.410658 2.803949 5.022262 4.785997 5.589249 6.045432 6.881675 4.112917 5.473347 2.602983 7.889986 6.693821 7.806788 2.198630 1.093883 3.460224 2.165127 3.932029 3.418483 4.258535 6.542281 6.038403 4.696922 2.383241 2.356990 8.891211 8.755379 0.000000 8.170591 4.982034 8.937793 2.554678 4.604503 6.295685 7.009499 7.234215 8.353103 4.798981 6.742418 3.998153 9.321639 7.909341 9.124448 2.167081 3.440084 1.093569 3.924864 2.184175 3.432085 6.553016 7.036139 7.461184 5.823689 4.513671 4.496529 10.349400 10.029999 4.354376 0.000000 9.024071 2.923480 9.892641 4.673999 7.259392 7.274916 8.021537 8.511234 9.329530 6.500249 7.738971 4.969321 10.264929 8.844333 10.043971 3.439878 2.180702 3.925159 1.093651 3.446957 2.174010 6.728726 8.968588 8.434105 6.853020 4.760741 4.722077 11.280876 10.917798 2.491257 5.018514 0.000000 9.807468 2.928118 11.110432 4.555385 7.008614 8.372106 9.094520 9.421190 10.488829 6.982764 8.707322 5.846480 11.428321 9.820110 11.123783 3.439805 3.931806 2.176249 3.446212 1.093495 2.180279 8.394288 9.365685 9.531725 7.692542 6.132347 6.100528 12.489133 11.988286 5.025436 2.527447 4.345910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2719207 0.0808848 0.0657256</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 228 228 229 229 230 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12403 NPrTT= 61535 LenC2= 10130 LenP2D= 31628.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 251 RedAO= T EigKep= 6.31D-04 NBF= 251</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.28815093206</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.28981865140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001667719334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.54538481767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255566166270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.51939932434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025985493330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63118229929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111782974953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63276717958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001584880287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63294726141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180081832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63302838476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081123345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63303261463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004229877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63303288486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63303294050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63303294659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63303294684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63303294688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.63303294685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1637.63303295</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.623852829720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.222489936164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.274507717569e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=508329760.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      210631 IEndB=      210631 NGot=   939524096 MDV=   439195715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   439195715 LenY=   439132273</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31626 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.91213708e-02 -8.15883982e-01 1.33788999e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">35 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005769259 0.019060507 -0.002881870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047380332 0.003783589 0.005710457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013016953 -0.047534189 0.004508417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009596013 -0.000541267 0.000474387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011025698 0.030214399 -0.068783781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003002862 0.016324657 0.011452834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000845331 0.001779697 -0.001882279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020486211 -0.007319394 -0.000177306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009024551 0.012552398 0.000731395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007192994 -0.027816854 0.075504638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988036 0.003696503 0.000377477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007890173 0.001236135 -0.015132503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011562106 -0.001452007 -0.002738444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002802579 0.000339565 0.000991002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010479773 -0.002713258 -0.001936204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001311177 0.001754081 -0.014666219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002166093 -0.000329982 0.002675720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001607036 -0.000356752 0.001446371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108840 -0.000745413 0.007086389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005886392 0.001361356 -0.005974452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023797253 -0.001781004 -0.003841519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003279516 -0.002818878 -0.007002439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815753 0.001981355 0.000671864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560480 0.000596610 -0.000970418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711964 0.002020816 0.000112400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003568264 0.000564819 0.004948167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004353202 -0.002305020 0.005424048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001987029 -0.001820178 -0.000472597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001255496 0.001259536 -0.000405692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003960209 -0.001215544 0.005112819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779415 -0.000023765 -0.001052174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001563220 -0.000063359 0.001600232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522241 0.000310841 -0.000910720</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075504638</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014366435</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65681411704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683880126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024684221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683821459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000586666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683903213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000817539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683906920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683908148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683908239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683908247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65683908246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1637.65683908</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.622649824618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.183632965312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.255692135067e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=508329760.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      210631 IEndB=      210631 NGot=   939524096 MDV=   439195715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   439195715 LenY=   439132273</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31626 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="251">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                     <array dataType="xsd:string" dictRef="x:label" size="251">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="251">-100.706212 -88.108159 -18.816744 -18.790146 -10.024448 -9.993975 -9.987078 -9.974901 -9.972124 -9.959050 -9.958315 -9.952575 -9.951439 -9.939563 -9.936221 -9.935069 -9.933914 -9.932743 -9.931801 -9.925839 -9.185219 -7.709240 -7.011023 -6.997175 -6.996944 -5.732266 -5.727931 -5.718299 -1.003864 -0.983300 -0.832038 -0.817124 -0.790059 -0.770463 -0.751645 -0.732129 -0.714398 -0.703145 -0.686717 -0.669159 -0.654189 -0.590538 -0.587505 -0.571862 -0.551152 -0.544728 -0.511964 -0.509229 -0.476416 -0.464900 -0.463152 -0.449422 -0.446927 -0.438162 -0.429625 -0.416835 -0.410820 -0.402937 -0.397005 -0.392550 -0.373635 -0.371420 -0.362394 -0.358260 -0.354081 -0.351395 -0.344531 -0.337557 -0.330746 -0.321594 -0.309706 -0.307016 -0.300090 -0.272660 -0.272394 -0.263173 -0.254239 -0.250594 -0.249603 -0.231880 -0.209537 -0.199477 -0.099916 -0.067978 -0.061229 -0.059314 -0.055583 -0.046805 -0.027272 -0.018989 0.018206 0.024493 0.031661 0.044934 0.050359 0.063049 0.070754 0.080108 0.082483 0.086925 0.103766 0.113421 0.119049 0.122044 0.124953 0.136332 0.140895 0.147954 0.148717 0.153255 0.163301 0.184750 0.186857 0.190479 0.192238 0.204041 0.207271 0.214719 0.227820 0.233753 0.241068 0.249291 0.255650 0.260298 0.274967 0.280595 0.286305 0.295253 0.310740 0.311796 0.319843 0.321655 0.332726 0.335287 0.340349 0.341319 0.343796 0.351519 0.354334 0.361251 0.366664 0.368603 0.375482 0.380846 0.382876 0.385419 0.389214 0.395213 0.399130 0.407895 0.409950 0.411449 0.418727 0.425371 0.431639 0.432732 0.444415 0.447350 0.458278 0.466677 0.474372 0.481227 0.496247 0.505962 0.516001 0.530022 0.536801 0.561888 0.570826 0.586925 0.594880 0.601286 0.606777 0.611732 0.616989 0.622698 0.641565 0.673571 0.677628 0.682876 0.711947 0.718880 0.738082 0.744455 0.757199 0.780346 0.784261 0.802988 0.835504 0.845400 0.857167 0.883007 0.893521 0.908242 0.923775 0.928998 0.941607 0.956258 0.959538 0.970932 0.983223 1.008340 1.014652 1.028540 1.035825 1.066677 1.095753 1.105873 1.126207 1.157971 1.159230 1.171805 1.206776 1.223588 1.259601 1.297171 1.337155 1.398671 1.419957 1.450794 1.676097 1.782738 5.109325 5.131383 5.205449 5.871736 5.902669 5.906347 7.439676 7.628345 8.800769 22.246031 22.280105 22.445271 22.488857 22.510342 22.540920 22.548777 22.560207 22.573161 22.600195 22.635994 22.660088 22.667058 22.673242 22.750805 22.766666 41.515371 41.541097 191.730505 217.702047</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.622649824618D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8280.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T14:24:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.012801 -0.015012 0.270856 -0.235950 -0.083263 -0.263832 0.576084 -0.768780 -0.457158 0.132334 -0.308369 -0.419306 -0.240227 -0.251923 -0.189269 0.370958 -0.331674 -0.365108 -0.200942 -0.177104 -0.170714 0.259764 0.293183 0.272043 0.260823 0.238313 0.245816 0.255203 0.253650 0.254971 0.270963 0.253078 0.257794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="251">1.21443 0.78665 1.36855 0.93755 1.35292 0.53574 0.18246 0.55113 0.02797 0.00921 0.02033 0.74383 1.22402 0.97456 1.01045 1.08745 0.92876 1.78632 1.79948 1.80175 0.22866 0.22806 0.22738 0.71349 0.87638 0.91070 0.65496 0.92082 0.94190 0.74106 1.22732 0.97833 1.00706 1.08201 0.87090 1.79393 1.79168 1.80939 0.21164 0.21199 0.20934 0.64184 0.61237 0.83796 0.47142 0.40615 0.87399 1.13232 0.85934 0.94591 0.90704 1.01381 1.26428 1.15575 0.20577 0.41623 0.33807 1.13257 0.85907 0.98505 0.85652 1.29350 0.99614 1.06775 0.40897 0.34212 0.19161 1.17428 0.81398 0.72211 0.63472 0.87747 0.85599 0.91276 0.06978 0.05897 0.14957 1.17438 0.81390 0.75468 0.35687 0.87769 0.90463 0.80273 -0.24065 -0.22171 0.19002 1.17435 0.81417 0.71741 0.81864 0.77750 0.89613 0.96092 0.12722 0.13758 0.30660 1.17441 0.81386 0.73653 0.72760 0.93742 0.84369 0.80041 0.06375 0.03445 0.26014 1.17465 0.81374 0.78852 0.38365 0.88474 0.70211 0.85856 0.08942 0.14623 0.02213 1.17434 0.81396 0.75013 0.55139 0.93465 0.90756 0.78750 0.17701 0.00596 0.21863 1.17434 0.81407 0.74225 0.65932 0.82407 0.93822 0.85545 0.08662 0.17345 0.14165 1.17435 0.81410 0.75140 0.54056 0.93796 0.90449 0.77851 0.14728 -0.00573 0.23118 1.17451 0.81399 0.74518 0.67428 0.94138 0.75868 0.82816 0.04525 -0.02040 0.26880 1.17440 0.81410 0.75604 0.53204 0.92350 0.91804 0.76974 0.06858 0.02096 0.21825 1.17446 0.81407 0.77731 0.29199 0.78413 0.80985 0.93973 -0.03876 0.15955 -0.07378 1.17432 0.81418 0.74820 0.51977 0.90873 0.82192 0.90768 0.09048 0.24730 0.08161 1.17435 0.81411 0.75162 0.55172 0.88464 0.79904 0.94197 0.05472 0.20605 0.17980 1.17438 0.81407 0.75185 0.53706 0.88057 0.79022 0.94348 0.00171 0.19078 0.12230 1.17439 0.81411 0.75556 0.51401 0.90931 0.78963 0.91397 0.10555 0.20298 0.00304 1.17448 0.81403 0.74807 0.64575 0.77631 0.82901 0.93496 0.00427 0.20872 -0.01760 0.51037 0.23304 0.50578 0.17676 0.51023 0.22656 0.51301 0.23741 0.50761 0.24842 0.50505 0.25459 0.51274 0.23320 0.51161 0.23319 0.51622 0.23313 0.50951 0.22344 0.51141 0.23372 0.51099 0.22936</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.013059 -0.058972 0.221627 -0.238526 -0.133296 -0.269631 0.587461 -0.730519 -0.392246 0.136265 -0.321141 -0.409439 -0.274107 -0.229822 -0.195634 0.361459 -0.314182 -0.358028 -0.206420 -0.182551 -0.118000 0.256592 0.317459 0.263219 0.249584 0.243968 0.240354 0.254055 0.255201 0.250648 0.267047 0.254868 0.259647</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">-4.68721417e-01 -6.98462438e-01 1.16977566e+00</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">-1.1914 -1.7753 2.9733</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6622</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.8363 -149.7923 -147.3487</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7897 -4.1374 -5.0566</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1772 0.8668 3.3104 -3.7897 -4.1374 -5.0566</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-185.4625 -117.6595 -53.7300 5.7768 -42.5570 -55.6202 45.8377 -18.7413 -21.9757 -14.2353</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14314.7597 -3234.4651 -681.5513 -1185.9091 -432.0450 -946.7758 -51.3064 -67.9320 -39.3531 -3119.1590 -2405.1433 -695.9566 -61.2126 -25.5126 -268.7383</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1637.6568391</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.052E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.805E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1056427,0.6444458,2.4611969,-2.8175207,-3.0760287,-3.75949</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C16H12Br1Cl1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4687214 -0.6984624 1.1697757</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.42841675"
                        y3="3.5898023"
                        z3="-0.11818044">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000192 -0.000001182 -0.000004771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002424 0.000000840 0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010178 0.000013495 0.000004755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006062 0.000004122 -0.000000944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005001 -0.000000524 -0.000024242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026013 -0.000030641 0.000017061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012507 0.000009012 -0.000003834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027286 0.000017287 -0.000001472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007461 -0.000018950 -0.000001109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035792 0.000001230 0.000020242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006472 -0.000001483 -0.000000945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013776 0.000010056 0.000001143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001105 0.000005458 -0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007230 0.000000874 -0.000002055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000773 0.000002335 -0.000003982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011167 -0.000010076 -0.000009906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002099 0.000006307 0.000012323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007477 -0.000006010 0.000006164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000858 -0.000000603 -0.000002105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003122 0.000001721 0.000001027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005512 -0.000001431 -0.000001789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001689 0.000005306 -0.000000132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005635 -0.000001009 0.000002452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003122 -0.000001078 0.000001829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002513 0.000000919 -0.000000404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005593 0.000000262 -0.000002817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001204 -0.000003145 -0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000428 0.000001244 -0.000000351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001216 -0.000001644 -0.000003612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000295 0.000000844 -0.000001133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002358 -0.000002330 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003070 0.000001211 0.000001039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000069 -0.000002416 0.000001220</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.15744112"
                        y3="2.04114709"
                        z3="0.97032289"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.9638699"
                        y3="-2.91840488"
                        z3="0.64605221"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.87379634"
                        y3="-0.28779689"
                        z3="-0.76806045"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.35223362"
                        y3="-1.5316124"
                        z3="-1.75632644"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53293375"
                        y3="-1.59919689"
                        z3="0.39289248"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.65729881"
                        y3="-0.55711317"
                        z3="0.28490175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16142665"
                        y3="-2.96988493"
                        z3="0.03627547"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.95719069"
                        y3="-1.10385893"
                        z3="0.44312756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.33413507"
                        y3="-1.28899644"
                        z3="-0.53107191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49702875"
                        y3="0.83317268"
                        z3="0.11919288"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86744377"
                        y3="-0.67691215"
                        z3="0.19515245"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.09817604"
                        y3="-0.27817812"
                        z3="0.44518635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.64642684"
                        y3="1.65372605"
                        z3="0.12150889"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.9407981"
                        y3="1.11955947"
                        z3="0.28615611"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.0773654"
                        y3="0.24964298"
                        z3="-0.27136183"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36513091"
                        y3="0.45200493"
                        z3="1.10062183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02813583"
                        y3="0.59349816"
                        z3="-1.26324064"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6142717"
                        y3="1.00017955"
                        z3="1.4769514"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.27024778"
                        y3="1.13902569"
                        z3="-0.88801896"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.54783847"
                        y3="1.3351928"
                        z3="0.48184439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.18441737"
                        y3="-1.61381915"
                        z3="1.44807757"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.17225215"
                        y3="-3.11218652"
                        z3="-1.05590355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6610463"
                        y3="-3.81428779"
                        z3="0.53260911"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.50837392"
                        y3="1.27952463"
                        z3="-0.02425253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.52130176"
                        y3="0.19001743"
                        z3="0.80210582"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.25760074"
                        y3="-1.43929343"
                        z3="0.90838315"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.10084148"
                        y3="-0.70131521"
                        z3="0.55836296"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.81670976"
                        y3="1.77414149"
                        z3="0.28018971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.64496274"
                        y3="0.19758891"
                        z3="1.88369996"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.77765687"
                        y3="0.42640903"
                        z3="-2.31454218"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.84855418"
                        y3="1.16143088"
                        z3="2.53297325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.00982937"
                        y3="1.40658984"
                        z3="-1.64772924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.5919999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H12BrClO2S/c17-10-1-6-16-13(7-10)14(9-21-16)15(19)8-20-12-4-2-11(18)3-5-12/h1-7,14H,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,18,13,11,12,8,14,21,16,7,6,10,9,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33BrClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H12BrClO2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.42842"
                        y3="3.5898"
                        z3="-0.11818"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.15744"
                        y3="2.04115"
                        z3="0.97032"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.96387"
                        y3="-2.91841"
                        z3="0.64605"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.8738"
                        y3="-0.2878"
                        z3="-0.76806"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.35223"
                        y3="-1.53161"
                        z3="-1.75633"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53293"
                        y3="-1.5992"
                        z3="0.39289"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6573"
                        y3="-0.55711"
                        z3="0.2849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.16143"
                        y3="-2.96989"
                        z3="0.03628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.95719"
                        y3="-1.10386"
                        z3="0.44313"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.33414"
                        y3="-1.2890"
                        z3="-0.53107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49703"
                        y3="0.83317"
                        z3="0.11919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86744"
                        y3="-0.67691"
                        z3="0.19515"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.09818"
                        y3="-0.27818"
                        z3="0.44519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.64643"
                        y3="1.65373"
                        z3="0.12151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.9408"
                        y3="1.11956"
                        z3="0.28616"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.07736"
                        y3="0.24964"
                        z3="-0.27136"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36513"
                        y3="0.45201"
                        z3="1.10062"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02814"
                        y3="0.5935"
                        z3="-1.26324"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.61427"
                        y3="1.00018"
                        z3="1.47695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.27025"
                        y3="1.13903"
                        z3="-0.88802"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.54784"
                        y3="1.33519"
                        z3="0.48184"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.18442"
                        y3="-1.61382"
                        z3="1.44808"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.17225"
                        y3="-3.11219"
                        z3="-1.0559"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.66105"
                        y3="-3.81429"
                        z3="0.53261"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.50837"
                        y3="1.27953"
                        z3="-0.02425"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.5213"
                        y3="0.19002"
                        z3="0.80211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2576"
                        y3="-1.43929"
                        z3="0.90838"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.10084"
                        y3="-0.70132"
                        z3="0.55836"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.81671"
                        y3="1.77414"
                        z3="0.28019"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.64496"
                        y3="0.19759"
                        z3="1.8837"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.77766"
                        y3="0.42641"
                        z3="-2.31454"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.84855"
                        y3="1.16143"
                        z3="2.53297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.00983"
                        y3="1.40659"
                        z3="-1.64773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H12BrClO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.5919999999998</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/C16H12BrClO2S/c17-10-1-6-16-13(7-10)14(9-21-16)15(19)8-20-12-4-2-11(18)3-5-12/h1-7,14H,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,18,13,11,12,8,14,21,16,7,6,10,9,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33BrClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27172.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000290264-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290264</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">79 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">78.9183361 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000143 0.000041 0.101183 0.029989</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.888398e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1667.6342103451</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">251</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">571</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">251</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.428417"
                                 y3="3.589802"
                                 z3="-0.11818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.157441"
                                 y3="2.041147"
                                 z3="0.970323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.96387"
                                 y3="-2.918405"
                                 z3="0.646052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.873796"
                                 y3="-0.287797"
                                 z3="-0.76806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.352234"
                                 y3="-1.531612"
                                 z3="-1.756326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.532934"
                                 y3="-1.599197"
                                 z3="0.392892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.657299"
                                 y3="-0.557113"
                                 z3="0.284902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.161427"
                                 y3="-2.969885"
                                 z3="0.036275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.957191"
                                 y3="-1.103859"
                                 z3="0.443128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.334135"
                                 y3="-1.288996"
                                 z3="-0.531072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.497029"
                                 y3="0.833173"
                                 z3="0.119193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.867444"
                                 y3="-0.676912"
                                 z3="0.195152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.098176"
                                 y3="-0.278178"
                                 z3="0.445186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.646427"
                                 y3="1.653726"
                                 z3="0.121509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.940798"
                                 y3="1.119559"
                                 z3="0.286156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.077365"
                                 y3="0.249643"
                                 z3="-0.271362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.365131"
                                 y3="0.452005"
                                 z3="1.100622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.028136"
                                 y3="0.593498"
                                 z3="-1.263241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.614272"
                                 y3="1.00018"
                                 z3="1.476951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.270248"
                                 y3="1.139026"
                                 z3="-0.888019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.547838"
                                 y3="1.335193"
                                 z3="0.481844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.184417"
                                 y3="-1.613819"
                                 z3="1.448078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.172252"
                                 y3="-3.112187"
                                 z3="-1.055904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.661046"
                                 y3="-3.814288"
                                 z3="0.532609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.508374"
                                 y3="1.279525"
                                 z3="-0.024253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.521302"
                                 y3="0.190017"
                                 z3="0.802106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.257601"
                                 y3="-1.439293"
                                 z3="0.908383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.100841"
                                 y3="-0.701315"
                                 z3="0.558363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.81671"
                                 y3="1.774141"
                                 z3="0.28019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.644963"
                                 y3="0.197589"
                                 z3="1.8837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.777657"
                                 y3="0.426409"
                                 z3="-2.314542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.848554"
                                 y3="1.161431"
                                 z3="2.532973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.009829"
                                 y3="1.40659"
                                 z3="-1.647729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrClO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.5919999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrClO2S/c17-10-1-6-16-13(7-10)14(9-21-16)15(19)8-20-12-4-2-11(18)3-5-12/h1-7,14H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,18,13,11,12,8,14,21,16,7,6,10,9,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33BrClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 10.753770 0.000000 6.574764 12.181374 0.000000 6.600877 6.030163 6.557298 0.000000 6.194781 8.751825 4.553958 2.734768 0.000000 5.547951 9.439711 2.777382 3.830586 2.453112 0.000000 4.237216 10.175946 2.722730 4.659623 3.229487 1.536814 0.000000 6.682710 10.621873 1.903491 4.911576 2.924932 1.549505 2.475717 0.000000 4.756587 11.563046 1.825870 6.011102 4.244560 2.474855 1.419044 2.621517 0.000000 5.792040 8.334732 4.149165 2.435882 1.249175 1.545009 2.568766 2.546815 3.756312 0.000000 2.919389 9.766904 4.062455 4.598685 3.702692 2.630744 1.409270 3.818737 2.447264 3.099122 0.000000 6.062792 6.895854 5.345016 1.446351 2.454871 2.579055 3.527920 3.802240 4.849833 1.531614 3.688605 0.000000 4.250499 12.484197 2.880589 7.076754 5.379751 3.802470 2.461986 4.004621 1.408403 4.966983 2.847339 5.984156 0.000000 1.963000 10.844083 4.613057 5.918928 4.952207 3.888703 2.427526 4.856981 2.793616 4.478477 1.412242 5.080583 2.438154 0.000000 2.924531 12.152563 4.170020 7.037806 5.679380 4.360799 2.832949 4.950848 2.436331 5.262161 2.466151 6.080400 1.415531 1.409908 0.000000 7.314734 4.625828 7.775421 1.408591 4.140065 5.011417 5.817788 6.156699 7.199128 3.751425 5.618444 2.441289 8.223838 6.880056 8.084462 0.000000 7.581790 4.113875 8.079638 2.502670 5.090746 5.357178 6.160632 6.586730 7.514613 4.402054 5.955956 2.886654 8.519996 7.180859 8.372421 1.416369 0.000000 8.117215 4.108168 8.935940 2.379720 4.893554 6.202918 6.958139 7.259279 8.340154 4.807210 6.674305 3.705513 9.325670 7.870231 9.116970 1.416342 2.459155 0.000000 8.598571 2.794279 9.467324 3.769505 6.444395 6.761663 7.531393 7.984176 8.886267 5.810268 7.241685 4.300508 9.850400 8.396636 9.629725 2.445810 1.415087 2.831536 0.000000 9.070046 2.797991 10.202208 3.685933 6.284789 7.444588 8.191376 8.542088 9.588958 6.118154 7.838279 4.884217 10.549413 8.988390 10.278352 2.445405 2.838338 1.407563 2.458183 0.000000 9.274505 1.824227 10.420780 4.206536 6.931005 7.665239 8.422819 8.841097 9.813055 6.519967 8.068669 5.102631 10.767633 9.206835 10.492677 2.801602 2.434567 2.430006 1.404997 1.411404 0.000000 5.879317 9.119957 3.173413 4.002783 3.311720 1.111348 2.153831 2.187842 2.993035 2.178422 3.078418 2.580262 4.255260 4.300945 4.788718 4.959007 5.008667 6.276481 6.360709 7.395823 7.413065 0.000000 6.882872 10.849222 2.478730 4.942726 2.510234 2.190177 2.925993 1.101464 3.076765 2.641618 4.129431 4.090899 4.341188 5.125760 5.231983 6.282984 6.929407 7.226334 8.329695 8.572736 9.041219 3.080722 0.000000 7.639874 10.594500 2.473555 5.159747 3.487524 2.223187 3.415123 1.099884 3.553409 3.044538 4.740113 4.043546 4.932097 5.831802 5.929617 6.294001 6.617126 7.417577 7.965582 8.636917 8.859331 2.430498 1.810428 0.000000 3.005456 8.755889 4.909316 3.801160 3.498461 2.908892 2.188343 4.299724 3.449010 2.869321 1.094187 3.085498 3.941255 2.175441 3.450142 4.706455 5.069634 5.714776 6.310186 6.834877 7.074557 3.262537 4.559843 5.126435 0.000000 5.292045 6.891540 5.459250 2.126727 3.205097 2.754747 3.305935 4.215271 4.675455 2.167168 3.160750 1.113451 5.650233 4.469410 5.564601 2.772967 2.871430 4.089785 4.226604 5.129291 5.165274 2.565264 4.648869 4.568340 2.447342 0.000000 6.950136 6.850212 5.433263 2.125112 3.114605 2.842250 4.061208 3.846172 5.246240 2.151335 4.459167 1.114516 6.477549 5.851105 6.734615 2.748790 2.838247 4.064979 4.188262 5.096678 5.126972 2.507027 4.291956 3.781575 3.989035 1.791112 0.000000 5.100318 13.545215 3.080556 8.094766 6.252492 4.658256 3.457392 4.575802 2.184160 5.898062 3.941444 6.977787 1.094162 3.429462 2.176092 9.264569 9.551378 10.372606 10.888183 11.609502 11.825605 5.078925 4.883848 5.422457 5.035268 6.686304 7.403634 0.000000 3.026428 12.995236 5.058345 8.030834 6.703424 5.453700 3.926404 5.993861 3.430342 6.332423 3.454218 7.119888 2.180717 2.179405 1.093497 9.040624 9.312752 10.034794 10.527898 11.166410 11.374809 5.856652 6.240467 6.968773 4.347308 6.553796 7.795297 2.507188 0.000000 7.238824 4.959377 7.410659 2.803949 5.022262 4.785997 5.589250 6.045433 6.881675 4.112917 5.473348 2.602983 7.889986 6.693821 7.806788 2.198630 1.093883 3.460224 2.165127 3.932029 3.418483 4.258535 6.542282 6.038404 4.696922 2.383241 2.356989 8.891211 8.755380 0.000000 8.170591 4.982033 8.937793 2.554679 4.604503 6.295685 7.009500 7.234215 8.353103 4.798980 6.742419 3.998152 9.321639 7.909341 9.124448 2.167081 3.440084 1.093569 3.924864 2.184175 3.432084 6.553016 7.036139 7.461184 5.823689 4.513671 4.496529 10.349399 10.030000 4.354376 0.000000 9.024070 2.923480 9.892641 4.673999 7.259391 7.274916 8.021536 8.511234 9.329530 6.500248 7.738971 4.969321 10.264929 8.844332 10.043971 3.439878 2.180701 3.925159 1.093651 3.446957 2.174010 6.728726 8.968588 8.434105 6.853020 4.760741 4.722076 11.280876 10.917797 2.491257 5.018514 0.000000 9.807468 2.928118 11.110431 4.555385 7.008614 8.372106 9.094520 9.421190 10.488829 6.982763 8.707322 5.846479 11.428321 9.820110 11.123782 3.439805 3.931805 2.176248 3.446211 1.093494 2.180279 8.394288 9.365685 9.531724 7.692542 6.132346 6.100527 12.489133 11.988286 5.025435 2.527447 4.345910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H12BrClO2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.8870"
                                 y3="3.369751"
                                 z3="0.157218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.538051"
                                 y3="0.880672"
                                 z3="-0.718204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.984935"
                                 y3="-3.068133"
                                 z3="-0.601536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.035182"
                                 y3="-0.961541"
                                 z3="0.921168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.311574"
                                 y3="-1.998177"
                                 z3="1.868311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.451564"
                                 y3="-1.969434"
                                 z3="-0.303636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.480548"
                                 y3="-0.830985"
                                 z3="-0.220421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.206443"
                                 y3="-3.277248"
                                 z3="0.043846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.82064"
                                 y3="-1.260545"
                                 z3="-0.402954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.248107"
                                 y3="-1.763272"
                                 z3="0.643064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.200359"
                                 y3="0.540205"
                                 z3="-0.054976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.017106"
                                 y3="-1.263593"
                                 z3="-0.060779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.883305"
                                 y3="-0.336621"
                                 z3="-0.429565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.271854"
                                 y3="1.459769"
                                 z3="-0.081999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.605202"
                                 y3="1.04222"
                                 z3="-0.270873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.291264"
                                 y3="-0.535424"
                                 z3="0.447027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.622545"
                                 y3="-0.365226"
                                 z3="-0.919496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.249401"
                                 y3="-0.273386"
                                 z3="1.456648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.922624"
                                 y3="0.068033"
                                 z3="-1.272419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.542223"
                                 y3="0.157867"
                                 z3="1.1047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.862778"
                                 y3="0.322809"
                                 z3="-0.259888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.085272"
                                 y3="-2.019435"
                                 z3="-1.351694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.251144"
                                 y3="-3.413443"
                                 z3="1.135942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.773686"
                                 y3="-4.164903"
                                 z3="-0.440444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.178861"
                                 y3="0.897405"
                                 z3="0.106877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.761417"
                                 y3="-0.371853"
                                 z3="-0.676568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.351622"
                                 y3="-2.060652"
                                 z3="-0.7643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.917275"
                                 y3="-0.669325"
                                 z3="-0.561489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.419291"
                                 y3="1.77217"
                                 z3="-0.283807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.897953"
                                 y3="-0.557826"
                                 z3="-1.716022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.964632"
                                 y3="-0.413113"
                                 z3="2.503201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.190836"
                                 y3="0.203368"
                                 z3="-2.323998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.287773"
                                 y3="0.361737"
                                 z3="1.878213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H12BrClO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.5919999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12BrClO2S/c17-10-1-6-16-13(7-10)14(9-21-16)15(19)8-20-12-4-2-11(18)3-5-12/h1-7,14H,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,20,17,18,13,11,12,8,14,21,16,7,6,10,9,1,2,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33BrClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2719207 0.0808848 0.0657256</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12403 NPrTT= 61535 LenC2= 10130 LenP2D= 31628.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 251 RedAO= T EigKep= 6.31D-04 NBF= 251</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.33285874655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.29927410539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033584641161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.54877127639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249497171001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.56377919916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015007922771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65465625911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090877059950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65635894112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001702682011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65665014650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291205376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65675381515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103668654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65676112303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007307877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65676179313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000670096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65676193255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65676194945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65676195066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65676195079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.65676195084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1637.65676195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.622650315248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.183634093738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.255692806193e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=508330168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      211039 IEndB=      211039 NGot=   939524096 MDV=   439195307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   439195307 LenY=   439131865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31626 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523511 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=508129280.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 31626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.79D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 100 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.31D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.35D-01 1.49D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.09D-03 4.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.43D-07 3.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.92D-11 4.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.43D-15 7.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 220.75 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">289.031 -28.421 227.777 -5.366 3.772 145.455</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">477.104 -64.035 409.461 -12.945 7.473 303.129</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2813.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T14:37:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.013064 -0.058958 0.221643 -0.238584 -0.133339 -0.269538 0.587762 -0.730542 -0.392270 0.136207 -0.321220 -0.409466 -0.274166 -0.229868 -0.195592 0.361698 -0.314358 -0.358011 -0.206401 -0.182563 -0.118013 0.256541 0.317439 0.263205 0.249555 0.243957 0.240363 0.254056 0.255185 0.250670 0.267039 0.254861 0.259642</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br Cl S O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.013064 -0.058958 0.221643 -0.238584 -0.133339 -0.012997 0.587762 -0.149898 -0.392270 0.136207 -0.071665 0.074854 -0.020110 -0.229868 0.059593 0.361698 -0.063688 -0.090971 0.048461 0.077079 -0.118013</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">5.06266845e-01 -6.58821416e-01 -1.17702040e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.89031039e+02 -2.84210633e+01 2.27776957e+02 -5.36558538e+00 3.77212794e+00 1.45454503e+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">-5.2153 -3.9074 -1.8210 -0.0019 -0.0013 -0.0005 8.9202 19.8216 30.5994</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">8.5195 19.6602 30.5842 40.1134 68.2629 76.9173 107.9780 125.7925 147.5005 157.3020 166.6770 195.4263 217.8492 243.6151 260.2127 291.3219 297.0285 316.6374 376.0630 382.5130 415.5908 422.7808 453.1415 471.6888 497.9967 510.3576 517.7881 558.3697 587.6990 624.0461 626.6390 664.8740 693.5976 697.9567 721.6839 732.6878 784.3562 800.4544 816.3998 826.7065 827.5195 873.4795 899.9925 926.1916 940.5537 951.5506 956.8770 964.4061 991.8251 996.2990 1029.4309 1040.5520 1069.9488 1072.3395 1074.6049 1109.4318 1131.6075 1149.1897 1175.3116 1187.7671 1201.6229 1219.9768 1245.8792 1260.4543 1267.2183 1289.9418 1307.9622 1349.4487 1359.6285 1376.7182 1389.5557 1404.4245 1437.3401 1441.4319 1453.8590 1475.3910 1566.3740 1582.3191 1585.1552 1605.8024 1662.7193 2914.2573 2954.8197 2962.4614 3047.4436 3132.7162 3152.4726 3153.1442 3156.4204 3163.4121 3174.5050 3175.9943 3182.7164</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">16.0036 4.4793 7.2407 7.5223 7.1131 9.3111 9.0798 8.7470 4.5595 3.6168 4.9402 6.2118 5.1282 20.0268 6.6452 7.5467 5.6959 7.0852 9.6259 5.3203 3.0063 3.2614 4.7251 5.3909 2.7233 6.9232 4.2878 3.3864 7.4337 7.1861 4.8651 4.9713 6.2058 3.5112 5.2202 4.3134 4.7572 1.3336 1.3462 1.6729 3.6472 1.4297 3.6239 1.3654 1.9223 1.3688 1.3611 2.6079 3.9921 3.5058 4.7969 3.5369 2.1322 2.5377 2.4872 1.3136 1.7085 1.3348 1.1749 2.1160 1.0877 4.0617 1.2730 1.2728 1.3885 1.2598 1.3627 1.7564 6.6653 4.2251 3.7290 3.6987 1.4068 1.6162 1.1555 2.2338 7.7165 7.4777 7.3220 6.7647 9.2494 1.0556 1.0824 1.1009 1.0574 1.1089 1.0893 1.0881 1.0924 1.0887 1.0966 1.0967 1.0979</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0007 0.0010 0.0040 0.0071 0.0195 0.0325 0.0624 0.0815 0.0584 0.0527 0.0809 0.1398 0.1434 0.7003 0.2651 0.3774 0.2961 0.4185 0.8021 0.4586 0.3059 0.3435 0.5716 0.7067 0.3979 1.0624 0.6773 0.6221 1.5127 1.6488 1.1256 1.2948 1.7590 1.0078 1.6019 1.3643 1.7244 0.5035 0.5286 0.6736 1.4715 0.6427 1.7294 0.6901 1.0020 0.7302 0.7343 1.4291 2.3138 2.0503 2.9951 2.2563 1.4381 1.7193 1.6922 0.9526 1.2890 1.0386 0.9563 1.7589 0.9253 3.5617 1.1642 1.1914 1.3137 1.2350 1.3735 1.8844 7.2596 4.7182 4.2423 4.2982 1.7123 1.9785 1.4390 2.8649 11.1548 11.0308 10.8398 10.2774 15.0661 5.2821 5.5681 5.6928 5.7856 6.4118 6.3782 6.3738 6.4123 6.4190 6.5109 6.5180 6.5522</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0269 0.1770 0.1148 0.4981 1.2171 2.0342 1.4587 0.0277 3.3045 6.9079 5.5936 0.4831 0.5791 0.4139 3.3804 1.1356 0.8975 1.5390 8.4202 9.6027 0.1201 8.5392 2.4962 0.2690 21.6301 12.7872 7.0072 3.1103 6.1290 0.9655 9.9460 36.2824 2.5621 0.2692 4.0750 12.7961 5.8959 20.9949 39.3493 74.4094 9.7109 11.7475 11.5192 0.0273 1.3988 0.2743 0.8568 19.9644 22.7555 118.7724 88.5918 24.3827 27.1193 51.0854 37.1080 14.2461 16.6161 14.3986 41.0096 5.4810 1.2627 309.6088 12.0545 5.4872 7.9663 0.2201 26.8374 28.9769 8.3296 1.5796 22.3620 2.7267 99.4142 93.0799 31.2295 189.1244 4.5627 4.0238 14.4551 23.4100 86.7718 78.9421 21.9345 23.3822 11.8169 7.2970 3.0485 13.6523 3.2768 1.6749 5.2894 4.0711 0.7825</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">35 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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