<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184320</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.6001"
                        y3="0.00297"
                        z3="-0.83644"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.43391"
                        y3="-2.69138"
                        z3="-0.2573"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.43448"
                        y3="2.69241"
                        z3="-0.24536"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.02762"
                        y3="-0.00522"
                        z3="2.35044"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.51127"
                        y3="2.68742"
                        z3="0.05645"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-3.5106"
                        y3="-2.68839"
                        z3="0.04491"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.0584"
                        y3="-0.0010"
                        z3="0.20686"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="4.0659"
                        y3="-0.00456"
                        z3="2.10217"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.55579"
                        y3="0.00044"
                        z3="-0.21518"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91548"
                        y3="0.00098"
                        z3="-0.34636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26984"
                        y3="-1.20796"
                        z3="-0.15876"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.27015"
                        y3="1.20842"
                        z3="-0.15358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73264"
                        y3="-0.00173"
                        z3="0.79373"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51265"
                        y3="0.00435"
                        z3="-1.61639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66625"
                        y3="1.21308"
                        z3="-0.0218"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.66596"
                        y3="-1.21351"
                        z3="-0.0270"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.36534"
                        y3="-0.00045"
                        z3="0.0442"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.13247"
                        y3="-0.00126"
                        z3="0.6740"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.90288"
                        y3="0.00485"
                        z3="-1.74193"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.71323"
                        y3="0.00203"
                        z3="-0.59985"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88443"
                        y3="0.00662"
                        z3="-2.50967"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.35537"
                        y3="0.00755"
                        z3="-2.73766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 2 Br 1 Cl 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.20339999999976</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/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/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-23559.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=000184320.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">000184320</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">79 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 14 15 16 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">20 11 12 13 15 16 17 18 10 11 12 13 14 16 15 18 19 21 17 17 20 20 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.9016 1.7056 1.7056 1.7089 1.7011 1.7011 1.7009 1.7062 1.4771 1.4047 1.4047 1.4027 1.4034 1.4023 1.4023 1.405 1.3959 1.0921 1.402 1.402 1.4 1.4004 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">10 10 11 9 9 13 2 2 9 3 3 9 4 4 10 10 10 19 5 5 12 6 6 11 7 7 15 8 8 13 14 14 20 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 9 9 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 12 12 13 14 14 9 16 16 9 15 15 10 18 18 19 21 21 12 17 17 11 17 17 15 16 16 13 20 20 20 22 22 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">120.6765 120.6707 118.6514 120.5358 120.2778 119.1864 119.7837 119.336 120.8799 119.7808 119.3379 120.8809 120.004 119.254 120.742 120.3427 119.6995 119.9578 120.1151 120.0198 119.8652 120.1136 120.0206 119.8657 120.0737 120.0744 119.8518 118.279 122.324 119.397 120.1971 119.5983 120.2045 121.6551 118.2101 120.1348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 2 2 9 9 3 3 9 9 4 4 10 10 10 10 21 21 5 5 12 12 6 6 11 11 8 8 13 13 14 14 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">13 14 13 14 2 16 2 16 3 15 3 15 4 18 4 18 19 21 19 21 6 17 6 17 5 17 5 17 8 20 8 20 20 22 20 22 7 16 7 16 7 15 7 15 1 19 1 19 1 18 1 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-90.2011 89.8047 90.2398 -89.7544 -0.583 179.6535 178.9849 -0.7787 0.5672 -179.6531 -179.0007 0.779 -0.0188 179.9985 179.9755 -0.0072 -179.9995 0.0028 0.0062 -179.9916 0.4521 -179.4898 -179.7833 0.2748 -0.4364 179.5051 179.7829 -0.2755 0.0129 -179.9796 179.9956 0.0031 -0.0013 -179.9962 179.9965 0.0015 -0.1689 179.6981 179.8895 -0.2435 0.1689 -179.698 -179.8892 0.2439 0.0036 -179.9903 179.9958 0.0019 -179.9969 -0.0028 -0.002 179.9921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 11476 NPrTT= 53379 LenC2= 9205 LenP2D= 27211.</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= 261 RedAO= T EigKep= 1.72D-04 NBF= 261</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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 5 out of a maximum of 121</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="60">0.01069 0.01722 0.01741 0.02022 0.02037 0.02041 0.02044 0.02052 0.02054 0.02058 0.02060 0.02060 0.02061 0.02065 0.02086 0.02091 0.02104 0.02118 0.02247 0.15723 0.15998 0.16558 0.19222 0.22383 0.24033 0.24929 0.24995 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25032 0.25245 0.25646 0.31835 0.33130 0.34389 0.34575 0.34943 0.35177 0.35227 0.35477 0.35754 0.35801 0.41608 0.41657 0.41817 0.42109 0.44920 0.45049 0.45186 0.45275 0.45367 0.45890 0.48622 0.50128</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41697644D-06.</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">0.00086794 0.00000067</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.67797 3.40756 3.40758 3.41504 3.39553 3.39554 3.39451 3.39998 2.82997 2.67683 2.67683 2.67408 2.67287 2.67106 2.67106 2.67707 2.65975 2.06734 2.67448 2.67448 2.67562 2.66635 2.06487 2.11357 2.11356 2.05591 2.12143 2.09202 2.06974 2.07074 2.08991 2.12251 2.07074 2.08990 2.12252 2.07260 2.09475 2.11583 2.11138 2.08187 2.08993 2.10189 2.09546 2.08583 2.10189 2.09546 2.08584 2.09471 2.09472 2.09376 2.09633 2.10934 2.07751 2.09166 2.10266 2.08887 2.11890 2.06403 2.10025 -1.57944 1.56212 1.58052 -1.56110 0.02307 -3.12572 -3.13631 -0.00191 -0.02313 3.12571 3.13624 0.00190 -0.00011 3.14153 3.14151 -0.00004 -3.14155 0.00005 0.00001 -3.14157 -0.00607 3.13552 -3.14038 0.00120 0.00614 -3.13544 3.14041 -0.00117 0.00010 -3.14151 -3.14153 0.00003 0.00002 -3.14158 -3.14158 0.00001 0.00081 -3.14118 -3.14079 0.00040 -0.00082 3.14117 3.14078 -0.00041 -0.00003 3.14156 3.14159 0.00000 3.14157 -0.00002 -0.00002 3.14157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00010 0.00009 0.00009 0.00011 -0.00024 -0.00024 -0.00025 -0.00011 -0.00017 0.00013 0.00013 0.00006 0.00014 -0.00009 -0.00009 -0.00025 -0.00001 0.00000 0.00005 0.00005 0.00007 0.00009 0.00003 0.00009 0.00009 -0.00019 0.00013 0.00003 -0.00016 -0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00011 0.00001 -0.00012 0.00011 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00012 -0.00001 0.00012 0.00009 -0.00007 -0.00003 0.00010 0.00009 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 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="111">-0.00059 0.00029 0.00029 0.00038 -0.00004 -0.00004 0.00000 0.00007 -0.00053 0.00002 0.00002 -0.00007 0.00002 -0.00031 -0.00031 -0.00057 -0.00009 -0.00002 -0.00007 -0.00007 0.00008 0.00009 0.00001 0.00026 0.00026 -0.00052 0.00030 -0.00006 -0.00023 -0.00022 -0.00013 0.00034 -0.00022 -0.00013 0.00034 -0.00010 -0.00018 0.00028 -0.00005 0.00010 -0.00005 -0.00011 0.00014 -0.00002 -0.00011 0.00014 -0.00002 0.00006 0.00006 -0.00011 -0.00044 0.00029 0.00015 0.00025 -0.00025 0.00000 0.00049 -0.00010 -0.00040 -0.00001 -0.00001 0.00002 0.00002 0.00011 -0.00052 0.00008 -0.00055 -0.00011 0.00052 -0.00008 0.00055 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00038 0.00074 0.00025 -0.00010 0.00039 -0.00074 -0.00025 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00042 -0.00043 -0.00006 -0.00005 -0.00042 0.00043 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00031 0.00016 0.00016 0.00019 -0.00077 -0.00077 -0.00082 -0.00038 -0.00028 0.00035 0.00035 0.00020 0.00036 0.00000 0.00000 -0.00023 0.00004 0.00000 0.00019 0.00019 0.00010 0.00019 0.00010 0.00027 0.00027 -0.00054 0.00044 0.00017 -0.00060 -0.00019 -0.00016 0.00036 -0.00019 -0.00016 0.00036 -0.00002 -0.00028 0.00031 0.00017 0.00004 -0.00021 0.00016 -0.00007 -0.00008 0.00015 -0.00007 -0.00008 0.00000 0.00000 -0.00001 -0.00007 -0.00035 0.00043 0.00039 -0.00027 -0.00012 0.00014 0.00055 -0.00070 -0.00007 -0.00007 0.00010 0.00009 -0.00100 0.00104 -0.00115 0.00088 0.00100 -0.00103 0.00115 -0.00088 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00173 -0.00200 -0.00033 -0.00005 -0.00173 0.00200 0.00033 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00022 -0.00142 0.00145 0.00025 0.00021 0.00141 -0.00145 -0.00025 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">-0.00090 0.00044 0.00045 0.00057 -0.00081 -0.00080 -0.00083 -0.00030 -0.00082 0.00037 0.00037 0.00013 0.00038 -0.00031 -0.00031 -0.00080 -0.00006 -0.00002 0.00012 0.00012 0.00018 0.00028 0.00011 0.00053 0.00053 -0.00107 0.00073 0.00010 -0.00084 -0.00041 -0.00028 0.00070 -0.00041 -0.00028 0.00070 -0.00013 -0.00046 0.00058 0.00012 0.00013 -0.00026 0.00004 0.00007 -0.00011 0.00004 0.00007 -0.00011 0.00006 0.00006 -0.00012 -0.00052 -0.00006 0.00058 0.00064 -0.00053 -0.00012 0.00064 0.00046 -0.00109 -0.00009 -0.00009 0.00012 0.00012 -0.00089 0.00051 -0.00107 0.00033 0.00089 -0.00052 0.00107 -0.00033 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00134 -0.00126 -0.00008 -0.00015 -0.00134 0.00127 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00100 0.00102 0.00019 0.00016 0.00099 -0.00102 -0.00019 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.67707 3.40801 3.40803 3.41561 3.39473 3.39474 3.39368 3.39968 2.82915 2.67719 2.67719 2.67421 2.67325 2.67075 2.67075 2.67628 2.65969 2.06731 2.67460 2.67460 2.67580 2.66663 2.06498 2.11410 2.11409 2.05485 2.12216 2.09212 2.06890 2.07033 2.08963 2.12321 2.07033 2.08962 2.12322 2.07247 2.09430 2.11642 2.11151 2.08200 2.08967 2.10194 2.09553 2.08572 2.10193 2.09552 2.08573 2.09476 2.09478 2.09364 2.09582 2.10928 2.07809 2.09230 2.10214 2.08875 2.11954 2.06449 2.09916 -1.57953 1.56203 1.58064 -1.56098 0.02218 -3.12521 -3.13738 -0.00158 -0.02224 3.12519 3.13732 0.00156 -0.00012 3.14153 3.14150 -0.00003 -3.14156 0.00005 0.00001 -3.14157 -0.00591 3.13686 3.14154 0.00113 0.00598 -3.13678 -3.14151 -0.00109 0.00011 -3.14151 -3.14154 0.00003 0.00002 -3.14157 -3.14159 0.00001 0.00065 3.14101 -3.13977 0.00058 -0.00066 -3.14102 3.13976 -0.00060 -0.00003 3.14157 3.14159 0.00000 3.14157 -0.00002 -0.00002 3.14157</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">0.000253 0.000079 0.003809 0.000868</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.577623e-06</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 14 15 16 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">20 11 12 13 15 16 17 18 10 11 12 13 14 16 15 18 19 21 17 17 20 20 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.9463 1.8032 1.8032 1.8072 1.7968 1.7968 1.7963 1.7992 1.4976 1.4165 1.4165 1.4151 1.4144 1.4135 1.4135 1.4166 1.4075 1.094 1.4153 1.4153 1.4159 1.411 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">10 10 11 9 9 13 2 2 9 3 3 9 4 4 10 10 10 19 5 5 12 6 6 11 7 7 15 8 8 13 14 14 20 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 9 9 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 12 12 13 14 14 9 16 16 9 15 15 10 18 18 19 21 21 12 17 17 11 17 17 15 16 16 13 20 20 20 22 22 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">121.0985 121.0983 117.7952 121.5491 119.8637 118.5871 118.6447 119.743 121.611 118.6447 119.7427 121.6113 118.7511 120.0206 121.2283 120.9733 119.2825 119.7441 120.4297 120.061 119.5093 120.4297 120.0608 119.5096 120.0178 120.0187 119.9635 120.111 120.8565 119.0325 119.8431 120.4737 119.6832 121.4041 118.2603 120.3356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 2 2 9 9 3 3 9 9 4 4 10 10 10 10 21 21 5 5 12 12 6 6 11 11 8 8 13 13 14 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">13 14 13 14 2 16 2 16 3 15 3 15 4 18 4 18 19 21 19 21 6 17 6 17 5 17 5 17 8 20 8 20 20 22 20 22 7 16 7 16 7 15 7 15 1 19 1 19 1 18 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-90.4955 89.503 90.5571 -89.4445 1.3217 -179.0908 -179.6972 -0.1096 -1.3253 179.0898 179.6935 0.1087 -0.0063 179.9962 179.9952 -0.0022 -179.9977 0.0028 0.0008 -179.9987 -0.3476 179.652 180.0693 0.0689 0.3517 -179.6474 -180.0679 -0.067 0.006 -179.9955 -179.9966 0.0019 0.0009 -179.9992 -179.9995 0.0003 0.0467 180.0236 -179.9542 0.0227 -0.0471 -180.024 179.9533 -0.0236 -0.0016 179.9984 179.9999 -0.0001 179.9987 -0.0013 -0.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.600099"
                                 y3="0.002971"
                                 z3="-0.836442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.433909"
                                 y3="-2.691375"
                                 z3="-0.257304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.434478"
                                 y3="2.692414"
                                 z3="-0.245364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.027621"
                                 y3="-0.005215"
                                 z3="2.350436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.511268"
                                 y3="2.68742"
                                 z3="0.056454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-3.510602"
                                 y3="-2.688387"
                                 z3="0.044914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-5.058396"
                                 y3="-0.000996"
                                 z3="0.206863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="4.065902"
                                 y3="-0.004556"
                                 z3="2.102171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.555787"
                                 y3="0.000443"
                                 z3="-0.215178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.915482"
                                 y3="0.000984"
                                 z3="-0.346355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.269838"
                                 y3="-1.207958"
                                 z3="-0.158757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.270147"
                                 y3="1.208422"
                                 z3="-0.153577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.732635"
                                 y3="-0.00173"
                                 z3="0.793733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.512651"
                                 y3="0.004349"
                                 z3="-1.616388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.666249"
                                 y3="1.213079"
                                 z3="-0.021795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.665962"
                                 y3="-1.213505"
                                 z3="-0.027002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.365339"
                                 y3="-0.000451"
                                 z3="0.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.132475"
                                 y3="-0.001259"
                                 z3="0.6740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.902882"
                                 y3="0.004853"
                                 z3="-1.741927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.713225"
                                 y3="0.002027"
                                 z3="-0.599853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.884429"
                                 y3="0.006618"
                                 z3="-2.509668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.355375"
                                 y3="0.007552"
                                 z3="-2.737662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Br 1 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.20339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3184592 0.0827936 0.0756327</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="261">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="261">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|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="261">-100.74057 -100.73867 -100.73867 -100.73821 -100.73821 -100.73378 -100.73229 -10.00424 -10.00073 -10.00070 -10.00016 -10.00015 -9.99491 -9.99366 -9.98864 -9.96750 -9.95831 -9.94230 -9.94162 -9.22182 -9.21999 -9.21997 -9.21945 -9.21944 -9.21504 -9.21352 -7.04763 -7.04576 -7.04576 -7.04509 -7.04509 -7.04059 -7.03925 -7.03367 -7.03242 -7.03180 -7.03180 -7.03138 -7.03138 -7.03063 -7.03063 -7.03019 -7.03019 -7.02699 -7.02588 -7.02542 -7.02420 -0.91062 -0.88694 -0.87568 -0.86244 -0.83175 -0.82981 -0.81888 -0.80947 -0.78174 -0.77230 -0.72433 -0.69225 -0.67740 -0.67460 -0.60614 -0.57983 -0.57751 -0.56460 -0.51966 -0.50463 -0.48506 -0.47871 -0.45374 -0.44423 -0.43742 -0.43180 -0.42923 -0.42290 -0.41384 -0.40427 -0.39862 -0.37986 -0.37322 -0.36553 -0.35702 -0.34096 -0.32791 -0.32523 -0.31979 -0.31811 -0.31775 -0.30936 -0.30489 -0.29389 -0.29224 -0.29060 -0.28493 -0.27427 -0.26544 -0.24221 -0.24063 -0.23714 -0.23389 -0.08231 -0.07907 -0.07591 -0.06984 -0.06642 -0.06019 -0.00453 -0.00309 0.01421 0.03224 0.04251 0.04378 0.04820 0.05253 0.05434 0.05991 0.07419 0.10554 0.12657 0.15062 0.16808 0.17068 0.18204 0.19174 0.21421 0.21989 0.22754 0.24559 0.24913 0.26582 0.27529 0.29706 0.29948 0.31030 0.31637 0.32015 0.32352 0.32959 0.33781 0.34836 0.35297 0.35326 0.35804 0.36200 0.36586 0.37031 0.38282 0.39337 0.39832 0.39913 0.40460 0.40738 0.41523 0.44019 0.44669 0.44982 0.45441 0.46365 0.48086 0.48291 0.49793 0.50213 0.51064 0.52593 0.54133 0.55344 0.56714 0.58446 0.58655 0.60563 0.61867 0.63141 0.63885 0.65627 0.66054 0.66437 0.67029 0.68208 0.69624 0.69943 0.71206 0.71732 0.73262 0.74113 0.74367 0.74791 0.76051 0.76940 0.78620 0.80971 0.82260 0.86084 0.89145 0.91190 0.91646 0.92853 0.94267 0.95919 0.97406 0.98470 1.01796 1.03790 1.03842 1.07852 1.13402 1.14681 1.15491 1.18462 1.20653 1.23298 1.26172 1.31803 1.41735 5.81342 5.81428 5.83450 5.84245 5.84246 5.84791 5.85748 5.86507 5.86509 5.87158 5.87420 5.88159 5.88331 5.88511 5.88878 5.89896 5.89898 5.90180 5.94150 5.96508 5.98874 7.84240 8.66488 8.83787 8.84226 8.90947 8.97003 8.99413 9.00506 22.19202 22.38596 22.52001 22.52945 22.54017 22.57748 22.63727 22.64376 22.66017 22.66480 22.77639 22.78969 217.55574 217.69947 217.76330 217.83538 217.90810 217.92080 217.93587</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="261">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2422 0.0050 -1.9230</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0107 -3.9970 -0.0200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6530 -2.0633 5.7163 0.0107 -3.9970 -0.0200</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.3789 0.0672 -70.8845 -2.7753 0.0623 -30.2482 10.7607 0.0828 -16.4291 -0.0382</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10207.4366 -2454.0079 -1204.3971 -0.2679 -98.9362 -0.4995 -0.9931 -64.4364 -1.5037 -2151.3649 -1903.1749 -645.1959 -0.5360 -9.0052 -0.0524</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.677604"
                                 y3="0.002965"
                                 z3="-0.892071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.386988"
                                 y3="-2.769906"
                                 z3="-0.208967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.387971"
                                 y3="2.771091"
                                 z3="-0.197352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.019955"
                                 y3="-0.005982"
                                 z3="2.446639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.597659"
                                 y3="2.782312"
                                 z3="0.035866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-3.596668"
                                 y3="-2.783247"
                                 z3="0.024356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-5.200769"
                                 y3="-0.000987"
                                 z3="0.149602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 x3="4.228119"
                                 y3="-0.005079"
                                 z3="2.133478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.56436"
                                 y3="0.000547"
                                 z3="-0.198502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.927251"
                                 y3="0.001094"
                                 z3="-0.331793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.293873"
                                 y3="-1.212578"
                                 z3="-0.146999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.294309"
                                 y3="1.213186"
                                 z3="-0.141958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.772048"
                                 y3="-0.001761"
                                 z3="0.803422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.519576"
                                 y3="0.004497"
                                 z3="-1.61621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.703693"
                                 y3="1.225267"
                                 z3="-0.035303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.703252"
                                 y3="-1.225601"
                                 z3="-0.040377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.409499"
                                 y3="-0.000403"
                                 z3="0.015331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.182344"
                                 y3="-0.001302"
                                 z3="0.669433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.918779"
                                 y3="0.005032"
                                 z3="-1.768608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.749307"
                                 y3="0.002125"
                                 z3="-0.627968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.87716"
                                 y3="0.006747"
                                 z3="-2.501709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.367698"
                                 y3="0.007683"
                                 z3="-2.764811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Br 1 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.20339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.703336 0.000000 6.703458 5.541009 0.000000 5.730686 4.083015 4.084736 0.000000 9.727093 6.418371 3.218169 5.908364 0.000000 9.727020 3.218177 6.418377 5.907102 5.565571 0.000000 10.928133 5.564887 5.564874 6.631274 3.213978 3.214000 0.000000 3.354850 5.867753 5.869256 3.223413 8.568099 8.567024 9.635336 0.000000 6.280379 2.776145 2.776153 3.083320 4.122384 4.122386 4.649458 5.329730 0.000000 4.783280 3.069325 3.069326 2.779987 5.324017 5.324025 6.146899 4.119870 1.497555 0.000000 7.115769 1.803206 4.085684 3.679216 4.615195 2.792709 4.101190 6.095164 1.416515 2.537822 0.000000 7.115818 4.085676 1.803215 3.680084 2.792705 4.615192 4.101177 6.095817 1.416515 2.537820 2.425770 0.000000 4.257709 3.653628 3.654577 1.807159 6.097045 6.096451 7.003403 2.793089 2.542176 1.415062 3.430634 3.431090 0.000000 4.220613 3.648648 3.647730 4.093467 6.052413 6.053009 6.948464 4.625631 2.520456 1.414421 3.399316 3.398866 2.432776 0.000000 8.513178 4.621547 2.788978 4.641289 1.796839 4.107207 2.788060 7.366640 2.470489 3.843210 2.818361 1.413466 4.716070 4.671782 0.000000 8.513137 2.788975 4.621549 4.640580 4.107206 1.796843 2.788074 7.366086 2.470486 3.843209 1.413466 2.818354 4.715728 4.672116 2.450873 0.000000 9.132296 4.105610 4.105611 5.052856 2.789145 2.789146 1.796295 7.925893 2.853163 4.350621 2.443685 2.443679 5.241138 5.192083 1.415272 1.415273 0.000000 2.943575 4.601835 4.602676 2.799002 7.356518 7.355973 8.399214 1.799191 3.845921 2.467367 4.708532 4.708901 1.416647 2.826481 6.053640 6.053344 6.624217 0.000000 2.894725 4.589211 4.588521 4.623198 7.309814 7.310285 8.343058 4.115914 3.820669 2.455736 4.675321 4.675012 2.816092 1.407479 6.008786 6.009033 6.574920 2.452254 0.000000 1.946299 4.996864 4.996966 4.111281 7.883402 7.883348 8.983790 2.802659 4.334993 2.837555 5.209654 5.209696 2.440992 2.438920 6.594584 6.594550 7.187652 1.415877 1.410973 0.000000 5.063122 3.816351 3.814737 4.950424 5.845259 5.846384 6.631043 5.719618 2.717128 2.170502 3.427069 3.426251 3.424147 1.093989 4.515580 4.516214 4.971015 3.920469 2.169251 3.429308 0.000000 2.973692 5.324002 5.322905 5.715881 8.003658 8.004444 9.050552 4.973301 4.695431 3.446070 5.483814 5.483329 3.908768 2.175971 6.767164 6.767567 7.325275 3.439254 1.092683 2.170658 2.504396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3004633 0.0795157 0.0724742</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= 243 243 244 244 244 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 11476 NPrTT= 53379 LenC2= 9079 LenP2D= 26796.</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= 261 RedAO= T EigKep= 2.35D-04 NBF= 261</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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= 243 243 243 243 243 MxSgAt= 22 MxSgA2= 22.</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">-3690.73933669616</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.73053339688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008803299275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.88477592033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154242523447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.90821819194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023442271613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99224914504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084030953096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99696778525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004718640215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99801561071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001047825457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99809463918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079028472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99810754647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012907287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99810786267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99810789851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99810790353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99810790403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99810790420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.99810790408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000126</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">-3690.99810790</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">3.672553393853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.381198807586e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.912815149894e+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=593747658.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226089 IEndB=      226089 NGot=   939524096 MDV=   354768672</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   354768672 LenY=   354700110</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=  34191 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">-9.52767709e-02 1.96827619e-03 -7.56564006e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">35 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017509062 0.000005361 -0.001545861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026969904 -0.041985268 -0.002426441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026955067 0.042012718 -0.002242375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024340193 -0.000106843 0.043096453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026140049 0.044208152 0.002421398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026131752 -0.044225236 0.002231832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050243610 -0.000015736 0.004832861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032449905 -0.000088785 0.037189151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002016819 0.000007035 -0.000954433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843044 0.000001498 -0.002535021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015595736 0.031883248 0.001328776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015577673 -0.031899079 0.001200154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011170354 0.000083078 -0.032896653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003484010 0.000004747 -0.004504592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016585666 -0.027475783 -0.001569730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016596906 0.027480297 -0.001446885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033384320 0.000015948 -0.003037640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015738068 0.000053405 -0.022166311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574587 0.000034415 -0.012004877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004358505 0.000012393 -0.005120204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000860107 -0.000000857 -0.000791196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001133794 -0.000004707 0.000941594</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050243610</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019819123</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">-3691.03123765236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126142017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023767817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125862895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002791222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126262497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003996013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126263812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126266853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126266968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126266984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126266995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03126266976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000196</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">-3691.03126267</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.670864343826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.367927537999e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.847447499889e+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=593747658.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226089 IEndB=      226089 NGot=   939524096 MDV=   354768672</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   354768672 LenY=   354700110</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=  34191 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="261">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                     <array dataType="xsd:string" dictRef="x:label" size="261">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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="261">-100.742523 -100.741179 -100.741178 -100.740364 -100.740363 -100.732900 -100.732273 -10.022170 -10.019006 -10.018978 -10.017625 -10.017622 -10.008451 -10.007842 -9.999926 -9.985267 -9.972202 -9.952272 -9.951940 -9.221314 -9.219989 -9.219975 -9.219203 -9.219190 -9.211766 -9.211125 -7.047938 -7.046593 -7.046591 -7.045572 -7.045571 -7.037983 -7.037577 -7.033209 -7.032175 -7.031848 -7.031846 -7.031185 -7.031182 -7.030881 -7.030879 -7.030242 -7.030241 -7.023762 -7.023077 -7.022970 -7.022104 -0.892887 -0.866459 -0.848608 -0.839667 -0.811320 -0.807484 -0.802169 -0.795637 -0.776981 -0.770496 -0.729111 -0.698631 -0.690094 -0.684162 -0.609628 -0.584139 -0.582440 -0.566404 -0.512554 -0.504796 -0.481451 -0.476178 -0.447171 -0.439556 -0.432791 -0.426520 -0.424802 -0.420984 -0.404724 -0.400157 -0.390848 -0.371153 -0.367825 -0.365212 -0.350639 -0.333150 -0.323053 -0.318736 -0.318581 -0.317770 -0.313576 -0.307134 -0.303335 -0.293288 -0.292949 -0.291679 -0.288237 -0.276570 -0.266852 -0.253458 -0.248363 -0.246213 -0.243543 -0.108094 -0.096422 -0.092301 -0.090351 -0.085967 -0.079563 -0.053614 -0.039264 -0.032551 -0.008504 -0.004898 0.011793 0.038358 0.041973 0.043084 0.048298 0.056300 0.099898 0.123190 0.142522 0.166158 0.172524 0.179398 0.185134 0.203524 0.204209 0.225067 0.238880 0.240858 0.260584 0.275861 0.289329 0.291801 0.304449 0.309862 0.316205 0.320950 0.322861 0.331044 0.334564 0.339065 0.347043 0.348053 0.353863 0.359807 0.367486 0.378317 0.380747 0.388862 0.395177 0.395604 0.399267 0.410226 0.435086 0.439600 0.442234 0.449355 0.460067 0.476804 0.480704 0.486975 0.491184 0.503786 0.514371 0.529619 0.550694 0.553315 0.576132 0.585497 0.595985 0.612214 0.629087 0.630916 0.650730 0.651119 0.660984 0.670097 0.676199 0.688526 0.693828 0.702671 0.704448 0.728279 0.732709 0.735139 0.742253 0.756965 0.771364 0.781734 0.802905 0.815130 0.853671 0.877898 0.894971 0.895434 0.910445 0.921182 0.940641 0.953309 0.959628 0.999241 1.010543 1.011903 1.074612 1.124846 1.139966 1.150992 1.170089 1.196142 1.222397 1.242069 1.292030 1.401234 5.803222 5.813574 5.833277 5.836557 5.842934 5.844210 5.849699 5.861661 5.863496 5.866947 5.873443 5.878762 5.880169 5.880803 5.885874 5.895158 5.896075 5.900615 5.939809 5.963429 5.985750 7.608851 8.625468 8.784570 8.788603 8.858725 8.917106 8.932130 8.942683 22.173800 22.367778 22.498443 22.511730 22.523922 22.559170 22.617580 22.619473 22.634388 22.642214 22.749663 22.759106 217.505664 217.650409 217.688804 217.765400 217.839519 217.840564 217.857324</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="261">137.016823 137.016816 137.016820 137.016801 137.016805 137.016812 137.016807 15.955410 15.954393 15.955951 15.954705 15.955101 15.955374 15.954984 15.956789 15.953378 15.953732 15.954242 15.954580 21.398432 21.398446 21.398409 21.398443 21.398404 21.398382 21.398374 20.478292 20.478300 20.478305 20.478574 20.478579 20.478723 20.478412 20.498096 20.498850 20.498113 20.498115 20.497854 20.497894 20.498791 20.498799 20.498533 20.498541 20.497836 20.497937 20.498288 20.498630 1.829815 1.841321 2.379075 2.317821 2.237203 2.903093 2.431433 2.822392 2.557989 1.571170 1.934009 2.156746 2.517758 2.002075 1.819040 1.758178 2.093819 1.794086 1.358220 1.680207 1.444503 1.763528 2.128507 2.082437 2.187372 1.864950 1.225777 1.706135 1.439464 1.897826 1.891552 1.650443 1.591971 1.509247 1.758163 1.559402 1.817206 2.178832 2.194364 2.300330 2.350027 2.185050 2.408393 2.292034 2.453044 1.584270 2.059736 2.552385 1.422933 1.994838 1.876902 2.018461 1.345972 2.754136 1.810952 1.808685 2.001668 1.627663 1.636566 2.767243 2.559699 2.621170 3.089863 2.884017 2.933888 1.477623 0.627517 1.094986 0.428585 1.542245 1.184692 1.088379 1.649767 1.420670 1.127142 1.242697 1.461100 1.694996 1.644615 1.373689 1.617587 1.461874 1.486131 1.687448 1.699246 1.602530 1.658023 2.162064 1.436590 2.087851 2.285176 1.853398 2.685507 1.927652 2.293423 1.652913 1.708570 1.766714 1.840528 1.754759 1.977510 1.538991 1.820421 1.590327 2.279172 2.090430 1.620471 1.928556 2.038651 1.281899 2.394573 2.360332 2.278433 3.447600 2.301907 2.617051 2.642836 2.248027 2.691435 2.344994 3.019959 3.022086 3.171075 3.057342 3.136569 3.066497 3.093034 3.128310 3.193185 3.156078 2.744505 3.129423 2.461287 3.135530 3.076512 2.740160 3.060442 2.845204 2.687052 2.780708 2.730461 2.901419 3.063091 2.625490 3.100554 3.071571 3.046729 2.938175 3.039945 3.067739 3.018915 3.053022 3.289901 3.068555 3.002578 3.052322 3.335076 3.923314 2.811122 3.707374 3.193249 3.759273 4.183978 4.036719 4.403952 3.100526 16.523014 16.518819 16.516416 16.521361 16.570775 16.516706 16.509607 16.510967 16.557258 16.511549 16.567401 16.514213 16.565139 16.519712 16.548175 16.587358 16.570955 16.586852 16.502257 16.506772 16.493840 4.996227 34.717243 34.864726 33.947140 34.645238 34.944047 34.669675 34.925872 57.402226 57.403188 57.407505 57.407606 57.405945 57.402771 57.401532 57.395772 57.388079 57.396233 57.381676 57.390164 561.739236 561.888199 561.939528 562.023035 562.103875 562.095972 562.123423</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.670864343826D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1574.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-14T03:55:49.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.082018 0.095337 0.095345 0.079039 0.105447 0.105448 0.114997 0.087847 0.659385 0.409014 -0.399544 -0.399500 -0.300573 -0.346364 -0.132596 -0.132589 -0.146377 -0.057820 -0.192639 -0.246158 0.261506 0.258777</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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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="261">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="261">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="261">1.21589 0.78711 0.91545 1.35846 1.37552 0.16012 0.54272 0.51143 0.00898 0.02030 0.02299 0.74385 1.22398 0.97518 1.00926 1.09770 0.92434 1.79806 1.78664 1.80231 0.22729 0.22837 0.22736 0.86832 0.72083 0.91728 0.82093 0.63130 0.94825 0.74385 1.22398 0.97518 1.00926 1.09770 0.92434 1.79806 1.78663 1.80231 0.22729 0.22837 0.22736 0.86841 0.72066 0.91735 0.82106 0.63109 0.94834 0.74385 1.22399 0.97510 1.00939 1.09570 0.92534 1.79975 1.80234 1.78501 0.22721 0.22740 0.22856 0.88917 0.91727 0.69919 0.86023 0.95148 0.61017 0.74386 1.22398 0.97516 1.00936 1.09921 0.91666 1.79842 1.78611 1.80244 0.22725 0.22846 0.22751 0.87324 0.71383 0.91752 0.82169 0.61822 0.95424 0.74386 1.22398 0.97516 1.00936 1.09921 0.91666 1.79842 1.78610 1.80244 0.22725 0.22846 0.22751 0.87334 0.71365 0.91761 0.82181 0.61799 0.95435 0.74386 1.22398 0.97516 1.00941 1.09972 0.91484 1.78017 1.80448 1.80228 0.22904 0.22663 0.22751 0.63681 0.95209 0.91561 0.51512 0.92108 0.95118 0.74385 1.22398 0.97513 1.00935 1.09789 0.91983 1.79613 1.80235 1.78856 0.22746 0.22750 0.22818 0.84367 0.91652 0.74573 0.78693 0.95545 0.66563 1.17431 0.81381 0.74882 0.37571 0.90655 0.88865 0.81484 -0.12854 -0.40047 0.22424 1.17431 0.81386 0.74773 0.41290 0.88456 0.81414 0.91126 -0.15935 0.24398 -0.24522 1.17442 0.81381 0.73362 0.74784 0.88521 0.81860 0.84791 0.02639 0.02703 0.24719 1.17442 0.81381 0.73362 0.74784 0.88526 0.81852 0.84794 0.02646 0.02704 0.24717 1.17444 0.81378 0.73578 0.74540 0.89876 0.84421 0.80128 -0.02978 0.24238 0.02092 1.17439 0.81399 0.75580 0.54203 0.92310 0.76192 0.92682 0.08994 0.22271 0.12699 1.17438 0.81392 0.73269 0.67301 0.88862 0.81564 0.86044 -0.05232 -0.05840 0.23688 1.17438 0.81392 0.73269 0.67301 0.88866 0.81556 0.86048 -0.05234 -0.05837 0.23686 1.17440 0.81392 0.73187 0.71793 0.78495 0.92035 0.85394 -0.03574 -0.08642 0.23434 1.17441 0.81390 0.73525 0.68931 0.87195 0.85513 0.83152 -0.10154 0.23252 -0.06526 1.17438 0.81408 0.75639 0.51490 0.91248 0.77076 0.93450 -0.03096 0.21642 0.12765 1.17449 0.81396 0.73965 0.71243 0.78509 0.82530 0.92256 -0.02001 0.26321 0.00524 0.51194 0.22697 0.51049 0.22657</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.081019 0.048757 0.048750 0.028856 0.062857 0.062856 0.071020 0.045843 0.582080 0.401819 -0.322025 -0.322079 -0.247173 -0.337680 -0.084863 -0.084850 -0.109538 -0.037177 -0.190590 -0.221914 0.261091 0.262940</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">-2.45884919e-02 2.39245593e-03 -9.37079691e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0625 0.0061 -2.3818</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3826</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.9650 -174.1353 -166.0228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0134 -5.1582 -0.0213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2573 -2.4276 5.6850 0.0134 -5.1582 -0.0213</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.8353 0.0950 -74.6292 -2.7346 0.0761 -33.8359 12.0593 0.0951 -17.0382 -0.0422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10613.1563 -2593.8098 -1256.8748 -0.0522 -128.9244 -0.2884 -0.8454 -86.9216 -1.4298 -2249.6413 -1987.3504 -682.7053 -0.5024 -15.6787 0.0221</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">-3691.0312627</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.616E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.745E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.4217416,-1.8048813,4.2266229,0.009944,-3.8350247,-0.0158154</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H2Br1Cl7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0245885 0.0023925 -0.9370797</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.67760368"
                        y3="0.00296488"
                        z3="-0.89207113">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000096801 0.000000104 0.000005809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000039461 -0.000074765 -0.000021247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039659 0.000075457 -0.000021463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008594 0.000000103 0.000113532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000121789 -0.000211195 -0.000022442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000121925 0.000210892 -0.000020995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000252263 -0.000000020 -0.000025655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000088497 0.000000573 -0.000072476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000587465 0.000000111 -0.000122138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000444237 -0.000000021 0.000189165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000340593 0.000119405 0.000064237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000340229 -0.000120522 0.000063420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000418402 0.000000026 -0.000174158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000110100 0.000000165 -0.000130807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006785 0.000332417 0.000023798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006053 -0.000332114 0.000022315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000300999 -0.000000217 0.000025345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000335064 -0.000000174 0.000090358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000182955 -0.000000222 0.000090528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000448820 0.000000074 -0.000029156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018343 -0.000000126 -0.000009397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007418 0.000000048 -0.000038574</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.38698782"
                        y3="-2.76990636"
                        z3="-0.20896743"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.38797054"
                        y3="2.77109065"
                        z3="-0.19735153"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.01995452"
                        y3="-0.00598182"
                        z3="2.44663877"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.59765858"
                        y3="2.78231248"
                        z3="0.0358656"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-3.59666779"
                        y3="-2.78324695"
                        z3="0.02435643"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.20076868"
                        y3="-0.00098732"
                        z3="0.14960187"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="4.2281189"
                        y3="-0.00507936"
                        z3="2.13347827"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56436017"
                        y3="0.00054706"
                        z3="-0.19850186"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92725107"
                        y3="0.00109413"
                        z3="-0.33179262"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.293873"
                        y3="-1.2125785"
                        z3="-0.14699931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.29430852"
                        y3="1.21318598"
                        z3="-0.14195797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.77204809"
                        y3="-0.0017607"
                        z3="0.80342169"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51957575"
                        y3="0.00449717"
                        z3="-1.61620998"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7036928"
                        y3="1.22526748"
                        z3="-0.0353031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.70325205"
                        y3="-1.22560063"
                        z3="-0.04037712"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.40949929"
                        y3="-0.00040258"
                        z3="0.01533081"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.18234387"
                        y3="-0.00130214"
                        z3="0.66943287"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.91877935"
                        y3="0.00503213"
                        z3="-1.76860776"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.74930706"
                        y3="0.0021246"
                        z3="-0.6279676"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.87716034"
                        y3="0.00674694"
                        z3="-2.50170911"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3676976"
                        y3="0.00768287"
                        z3="-2.76481079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.20339999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184320</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H2BrCl7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.6776"
                        y3="0.00297"
                        z3="-0.89207"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.38699"
                        y3="-2.76991"
                        z3="-0.20897"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.38797"
                        y3="2.77109"
                        z3="-0.19735"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.01995"
                        y3="-0.00598"
                        z3="2.44664"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.59766"
                        y3="2.78231"
                        z3="0.03587"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-3.59667"
                        y3="-2.78325"
                        z3="0.02436"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.20077"
                        y3="-0.00099"
                        z3="0.1496"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="4.22812"
                        y3="-0.00508"
                        z3="2.13348"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56436"
                        y3="0.00055"
                        z3="-0.1985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92725"
                        y3="0.00109"
                        z3="-0.33179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.29387"
                        y3="-1.21258"
                        z3="-0.1470"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.29431"
                        y3="1.21319"
                        z3="-0.14196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.77205"
                        y3="-0.00176"
                        z3="0.80342"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51958"
                        y3="0.0045"
                        z3="-1.61621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.70369"
                        y3="1.22527"
                        z3="-0.0353"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.70325"
                        y3="-1.2256"
                        z3="-0.04038"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4095"
                        y3="-0.0004"
                        z3="0.01533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.18234"
                        y3="-0.0013"
                        z3="0.66943"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.91878"
                        y3="0.00503"
                        z3="-1.76861"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.74931"
                        y3="0.00213"
                        z3="-0.62797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.87716"
                        y3="0.00675"
                        z3="-2.50171"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3677"
                        y3="0.00768"
                        z3="-2.76481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 2 Br 1 Cl 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.20339999999976</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/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/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-23961.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=000184320-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">000184320</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">79 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000553 0.000173 0.005407 0.001450</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.877072e-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">2469.9322417065</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">261</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">567</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">261</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.677604"
                                 y3="0.002965"
                                 z3="-0.892071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.386988"
                                 y3="-2.769906"
                                 z3="-0.208967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.387971"
                                 y3="2.771091"
                                 z3="-0.197352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.019955"
                                 y3="-0.005982"
                                 z3="2.446639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.597659"
                                 y3="2.782312"
                                 z3="0.035866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-3.596668"
                                 y3="-2.783247"
                                 z3="0.024356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-5.200769"
                                 y3="-0.000987"
                                 z3="0.149602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="4.228119"
                                 y3="-0.005079"
                                 z3="2.133478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.56436"
                                 y3="0.000547"
                                 z3="-0.198502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.927251"
                                 y3="0.001094"
                                 z3="-0.331793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.293873"
                                 y3="-1.212578"
                                 z3="-0.146999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.294309"
                                 y3="1.213186"
                                 z3="-0.141958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.772048"
                                 y3="-0.001761"
                                 z3="0.803422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.519576"
                                 y3="0.004497"
                                 z3="-1.61621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.703693"
                                 y3="1.225267"
                                 z3="-0.035303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.703252"
                                 y3="-1.225601"
                                 z3="-0.040377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.409499"
                                 y3="-0.000403"
                                 z3="0.015331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.182344"
                                 y3="-0.001302"
                                 z3="0.669433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.918779"
                                 y3="0.005032"
                                 z3="-1.768608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.749307"
                                 y3="0.002125"
                                 z3="-0.627968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.87716"
                                 y3="0.006747"
                                 z3="-2.501709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.367698"
                                 y3="0.007683"
                                 z3="-2.764811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Br 1 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.20339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.703337 0.000000 6.703459 5.541009 0.000000 5.730686 4.083015 4.084737 0.000000 9.727093 6.418370 3.218169 5.908364 0.000000 9.727021 3.218177 6.418377 5.907103 5.565571 0.000000 10.928133 5.564887 5.564874 6.631275 3.213977 3.214000 0.000000 3.354850 5.867753 5.869257 3.223412 8.568099 8.567024 9.635337 0.000000 6.280379 2.776145 2.776154 3.083321 4.122384 4.122386 4.649459 5.329730 0.000000 4.783280 3.069324 3.069327 2.779987 5.324017 5.324025 6.146900 4.119870 1.497555 0.000000 7.115769 1.803206 4.085684 3.679216 4.615194 2.792710 4.101190 6.095164 1.416515 2.537822 0.000000 7.115819 4.085675 1.803215 3.680085 2.792705 4.615192 4.101177 6.095817 1.416515 2.537821 2.425769 0.000000 4.257709 3.653628 3.654578 1.807159 6.097045 6.096451 7.003403 2.793089 2.542176 1.415063 3.430634 3.431091 0.000000 4.220613 3.648648 3.647730 4.093467 6.052413 6.053010 6.948465 4.625630 2.520456 1.414421 3.399316 3.398867 2.432776 0.000000 8.513179 4.621546 2.788978 4.641289 1.796839 4.107207 2.788060 7.366640 2.470490 3.843210 2.818361 1.413465 4.716070 4.671782 0.000000 8.513137 2.788975 4.621549 4.640581 4.107206 1.796843 2.788075 7.366086 2.470486 3.843209 1.413466 2.818354 4.715728 4.672116 2.450873 0.000000 9.132296 4.105609 4.105611 5.052856 2.789145 2.789146 1.796295 7.925893 2.853163 4.350620 2.443684 2.443679 5.241137 5.192083 1.415271 1.415273 0.000000 2.943575 4.601835 4.602676 2.799001 7.356518 7.355973 8.399215 1.799191 3.845921 2.467368 4.708532 4.708902 1.416647 2.826481 6.053640 6.053344 6.624217 0.000000 2.894726 4.589211 4.588521 4.623198 7.309814 7.310285 8.343059 4.115914 3.820669 2.455735 4.675321 4.675012 2.816092 1.407478 6.008786 6.009033 6.574920 2.452254 0.000000 1.946299 4.996864 4.996966 4.111282 7.883402 7.883348 8.983790 2.802659 4.334993 2.837555 5.209654 5.209696 2.440993 2.438919 6.594584 6.594550 7.187652 1.415877 1.410973 0.000000 5.063123 3.816351 3.814737 4.950424 5.845259 5.846384 6.631043 5.719618 2.717127 2.170501 3.427068 3.426251 3.424148 1.093989 4.515579 4.516214 4.971015 3.920469 2.169251 3.429308 0.000000 2.973692 5.324003 5.322905 5.715881 8.003659 8.004445 9.050553 4.973301 4.695431 3.446070 5.483814 5.483330 3.908769 2.175971 6.767164 6.767567 7.325275 3.439254 1.092683 2.170658 2.504397 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H2BrCl7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.34122"
                                 y3="0.000842"
                                 z3="-0.861749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.736295"
                                 y3="-2.770185"
                                 z3="-0.296118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.736668"
                                 y3="2.770823"
                                 z3="-0.293562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="0.617426"
                                 y3="-0.002095"
                                 z3="2.382711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.950392"
                                 y3="2.782809"
                                 z3="-0.124902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-3.950017"
                                 y3="-2.782762"
                                 z3="-0.127313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-5.555887"
                                 y3="-0.000109"
                                 z3="-0.038861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="3.831235"
                                 y3="-0.002087"
                                 z3="2.134073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.91342"
                                 y3="0.000302"
                                 z3="-0.293737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.580568"
                                 y3="0.000453"
                                 z3="-0.397031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.644005"
                                 y3="-1.21265"
                                 z3="-0.254924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.644173"
                                 y3="1.213119"
                                 z3="-0.253849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.402385"
                                 y3="-0.000648"
                                 z3="0.754932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.198582"
                                 y3="0.001687"
                                 z3="-1.669291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.055413"
                                 y3="1.225543"
                                 z3="-0.175554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.055244"
                                 y3="-1.22533"
                                 z3="-0.176621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.762281"
                                 y3="0.000042"
                                 z3="-0.137113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.815088"
                                 y3="-0.000576"
                                 z3="0.649307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.600565"
                                 y3="0.001806"
                                 z3="-1.793545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.408006"
                                 y3="0.000663"
                                 z3="-0.636444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.574088"
                                 y3="0.002568"
                                 z3="-2.567522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.06941"
                                 y3="0.002776"
                                 z3="-2.780529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Br 1 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.20339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3004633 0.0795157 0.0724742</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= 11476 NPrTT= 53379 LenC2= 9079 LenP2D= 26796.</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= 261 RedAO= T EigKep= 2.35D-04 NBF= 261</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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= 240 243 243 243 243 MxSgAt= 22 MxSgA2= 22.</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">-3690.81304596556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.79329430810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019751657459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.89772297373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104428665627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3690.96193446815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064211494421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.02445380664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062519338491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03018672782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005732921184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03117294020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000986212381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03123827253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065332329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125416986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015897331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125479074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000620880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125484901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125485402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125485474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125485487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3691.03125485492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-3691.03125485</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">3.670864335273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.367927534976e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.847447517925e+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=593748070.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226501 IEndB=      226501 NGot=   939524096 MDV=   354768260</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   354768260 LenY=   354699698</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=  34191 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523611 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=593528889.</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= 34191 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 0 Test12= 2.33D-14 1.45D-09 XBig12= 5.90D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 67 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 2.33D-14 1.45D-09 XBig12= 8.14D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 2.33D-14 1.45D-09 XBig12= 9.14D-01 1.95D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 2.33D-14 1.45D-09 XBig12= 3.71D-03 9.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 2.33D-14 1.45D-09 XBig12= 1.91D-06 2.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 5 Test12= 2.33D-14 1.45D-09 XBig12= 3.69D-10 1.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.33D-14 1.45D-09 XBig12= 1.29D-13 3.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 2.33D-14 1.45D-09 XBig12= 5.08D-16 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 372 with 69 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 219.22 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">322.318 0.003 187.467 -8.935 -0.018 147.874</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">538.742 0.003 363.179 -16.973 -0.061 288.862</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2075.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-14T04:04:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.74252 -100.74118 -100.74118 -100.74036 -100.74036 -100.73290 -100.73227 -10.02217 -10.01900 -10.01898 -10.01762 -10.01762 -10.00845 -10.00784 -9.99993 -9.98527 -9.97220 -9.95227 -9.95194 -9.22131 -9.21999 -9.21997 -9.21920 -9.21919 -9.21177 -9.21112 -7.04794 -7.04659 -7.04659 -7.04557 -7.04557 -7.03798 -7.03758 -7.03321 -7.03218 -7.03185 -7.03185 -7.03118 -7.03118 -7.03088 -7.03088 -7.03024 -7.03024 -7.02376 -7.02307 -7.02297 -7.02210 -0.89289 -0.86646 -0.84861 -0.83967 -0.81132 -0.80748 -0.80217 -0.79564 -0.77698 -0.77050 -0.72911 -0.69863 -0.69009 -0.68416 -0.60963 -0.58414 -0.58244 -0.56640 -0.51255 -0.50480 -0.48145 -0.47618 -0.44717 -0.43956 -0.43279 -0.42652 -0.42480 -0.42098 -0.40472 -0.40016 -0.39085 -0.37115 -0.36782 -0.36521 -0.35064 -0.33315 -0.32305 -0.31874 -0.31858 -0.31777 -0.31358 -0.30713 -0.30333 -0.29329 -0.29295 -0.29168 -0.28824 -0.27657 -0.26685 -0.25346 -0.24836 -0.24621 -0.24354</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.10809 -0.09642 -0.09230 -0.09035 -0.08597 -0.07956 -0.05361 -0.03926 -0.03255 -0.00850 -0.00490 0.01179 0.03835 0.04197 0.04308 0.04830 0.05630 0.09990 0.12319 0.14252 0.16615 0.17252 0.17940 0.18513 0.20352 0.20420 0.22507 0.23888 0.24086 0.26059 0.27586 0.28933 0.29180 0.30444 0.30986 0.31621 0.32095 0.32286 0.33104 0.33457 0.33906 0.34704 0.34805 0.35386 0.35980 0.36748 0.37831 0.38074 0.38886 0.39518 0.39560 0.39926 0.41022 0.43509 0.43960 0.44224 0.44935 0.46006 0.47680 0.48071 0.48698 0.49117 0.50378 0.51437 0.52962 0.55069 0.55331 0.57613 0.58550 0.59598 0.61221 0.62908 0.63092 0.65073 0.65112 0.66098 0.67010 0.67619 0.68853 0.69382 0.70267 0.70444 0.72827 0.73271 0.73514 0.74225 0.75697 0.77137 0.78174 0.80290 0.81513 0.85366 0.87790 0.89496 0.89544 0.91044 0.92117 0.94064 0.95331 0.95963 0.99924 1.01054 1.01191 1.07461 1.12484 1.13996 1.15100 1.17010 1.19614 1.22239 1.24207 1.29203 1.40124 5.80322 5.81357 5.83327 5.83656 5.84294 5.84421 5.84970 5.86166 5.86350 5.86694 5.87344 5.87876 5.88017 5.88080 5.88588 5.89516 5.89608 5.90062 5.93981 5.96343 5.98575 7.60885 8.62547 8.78457 8.78860 8.85873 8.91711 8.93213 8.94268 22.17380 22.36778 22.49844 22.51173 22.52392 22.55917 22.61758 22.61947 22.63439 22.64221 22.74966 22.75911 217.50566 217.65041 217.68880 217.76540 217.83952 217.84057 217.85732</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.081030 0.048754 0.048746 0.028853 0.062854 0.062853 0.071022 0.045840 0.582071 0.401813 -0.322028 -0.322080 -0.247150 -0.337688 -0.084853 -0.084842 -0.109533 -0.037150 -0.190568 -0.221978 0.261097 0.262937</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.081030 0.048754 0.048746 0.028853 0.062854 0.062853 0.071022 0.045840 0.582071 0.401813 -0.322028 -0.322080 -0.247150 -0.076591 -0.084853 -0.084842 -0.109533 -0.037150 0.072368 -0.221978</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">-5.69959068e-03 8.64645840e-04 -9.37429157e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.22318460e+02 3.32252874e-03 1.87466544e+02 -8.93521833e+00 -1.79715363e-02 1.47873510e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0018 0.0021 0.0023 2.2337 2.4459 5.6049 15.7018 27.7961 30.3978</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">15.6040 27.7782 30.3978 65.1729 72.0109 74.6874 96.1875 120.2168 128.5080 160.2651 188.2237 204.2542 204.5096 206.8662 216.6924 220.1269 237.7202 287.7536 306.5952 326.5395 328.7969 329.5309 337.4358 356.2465 427.3141 467.0365 488.5306 511.3469 538.3282 599.4232 611.0080 618.1022 640.4952 656.3078 728.1668 744.1190 747.3356 783.7298 816.2821 823.7085 863.7988 953.4655 1007.0912 1052.6387 1126.7544 1160.7444 1165.5722 1254.5317 1311.6425 1329.7484 1336.6578 1348.8772 1364.9844 1440.5752 1516.2162 1541.4124 1551.0410 1585.3884 3158.9326 3182.2293</array>
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                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003896 -0.000326560 0.000020211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000298996 0.000000041 0.000027864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000304409 -0.000001129 0.000082589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000215721 -0.000000075 0.000097944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000457230 -0.000000178 -0.000044509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000026311 -0.000000170 -0.000022236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003170 -0.000000206 -0.000041557</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.386988"
                        y3="-2.769906"
                        z3="-0.208967"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.387971"
                        y3="2.771091"
                        z3="-0.197352"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.019955"
                        y3="-0.005982"
                        z3="2.446639"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.597659"
                        y3="2.782312"
                        z3="0.035866"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-3.596668"
                        y3="-2.783247"
                        z3="0.024356"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.200769"
                        y3="-0.000987"
                        z3="0.149602"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="4.228119"
                        y3="-0.005079"
                        z3="2.133478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56436"
                        y3="0.000547"
                        z3="-0.198502"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.927251"
                        y3="0.001094"
                        z3="-0.331793"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.293873"
                        y3="-1.212578"
                        z3="-0.146999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.294309"
                        y3="1.213186"
                        z3="-0.141958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.772048"
                        y3="-0.001761"
                        z3="0.803422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.519576"
                        y3="0.004497"
                        z3="-1.61621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.703693"
                        y3="1.225267"
                        z3="-0.035303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.703252"
                        y3="-1.225601"
                        z3="-0.040377"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.409499"
                        y3="-0.000403"
                        z3="0.015331"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.182344"
                        y3="-0.001302"
                        z3="0.669433"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.918779"
                        y3="0.005032"
                        z3="-1.768608"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.749307"
                        y3="0.002125"
                        z3="-0.627968"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.87716"
                        y3="0.006747"
                        z3="-2.501709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.367698"
                        y3="0.007683"
                        z3="-2.764811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.20339999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H2BrCl7/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,20,9,13,18,11,12,16,15,17,1,4,8,2,3,6,5,7/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s2s9;s3s9;s4s10;s10;s5s12;s6s11;s7s15s16;s8s13;s14;s1s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
