<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087871</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="0.3633"
                        y3="2.8227"
                        z3="0.5199"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.3617"
                        y3="-2.8231"
                        z3="0.5195"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-2.9357"
                        y3="-2.8837"
                        z3="-0.1589"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-2.9350"
                        y3="2.8842"
                        z3="-0.1592"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-4.5811"
                        y3="0.0001"
                        z3="-0.4960"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.3758"
                        y3="-0.0001"
                        z3="0.7292"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.8027"
                        y3="-0.0012"
                        z3="-1.5606"/>
                  <atom elementType="C" id="a8" x3="0.0373" y3="0.0002" z3="0.4511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6455"
                        y3="1.2082"
                        z3="0.3097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6462"
                        y3="-1.2078"
                        z3="0.3117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0124"
                        y3="-1.2077"
                        z3="0.0307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0119"
                        y3="1.2082"
                        z3="0.0288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6952"
                        y3="0.0003"
                        z3="-0.1107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1977"
                        y3="0.0002"
                        z3="-0.4012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6474"
                        y3="-0.0002"
                        z3="-0.0453"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6088"
                        y3="-0.0014"
                        z3="-1.1969"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.0685"
                        y3="0.0012"
                        z3="1.2281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.4604"
                        y3="0.8871"
                        z3="-1.8195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.4604"
                        y3="-0.8912"
                        z3="-1.8176"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.6518"
                        y3="-0.0011"
                        z3="-0.8626"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1287"
                        y3="0.0012"
                        z3="1.4620"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3909"
                        y3="0.0025"
                        z3="2.0743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 5 Br 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">551.6258</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/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,11,12,10,9,8,14,5,3,4,2,1,7,6/E:(5,6)(7,8)(12,13)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:22BrBrBrBrBrOO1C3C3C3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;s14;s15;s15;s16;s16;s16;s17;s17;/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-1899.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=000087871.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000087871</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 79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 5 6 6 7 8 8 9 10 11 12 14 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 10 11 12 13 8 14 14 9 10 12 11 13 13 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.9153 1.9153 1.9229 1.9226 1.9249 1.3671 1.3976 1.2248 1.3948 1.3949 1.395 1.3948 1.3948 1.3948 1.4927 1.5002 1.3412 1.095 1.095 1.0953 1.0857 1.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">8 6 6 9 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 6 6 7 14 14 16 15 15 15 18 18 19 15 15 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">14 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 7 15 15 16 17 17 18 19 20 19 20 20 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">114.2831 120.0072 119.9919 120.0008 117.4571 122.5482 119.9946 117.4944 122.5051 120.0005 119.3489 120.6524 119.9987 119.3395 120.66 120.0004 119.9885 120.0064 120.005 125.1659 112.2272 122.6069 116.0632 122.0917 121.8451 110.424 110.4224 112.0848 108.5831 107.6002 107.5955 120.7397 123.0153 116.245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">14 14 8 8 6 6 10 10 6 6 9 9 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 9 6 6 7 7 14 14 14 17 17 17 14 14 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">8 8 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">9 10 7 15 1 12 1 12 2 11 2 11 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 11 16 17 16 17 18 19 20 18 19 20 21 22 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-90.0024 90.1404 -0.1081 -179.9977 0.0007 -179.8608 179.8578 -0.0037 -0.1684 179.8674 179.9744 0.0102 0.0386 -179.8571 179.8928 -0.0029 -0.007 -179.9725 179.9553 -0.0102 0.1222 -179.9614 -179.9128 0.0037 0.025 -179.8914 179.9193 0.0029 179.9369 -0.0998 0.0441 -179.9927 60.0164 -60.0839 179.9698 -119.947 119.9527 0.0064 -179.9799 0.0125 -0.0188 179.9737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">108</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= 5778 NPrTT= 27558 LenC2= 5495 LenP2D= 18347.</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= 185 RedAO= T EigKep= 2.73D-04 NBF= 185</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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 7 out of a maximum of 108</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">0.00764 0.00862 0.01456 0.01719 0.02006 0.02126 0.02153 0.02156 0.02157 0.02157 0.02158 0.02159 0.02169 0.02284 0.02838 0.02866 0.05697 0.07057 0.07200 0.13452 0.15221 0.16004 0.16010 0.16038 0.16236 0.17129 0.17184 0.17477 0.17524 0.18389 0.23034 0.24960 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25004 0.25030 0.25095 0.25803 0.27879 0.30572 0.32505 0.34039 0.34239 0.34263 0.34660 0.35376 0.35774 0.42718 0.42795 0.46448 0.46491 0.46499 0.47807 0.52494 0.57966 0.85041</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.46597440D-07.</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">0.00038083 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000080 0.00000080</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="98">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="98">3.66172 3.66172 3.66645 3.66644 3.66904 2.65732 2.73140 2.35137 2.67409 2.67407 2.67820 2.67821 2.68944 2.68944 2.81442 2.86267 2.57507 2.08811 2.08811 2.08277 2.07085 2.06654 2.05826 2.09009 2.08991 2.10125 2.05304 2.13533 2.09481 2.05297 2.13539 2.09482 2.08823 2.10559 2.08937 2.08821 2.10560 2.08938 2.09322 2.09322 2.09674 2.12252 1.95416 2.20651 1.99914 2.11411 2.16994 1.93504 1.93504 1.93452 1.85797 1.89960 1.89959 2.10762 2.11992 2.05564 -1.60348 1.60455 -0.00022 3.14131 0.06338 -3.07463 3.13809 0.00008 -0.06355 3.07462 -3.13828 -0.00010 0.00170 -3.13868 3.13953 -0.00084 -0.00150 3.13889 -3.13951 0.00088 -0.00155 3.13873 3.14125 -0.00165 0.00155 -3.13873 -3.14127 0.00163 3.14153 -0.00009 -0.00014 3.14143 1.02979 -1.03003 3.14148 -2.11178 2.11158 -0.00009 -3.14155 0.00001 0.00002 3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="98">0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00018 -0.00011 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="98">0.00008 0.00008 0.00011 0.00011 0.00012 0.00001 0.00068 -0.00026 0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00035 0.00007 0.00006 -0.00010 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00013 0.00007 0.00006 -0.00014 0.00004 0.00004 0.00001 0.00016 -0.00013 -0.00013 -0.00003 0.00008 -0.00005 0.00015 -0.00028 -0.00005 0.00005 -0.00047 -0.00047 -0.00003 -0.00003 0.00045 0.00047 0.00002 0.00004 0.00005 0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00006 -0.00003 0.00010 0.00005 0.00006 0.00001 -0.00009 -0.00004 -0.00006 -0.00001 -0.00003 -0.00003 0.00008 0.00008 0.00013 -0.00012 0.00000 0.00013 -0.00012 0.00001 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="98">0.00003 0.00004 -0.00007 -0.00005 -0.00015 -0.00016 0.00027 -0.00004 0.00002 0.00007 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00008 0.00002 0.00002 0.00007 0.00006 0.00003 0.00023 -0.00006 0.00010 -0.00007 -0.00021 0.00016 0.00005 -0.00012 0.00007 0.00004 0.00009 -0.00007 -0.00002 0.00013 -0.00010 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00018 0.00022 -0.00004 0.00001 0.00003 0.00006 0.00005 -0.00006 -0.00004 -0.00001 0.00000 0.00005 0.00011 -0.00016 -0.00023 0.00029 0.00020 0.00015 0.00010 0.00038 -0.00042 -0.00014 0.00006 -0.00041 0.00058 0.00011 0.00001 0.00038 -0.00028 0.00008 -0.00014 -0.00052 0.00035 -0.00003 -0.00012 -0.00041 0.00026 -0.00003 0.00007 0.00037 -0.00029 0.00000 -0.00001 0.00003 -0.00006 -0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="98">0.00011 0.00012 0.00004 0.00006 -0.00003 -0.00015 0.00095 -0.00030 0.00006 0.00010 0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00009 -0.00005 0.00000 0.00000 0.00005 0.00003 0.00002 -0.00012 0.00001 0.00016 -0.00017 -0.00024 0.00014 0.00010 -0.00015 0.00006 0.00009 0.00006 -0.00005 -0.00001 0.00010 -0.00007 -0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00031 0.00034 0.00003 0.00008 -0.00011 0.00010 0.00010 -0.00005 0.00012 -0.00014 -0.00013 0.00002 0.00019 -0.00021 -0.00008 0.00001 0.00015 0.00020 -0.00037 -0.00008 -0.00045 -0.00017 0.00051 0.00006 0.00060 0.00014 0.00006 0.00039 -0.00024 0.00009 -0.00018 -0.00053 0.00029 -0.00005 -0.00002 -0.00037 0.00033 -0.00002 -0.00001 0.00033 -0.00035 0.00000 -0.00004 0.00000 0.00002 0.00005 0.00017 -0.00010 0.00004 0.00014 -0.00013 0.00000 -0.00006 0.00000 -0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="98">3.66183 3.66184 3.66649 3.66650 3.66901 2.65718 2.73235 2.35107 2.67415 2.67417 2.67822 2.67821 2.68941 2.68941 2.81440 2.86276 2.57503 2.08811 2.08811 2.08282 2.07088 2.06656 2.05814 2.09010 2.09007 2.10108 2.05279 2.13547 2.09491 2.05281 2.13545 2.09491 2.08829 2.10555 2.08935 2.08830 2.10553 2.08935 2.09322 2.09321 2.09676 2.12248 1.95385 2.20685 1.99918 2.11418 2.16983 1.93514 1.93513 1.93448 1.85809 1.89946 1.89945 2.10764 2.12011 2.05543 -1.60356 1.60457 -0.00007 3.14151 0.06301 -3.07472 3.13764 -0.00008 -0.06304 3.07468 -3.13768 0.00004 0.00176 -3.13828 3.13929 -0.00075 -0.00168 3.13836 -3.13921 0.00083 -0.00157 3.13836 3.14158 -0.00167 0.00153 -3.13840 3.14156 0.00163 3.14149 -0.00010 -0.00011 3.14148 1.02996 -1.03013 3.14151 -2.11164 2.11145 -0.00009 3.14158 0.00001 0.00000 -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">0.000176 0.000027 0.001772 0.000381</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">-1.780187e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 5 6 6 7 8 8 9 10 11 12 14 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 10 11 12 13 8 14 14 9 10 12 11 13 13 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.9377 1.9377 1.9402 1.9402 1.9416 1.4062 1.4454 1.2443 1.4151 1.4151 1.4172 1.4172 1.4232 1.4232 1.4893 1.5149 1.3627 1.105 1.105 1.1022 1.0958 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">8 6 6 9 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 6 6 7 14 14 16 15 15 15 18 18 19 15 15 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">14 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 7 15 15 16 17 17 18 19 20 19 20 20 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">117.9296 119.7534 119.7432 120.3929 117.6304 122.3456 120.0237 117.6264 122.3489 120.0245 119.6465 120.6416 119.7118 119.6456 120.6419 119.7125 119.9326 119.9328 120.1345 121.6114 111.965 126.4236 114.5423 121.1294 124.3283 110.8695 110.8694 110.84 106.4537 108.839 108.8384 120.7576 121.4626 117.7798</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">14 14 8 8 6 6 10 10 6 6 9 9 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 9 6 6 7 7 14 14 14 17 17 17 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">8 8 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">9 10 7 15 1 12 1 12 2 11 2 11 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 11 16 17 16 17 18 19 20 18 19 20 21 22 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-91.8725 91.9342 -0.0126 179.9837 3.6311 -176.1634 179.7993 0.0048 -3.6414 176.1626 -179.81 -0.0059 0.0973 -179.8329 179.8819 -0.0484 -0.0859 179.8452 -179.8804 0.0507 -0.089 179.8359 179.9806 -0.0945 0.0887 -179.8362 180.0182 0.0933 179.9962 -0.0053 -0.0078 179.9907 59.0024 -59.0166 179.9933 -120.9961 120.9849 -0.0052 180.0027 0.0008 0.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.3633"
                                 y3="2.8227"
                                 z3="0.5199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.3617"
                                 y3="-2.8231"
                                 z3="0.5195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-2.9357"
                                 y3="-2.8837"
                                 z3="-0.1589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-2.9350"
                                 y3="2.8842"
                                 z3="-0.1592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="-4.5811"
                                 y3="0.0001"
                                 z3="-0.4960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.3758"
                                 y3="-0.0001"
                                 z3="0.7292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.8027"
                                 y3="-0.0012"
                                 z3="-1.5606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.0373" y3="0.0002" z3="0.4511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6455"
                                 y3="1.2082"
                                 z3="0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6462"
                                 y3="-1.2078"
                                 z3="0.3117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0124"
                                 y3="-1.2077"
                                 z3="0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0119"
                                 y3="1.2082"
                                 z3="0.0288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6952"
                                 y3="0.0003"
                                 z3="-0.1107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1977"
                                 y3="0.0002"
                                 z3="-0.4012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6474"
                                 y3="-0.0002"
                                 z3="-0.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6088"
                                 y3="-0.0014"
                                 z3="-1.1969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.0685"
                                 y3="0.0012"
                                 z3="1.2281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.4604"
                                 y3="0.8871"
                                 z3="-1.8195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.4604"
                                 y3="-0.8912"
                                 z3="-1.8176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.6518"
                                 y3="-0.0011"
                                 z3="-0.8626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.1287"
                                 y3="0.0012"
                                 z3="1.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3909"
                                 y3="0.0025"
                                 z3="2.0743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 5 Br 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">551.6258</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,11,12,10,9,8,14,5,3,4,2,1,7,6/E:(5,6)(7,8)(12,13)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:22BrBrBrBrBrOO1C3C3C3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;s14;s15;s15;s16;s16;s16;s17;s17;/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">0.1808709 0.1412096 0.0832709</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.11908 -0.10161 -0.08371 -0.08252 -0.07293 -0.05757 -0.03372 -0.01932 0.01253 0.01910 0.02454 0.02825 0.03663 0.04299 0.04649 0.04871 0.04973 0.05283 0.06514 0.06769 0.07317 0.08002 0.08231 0.08668 0.09550 0.09833 0.11821 0.12485 0.13305 0.15714 0.16696 0.17491 0.19657 0.20053 0.20512 0.21410 0.22716 0.23423 0.25527 0.25676 0.27051 0.27502 0.29893 0.31630 0.32193 0.34088 0.34172 0.34373 0.34532 0.34906 0.35171 0.35360 0.36153 0.36326 0.36484 0.37638 0.37881 0.38095 0.39020 0.39867 0.40294 0.40559 0.41401 0.42196 0.42776 0.44788 0.45136 0.45410 0.45958 0.46730 0.47075 0.48402 0.48544 0.48763 0.50932 0.52258 0.53137 0.54984 0.55771 0.56846 0.56936 0.58907 0.61504 0.65606 0.68995 0.72923 0.74716 0.76953 0.80346 0.81642 0.86776 0.89673 0.89705 0.92056 0.94427 0.95026 0.96586 0.99736 1.00538 1.04643 1.04956 1.08492 1.08890 1.11482 1.13777 1.19438 1.23963 1.30757 1.69849 1.75884 6.12898 8.25275 8.62373 9.21001 9.60792 22.22426 22.32326 22.50197 22.51533 22.55491 22.61462 22.62873 22.64046 22.68671 22.79875 41.52685 41.54362</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="185">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                                 y3="0.000345"
                                 z3="-0.036898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.306015"
                                 y3="-0.000447"
                                 z3="-0.4918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.728611"
                                 y3="-0.000317"
                                 z3="-0.050996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.737494"
                                 y3="-0.000588"
                                 z3="-1.181023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.05627"
                                 y3="0.00005"
                                 z3="1.271694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.602991"
                                 y3="0.884283"
                                 z3="-1.829014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.603176"
                                 y3="-0.885923"
                                 z3="-1.828422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.767006"
                                 y3="-0.000355"
                                 z3="-0.787512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.105099"
                                 y3="0.000188"
                                 z3="1.589239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.288093"
                                 y3="0.000248"
                                 z3="2.050019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 5 Br 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">551.6258</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,11,12,10,9,8,14,5,3,4,2,1,7,6/E:(5,6)(7,8)(12,13)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:22BrBrBrBrBrOO1C3C3C3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.721787 0.000000 6.716285 3.414130 0.000000 3.414004 6.716262 5.846509 0.000000 5.858085 5.858137 3.380883 3.380894 0.000000 3.053492 3.053142 5.347861 5.347991 6.176665 0.000000 3.856810 3.857865 5.949578 5.948653 6.748336 2.350066 0.000000 2.881037 2.880964 4.241873 4.241864 4.772282 1.406196 2.762293 0.000000 1.937701 4.219721 4.780286 2.914304 4.250196 2.440248 3.444105 1.415068 0.000000 4.219763 1.937697 2.914324 4.780271 4.250193 2.440111 3.444743 1.415055 2.455796 0.000000 4.776612 2.949932 1.940202 4.264504 2.924515 3.734808 4.514286 2.453149 2.840132 1.417248 0.000000 2.949886 4.776593 4.264505 1.940198 2.924517 3.734891 4.513777 2.453147 1.417244 2.840120 2.466707 0.000000 4.270403 4.270428 2.933345 2.933345 1.941575 4.235336 4.961872 2.830707 2.456319 2.456315 1.423191 1.423190 0.000000 3.580330 3.580902 6.100480 6.099976 7.021346 1.445397 1.244290 2.443473 3.316831 3.317195 4.596138 4.595861 5.116150 0.000000 4.450921 4.451587 7.365123 7.364566 8.445277 2.432616 2.442737 3.736964 4.589418 4.589773 5.945817 5.945530 6.518497 1.489324 0.000000 5.473220 5.474258 8.375505 8.374611 9.490856 3.802812 2.882079 4.967033 5.740585 5.741109 7.045429 7.044986 7.613820 2.527276 1.514862 0.000000 4.761531 4.761865 7.782649 7.782358 8.909735 2.739955 3.646756 4.145387 4.999587 4.999765 6.381290 6.381144 6.970083 2.484614 1.362670 2.545562 0.000000 5.195072 6.093412 8.712000 8.095258 9.480946 4.138515 2.851947 5.158517 5.692634 6.062991 7.267480 6.960095 7.658161 2.801248 2.169886 1.104980 3.270346 0.000000 6.092563 5.196416 8.096568 8.711355 9.481296 4.138544 2.852219 5.158710 6.062676 5.693442 6.960872 7.267293 7.658471 2.801353 2.169886 1.104981 3.270286 1.770205 0.000000 6.241409 6.242519 9.299654 9.298708 10.490954 4.597674 3.968982 5.865519 6.648106 6.648641 7.995384 7.994925 8.589736 3.473602 2.167375 1.102155 2.677115 1.795061 1.795055 0.000000 5.674254 5.674701 8.802739 8.802364 9.999009 3.834525 4.571221 5.239059 6.064798 6.065016 7.454943 7.454760 8.060699 3.487921 2.141282 2.794545 1.095845 3.566257 3.566163 2.467198 0.000000 4.418262 4.418197 7.277128 7.277140 8.340333 2.369041 3.968756 3.687470 4.526671 4.526657 5.861843 5.861853 6.426264 2.724944 2.146700 3.541242 1.093565 4.190151 4.190112 3.767836 1.874520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1772287 0.1356023 0.0801533</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= 183 184 184 184 184 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="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= 5778 NPrTT= 27558 LenC2= 5468 LenP2D= 18210.</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= 185 RedAO= T EigKep= 3.36D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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= 183 183 183 183 183 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">-600.373653879946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.302702268261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070951611684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.534169718092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231467449830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.547046396629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012876678537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.638516886808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091470490179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644238205467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005721318659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644740503262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000502297795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644862754789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122251527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644869816083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007061294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644871114015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001297932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644871150968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644871154590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644871156043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644871156133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.644871156119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-600.644871156</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">5.544386393738e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.382591066357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.223720576127e+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=151355809.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123859 IEndB=      123859 NGot=  4160749568 MDV=  4012611095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4012611095 LenY=  4012576429</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=  17205 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">8.73712658e-01 8.43290373e-04 5.23843528e-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 35 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005180674 0.008192274 0.001052464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005266910 -0.008148647 0.001140914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003994527 -0.007132836 -0.000733706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004020318 0.007204297 -0.000796757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007504985 0.000035089 -0.001544765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011803399 0.000044960 0.014004635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021022791 0.000055669 -0.027793226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018479407 -0.000133286 0.000541859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005549885 0.008847744 0.002195963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005687946 -0.008840803 0.002066076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004997239 -0.017012665 -0.000628206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004846902 0.017024126 -0.000500529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017214560 -0.000023428 -0.003601811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047197674 -0.000198249 0.009297820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003509448 0.000103345 -0.007008820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761301 -0.000013553 -0.003561182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003132224 0.000022483 0.019089144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001822724 0.002973914 -0.006561694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826916 -0.003000980 -0.006572646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622601 0.000008023 0.004299176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006997299 -0.000009618 0.001198402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005960096 0.000002141 0.004416890</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047197674</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009888895</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">-600.654999215171</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655008404713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009189542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655003221112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005183601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655009174758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005953646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655009361822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655009377609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655009378190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655009378219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655009378242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-600.655009378</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.536206982290e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.346661432503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.206379072318e+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=151355809.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123859 IEndB=      123859 NGot=  4160749568 MDV=  4012611095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4012611095 LenY=  4012576429</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=  17205 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="185">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="185">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="185">-18.835556 -18.788262 -10.054592 -10.019292 -10.008815 -10.007968 -10.007914 -10.004390 -10.004375 -9.951771 -9.928386 -9.907757 -1.039232 -0.969177 -0.862495 -0.814636 -0.800976 -0.775280 -0.767024 -0.760388 -0.754976 -0.699172 -0.686686 -0.645929 -0.623210 -0.580898 -0.569142 -0.527107 -0.502860 -0.464149 -0.458982 -0.438365 -0.418886 -0.416097 -0.412495 -0.412067 -0.399488 -0.383238 -0.376292 -0.372477 -0.364187 -0.349459 -0.345647 -0.341718 -0.318478 -0.300833 -0.296265 -0.295522 -0.288791 -0.282366 -0.275285 -0.272159 -0.264603 -0.258557 -0.256684 -0.243254 -0.236729 -0.235704 -0.122806 -0.109830 -0.087324 -0.086679 -0.077860 -0.064411 -0.043356 -0.026831 0.005470 0.017920 0.024266 0.028670 0.035069 0.037935 0.042053 0.046196 0.049858 0.051776 0.063512 0.065349 0.073437 0.075173 0.080055 0.085365 0.087383 0.094642 0.110687 0.115852 0.127097 0.146263 0.163459 0.167340 0.189009 0.190773 0.196997 0.204414 0.215351 0.228962 0.245638 0.254769 0.265805 0.275057 0.291062 0.310555 0.322056 0.332601 0.339219 0.341702 0.343420 0.343783 0.349163 0.351720 0.353956 0.362707 0.363655 0.368043 0.373543 0.375824 0.388402 0.394352 0.401092 0.406871 0.407562 0.409731 0.425008 0.444958 0.451648 0.451666 0.456001 0.457732 0.466850 0.481901 0.485267 0.485852 0.503087 0.514960 0.525164 0.530264 0.543918 0.546109 0.553664 0.577597 0.600362 0.670521 0.686314 0.725256 0.741520 0.760553 0.803303 0.809879 0.847136 0.885691 0.893328 0.908272 0.927316 0.946400 0.955377 0.993524 0.993765 1.039930 1.041163 1.073735 1.091349 1.112793 1.120799 1.184113 1.226611 1.306533 1.697794 1.751490 6.076764 8.084199 8.480391 9.031819 9.447989 22.219003 22.310081 22.494408 22.509309 22.543447 22.604923 22.608842 22.624119 22.664355 22.768148 41.522981 41.541928</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="185">29.114668 29.116215 15.956643 15.955741 15.957313 15.956258 15.957297 15.955334 15.956628 15.956115 15.955163 15.956024 2.481631 2.779381 1.331906 0.902767 0.969618 0.642491 0.877731 1.130471 0.934511 1.505659 1.351355 1.451824 1.749204 1.457816 1.577102 1.636575 1.301517 1.206144 1.244691 1.974469 1.147932 1.355383 1.104657 1.067048 1.453889 1.334243 1.134551 1.422888 1.243894 1.507928 1.208933 0.871299 1.183990 0.924557 1.746773 0.763629 0.942703 0.756692 0.999138 0.913491 0.859449 1.265129 2.052932 0.874894 1.336812 1.037252 1.354276 1.812332 1.524071 1.642833 1.388136 1.514185 1.650125 1.443847 1.833128 0.514279 0.329561 0.436707 0.698067 1.201363 0.601997 0.559145 0.201663 0.331134 0.886057 0.242658 0.216464 1.359664 0.272717 0.399631 0.794819 0.365741 1.346987 1.049529 0.971055 2.333824 1.264098 0.913267 1.879991 1.485664 1.374127 0.987064 1.224338 1.252741 1.684658 1.337652 1.202680 1.281532 1.949989 1.604548 1.303780 2.322905 1.332592 1.316850 1.484916 1.786594 1.528706 1.642271 1.833622 1.191835 1.375259 2.131612 2.019582 1.144897 1.674329 1.469367 1.272240 1.496605 1.759965 1.775032 1.497014 1.088897 1.792925 1.227140 1.372308 1.430306 1.224572 1.859226 1.742479 1.150151 2.355619 1.515383 1.942117 2.539364 2.895169 2.688965 1.956750 1.902099 1.627797 2.004287 2.448862 2.066596 2.316684 2.546010 1.945101 2.291170 2.834547 3.073138 2.508969 2.951389 2.142830 2.892304 2.767009 2.976092 2.895866 2.809883 3.035701 2.802493 2.679437 2.910686 3.087981 2.737107 2.662741 2.931922 5.169581 5.511082 3.005457 3.529195 3.614420 3.751744 3.898486 57.392852 57.408365 57.401969 57.395678 57.392091 57.394239 57.386174 57.371962 57.390078 57.353735 105.846170 105.838311</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.536206982290D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1312S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T11:15:18.000+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 Br Br Br Br O O C C C C C C C C C C H H H H H</array>
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                  <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 Br Br Br Br O O C C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.116146 0.116154 0.133194 0.133201 0.136412 -0.301279 -0.182234 0.685598 -0.355226 -0.355292 -0.144827 -0.144823 -0.196481 0.179338 0.332439 -0.759692 -0.595095 0.248544 0.248535 0.221964 0.226095 0.257330</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.00389739e+00 2.09920421e-04 5.48382068e-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">2.5517 0.0005 1.3938</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9075</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.8055 -139.4660 -147.8745</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0004 3.0630 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2432 -2.4173 -10.8259 0.0004 3.0630 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">322.6366 -0.0349 4.2883 77.1910 -0.0171 -2.3984 93.1458 -0.0085 -4.9482 0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6117.5969 -3113.5079 -502.1994 0.0901 49.0602 0.0755 0.6685 15.8473 0.8413 -1623.7992 -1204.8918 -655.6011 0.2295 -0.1255 0.0182</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">-600.6550094</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.116E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.39E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.8459684,-1.7972065,-8.048762,0.0003162,2.2772648,-0.0026501</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H5Br5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0038974 0.0002099 0.5483821</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="0.34987152"
                        y3="2.86088632"
                        z3="0.40544015">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026754 -0.000001440 0.000011188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018092 -0.000005951 0.000013340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008712 0.000002142 0.000009842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013135 -0.000001816 0.000009164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010080 0.000000501 0.000014690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000168036 0.000013232 0.000111493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019607 -0.000002943 0.000110130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000148225 -0.000000537 0.000033838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000051906 -0.000003329 -0.000001492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000063307 -0.000002019 -0.000012883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006930 -0.000006001 -0.000000818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004467 0.000004350 -0.000002011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012758 -0.000000970 0.000003290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000087963 0.000008954 -0.000286750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006412 -0.000003631 0.000077881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024695 -0.000000835 -0.000025691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024984 0.000001568 -0.000080493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006728 0.000003239 -0.000007153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006545 -0.000002937 -0.000007352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014257 -0.000000028 -0.000004847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009094 -0.000000848 0.000013243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015205 -0.000000700 0.000021391</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.34885831"
                        y3="-2.8609002"
                        z3="0.40831372"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-3.03182675"
                        y3="-2.92287588"
                        z3="-0.06434801"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-3.03061116"
                        y3="2.9236323"
                        z3="-0.06765806"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-4.71284576"
                        y3="0.00058588"
                        z3="-0.30500403"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.39285299"
                        y3="-0.00026738"
                        z3="0.6286053"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.89665393"
                        y3="-0.00061139"
                        z3="-1.66682372"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.01368358"
                        y3="-0.00001064"
                        z3="0.35423727"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68267401"
                        y3="1.22798219"
                        z3="0.25657979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.68317215"
                        y3="-1.22781335"
                        z3="0.25794276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.08689198"
                        y3="-1.23309802"
                        z3="0.06265993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08638353"
                        y3="1.23360831"
                        z3="0.06126681"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.78987096"
                        y3="0.00034456"
                        z3="-0.0368978"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30601472"
                        y3="-0.00044708"
                        z3="-0.49179968"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.72861055"
                        y3="-0.00031739"
                        z3="-0.05099599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.73749434"
                        y3="-0.00058827"
                        z3="-1.1810228"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.05627024"
                        y3="0.00004954"
                        z3="1.27169411"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.60299096"
                        y3="0.88428255"
                        z3="-1.82901398"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.60317642"
                        y3="-0.88592284"
                        z3="-1.8284215"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.76700646"
                        y3="-0.00035484"
                        z3="-0.78751173"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.10509881"
                        y3="0.00018796"
                        z3="1.58923861"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.28809348"
                        y3="0.00024768"
                        z3="2.05001884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">551.6258</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,11,12,10,9,8,14,5,3,4,2,1,7,6/E:(5,6)(7,8)(12,13)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:22BrBrBrBrBrOO1C3C3C3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;s14;s15;s15;s16;s16;s16;s17;s17;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087871</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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(C10H5Br5O2)]</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="0.34987"
                        y3="2.86089"
                        z3="0.40544"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="0.34886"
                        y3="-2.8609"
                        z3="0.40831"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="-3.03183"
                        y3="-2.92288"
                        z3="-0.06435"/>
                  <atom elementType="Br"
                        id="a4"
                        x3="-3.03061"
                        y3="2.92363"
                        z3="-0.06766"/>
                  <atom elementType="Br"
                        id="a5"
                        x3="-4.71285"
                        y3="0.00059"
                        z3="-0.3050"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.39285"
                        y3="-0.00027"
                        z3="0.62861"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.89665"
                        y3="-0.00061"
                        z3="-1.66682"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.01368"
                        y3="-0.00001"
                        z3="0.35424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68267"
                        y3="1.22798"
                        z3="0.25658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.68317"
                        y3="-1.22781"
                        z3="0.25794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.08689"
                        y3="-1.2331"
                        z3="0.06266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08638"
                        y3="1.23361"
                        z3="0.06127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.78987"
                        y3="0.00035"
                        z3="-0.0369"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30601"
                        y3="-0.00045"
                        z3="-0.4918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.72861"
                        y3="-0.00032"
                        z3="-0.0510"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.73749"
                        y3="-0.00059"
                        z3="-1.18102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.05627"
                        y3="0.00005"
                        z3="1.27169"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.60299"
                        y3="0.88428"
                        z3="-1.82901"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.60318"
                        y3="-0.88592"
                        z3="-1.82842"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.76701"
                        y3="-0.00036"
                        z3="-0.78751"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1051"
                        y3="0.00019"
                        z3="1.58924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.28809"
                        y3="0.00025"
                        z3="2.05002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 5 Br 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">551.6258</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/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,11,12,10,9,8,14,5,3,4,2,1,7,6/E:(5,6)(7,8)(12,13)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:22BrBrBrBrBrOO1C3C3C3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;s14;s15;s15;s16;s16;s16;s17;s17;/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-8308.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=000087871-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000087871</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 79 79 79 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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">0.000278 0.000054 0.003765 0.000970</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.888874e-07</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">986.0066604325</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">403</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">185</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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="0.349872"
                                 y3="2.860886"
                                 z3="0.40544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="0.348858"
                                 y3="-2.8609"
                                 z3="0.408314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-3.031827"
                                 y3="-2.922876"
                                 z3="-0.064348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-3.030611"
                                 y3="2.923632"
                                 z3="-0.067658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="-4.712846"
                                 y3="0.000586"
                                 z3="-0.305004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.392853"
                                 y3="-0.000267"
                                 z3="0.628605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.896654"
                                 y3="-0.000611"
                                 z3="-1.666824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.013684"
                                 y3="-0.000011"
                                 z3="0.354237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.682674"
                                 y3="1.227982"
                                 z3="0.25658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.683172"
                                 y3="-1.227813"
                                 z3="0.257943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.086892"
                                 y3="-1.233098"
                                 z3="0.06266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.086384"
                                 y3="1.233608"
                                 z3="0.061267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.789871"
                                 y3="0.000345"
                                 z3="-0.036898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.306015"
                                 y3="-0.000447"
                                 z3="-0.4918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.728611"
                                 y3="-0.000317"
                                 z3="-0.050996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.737494"
                                 y3="-0.000588"
                                 z3="-1.181023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.05627"
                                 y3="0.00005"
                                 z3="1.271694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.602991"
                                 y3="0.884283"
                                 z3="-1.829014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.603176"
                                 y3="-0.885923"
                                 z3="-1.828422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.767006"
                                 y3="-0.000355"
                                 z3="-0.787512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.105099"
                                 y3="0.000188"
                                 z3="1.589239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.288093"
                                 y3="0.000248"
                                 z3="2.050019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 5 Br 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">551.6258</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,11,12,10,9,8,14,5,3,4,2,1,7,6/E:(5,6)(7,8)(12,13)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:22BrBrBrBrBrOO1C3C3C3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.721787 0.000000 6.716286 3.414130 0.000000 3.414004 6.716262 5.846509 0.000000 5.858085 5.858137 3.380883 3.380894 0.000000 3.053491 3.053142 5.347861 5.347990 6.176665 0.000000 3.856809 3.857865 5.949579 5.948653 6.748336 2.350066 0.000000 2.881037 2.880964 4.241873 4.241865 4.772283 1.406195 2.762293 0.000000 1.937701 4.219720 4.780286 2.914304 4.250196 2.440248 3.444105 1.415068 0.000000 4.219762 1.937697 2.914325 4.780270 4.250194 2.440111 3.444743 1.415054 2.455795 0.000000 4.776612 2.949931 1.940202 4.264504 2.924515 3.734808 4.514286 2.453149 2.840132 1.417248 0.000000 2.949887 4.776593 4.264505 1.940198 2.924517 3.734891 4.513777 2.453148 1.417244 2.840119 2.466706 0.000000 4.270403 4.270428 2.933346 2.933344 1.941575 4.235336 4.961872 2.830708 2.456319 2.456315 1.423191 1.423189 0.000000 3.580330 3.580902 6.100481 6.099976 7.021346 1.445397 1.244290 2.443473 3.316832 3.317195 4.596138 4.595862 5.116150 0.000000 4.450921 4.451587 7.365124 7.364566 8.445278 2.432616 2.442738 3.736964 4.589418 4.589773 5.945817 5.945531 6.518497 1.489325 0.000000 5.473219 5.474258 8.375505 8.374610 9.490855 3.802812 2.882078 4.967032 5.740584 5.741108 7.045429 7.044987 7.613819 2.527275 1.514862 0.000000 4.761530 4.761866 7.782649 7.782357 8.909735 2.739955 3.646756 4.145386 4.999586 4.999765 6.381290 6.381144 6.970083 2.484613 1.362670 2.545562 0.000000 5.195071 6.093413 8.712000 8.095258 9.480946 4.138515 2.851947 5.158517 5.692634 6.062991 7.267480 6.960095 7.658161 2.801247 2.169886 1.104980 3.270346 0.000000 6.092562 5.196416 8.096568 8.711355 9.481296 4.138543 2.852219 5.158709 6.062676 5.693442 6.960871 7.267293 7.658471 2.801352 2.169886 1.104982 3.270286 1.770206 0.000000 6.241408 6.242519 9.299654 9.298707 10.490954 4.597674 3.968982 5.865518 6.648106 6.648641 7.995384 7.994925 8.589736 3.473601 2.167374 1.102155 2.677115 1.795060 1.795056 0.000000 5.674254 5.674701 8.802739 8.802364 9.999010 3.834526 4.571222 5.239059 6.064798 6.065016 7.454943 7.454760 8.060699 3.487921 2.141282 2.794546 1.095845 3.566257 3.566164 2.467198 0.000000 4.418261 4.418197 7.277128 7.277139 8.340333 2.369040 3.968756 3.687469 4.526670 4.526656 5.861843 5.861852 6.426264 2.724944 2.146700 3.541242 1.093566 4.190152 4.190113 3.767837 1.874521 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H5Br5O2</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="1.390069"
                                 y3="-2.860513"
                                 z3="-0.343986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.38897"
                                 y3="2.861274"
                                 z3="-0.343658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="-2.002674"
                                 y3="2.922938"
                                 z3="0.042646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a4"
                                 x3="-2.001381"
                                 y3="-2.923571"
                                 z3="0.042689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a5"
                                 x3="-3.689204"
                                 y3="-0.000681"
                                 z3="0.238694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.438324"
                                 y3="0.00078"
                                 z3="-0.538859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.883406"
                                 y3="-0.000166"
                                 z3="1.768674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.052605"
                                 y3="0.00035"
                                 z3="-0.299762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.354016"
                                 y3="-1.227707"
                                 z3="-0.220593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.353485"
                                 y3="1.228089"
                                 z3="-0.220583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.05476"
                                 y3="1.233245"
                                 z3="-0.061169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.054219"
                                 y3="-1.233462"
                                 z3="-0.061154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.760015"
                                 y3="-0.000263"
                                 z3="0.019729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.322608"
                                 y3="0.000339"
                                 z3="0.604475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.755986"
                                 y3="0.000477"
                                 z3="0.200104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.735714"
                                 y3="0.000123"
                                 z3="1.355499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.117279"
                                 y3="0.000861"
                                 z3="-1.113798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.58475"
                                 y3="-0.885115"
                                 z3="1.999349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.584901"
                                 y3="0.885091"
                                 z3="1.99976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.77493"
                                 y3="0.000126"
                                 z3="0.988378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.173867"
                                 y3="0.000916"
                                 z3="-1.404485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.369206"
                                 y3="0.001092"
                                 z3="-1.911465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 5 Br 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">551.6258</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H5Br5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,11,12,10,9,8,14,5,3,4,2,1,7,6/E:(5,6)(7,8)(12,13)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.1/rA:22BrBrBrBrBrOO1C3C3C3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7;s14;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1772287 0.1356023 0.0801533</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= 5778 NPrTT= 27558 LenC2= 5468 LenP2D= 18210.</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= 185 RedAO= T EigKep= 3.36D-04 NBF= 185</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185</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= 183 183 183 183 183 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">-600.402415870683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.298144919379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104270951304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.526473259406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228328340027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.546360198120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019886938714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.645741186970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099380988850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.654163219811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008422032841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.654808935093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000645715282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655018034595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209099502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655025683836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007649241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655027031217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001347381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655027091126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655027095805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655027098234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655027098356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.655027098385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-600.655027098</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">5.536206083855e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.346661339518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.206379043602e+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=151355731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      123781 IEndB=      123781 NGot=   402653184 MDV=   254514789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   254514789 LenY=   254480123</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=  17205 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= 402652775 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=151238874.</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= 17205 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">66 vectors produced by pass 0 Test12= 1.07D-14 1.45D-09 XBig12= 4.65D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.07D-14 1.45D-09 XBig12= 1.40D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.07D-14 1.45D-09 XBig12= 1.68D+00 3.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.07D-14 1.45D-09 XBig12= 3.99D-03 7.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.07D-14 1.45D-09 XBig12= 1.33D-06 1.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.07D-14 1.45D-09 XBig12= 3.62D-10 2.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 1.45D-09 XBig12= 8.07D-14 3.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.07D-14 1.45D-09 XBig12= 3.82D-16 2.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 352 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 205.79 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">267.399 0.000 237.051 -15.535 -0.008 112.910</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">434.770 0.003 430.425 -55.256 -0.037 227.500</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">PT1379.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T11:21:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.83556 -18.78827 -10.05460 -10.01929 -10.00881 -10.00797 -10.00791 -10.00439 -10.00437 -9.95177 -9.92839 -9.90776 -1.03923 -0.96918 -0.86249 -0.81463 -0.80098 -0.77528 -0.76702 -0.76039 -0.75498 -0.69917 -0.68668 -0.64593 -0.62321 -0.58090 -0.56914 -0.52711 -0.50286 -0.46415 -0.45898 -0.43837 -0.41889 -0.41610 -0.41249 -0.41207 -0.39949 -0.38324 -0.37629 -0.37248 -0.36419 -0.34946 -0.34565 -0.34172 -0.31848 -0.30083 -0.29626 -0.29552 -0.28879 -0.28237 -0.27529 -0.27216 -0.26460 -0.25856 -0.25669 -0.24325 -0.23673 -0.23570</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.12281 -0.10983 -0.08732 -0.08668 -0.07786 -0.06441 -0.04336 -0.02683 0.00547 0.01793 0.02427 0.02867 0.03506 0.03793 0.04205 0.04621 0.04984 0.05178 0.06351 0.06536 0.07344 0.07517 0.08004 0.08536 0.08739 0.09465 0.11069 0.11586 0.12710 0.14626 0.16345 0.16734 0.18901 0.19077 0.19700 0.20441 0.21533 0.22895 0.24563 0.25477 0.26580 0.27508 0.29106 0.31056 0.32204 0.33260 0.33920 0.34170 0.34341 0.34377 0.34915 0.35172 0.35396 0.36270 0.36365 0.36804 0.37353 0.37582 0.38839 0.39433 0.40108 0.40685 0.40755 0.40970 0.42500 0.44496 0.45165 0.45166 0.45600 0.45773 0.46684 0.48189 0.48527 0.48586 0.50308 0.51496 0.52516 0.53026 0.54392 0.54611 0.55366 0.57758 0.60036 0.67052 0.68632 0.72525 0.74152 0.76054 0.80331 0.80989 0.84714 0.88569 0.89333 0.90827 0.92731 0.94640 0.95538 0.99351 0.99377 1.03993 1.04116 1.07372 1.09135 1.11280 1.12080 1.18411 1.22661 1.30653 1.69779 1.75148 6.07676 8.08420 8.48039 9.03182 9.44798 22.21900 22.31008 22.49441 22.50931 22.54344 22.60492 22.60884 22.62412 22.66435 22.76815 41.52298 41.54192</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 Br Br Br Br O O C C C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.116163 0.116171 0.133191 0.133198 0.136414 -0.301229 -0.182182 0.685505 -0.355177 -0.355246 -0.144832 -0.144826 -0.196481 0.179257 0.332359 -0.759675 -0.595052 0.248538 0.248528 0.221961 0.226096 0.257319</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br Br Br Br Br O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.116163 0.116171 0.133191 0.133198 0.136414 -0.301229 -0.182182 0.685505 -0.355177 -0.355246 -0.144832 -0.144826 -0.196481 0.179257 0.332359 -0.040648 -0.111638</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01765716e+00 1.13093147e-04 -5.22613046e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67398540e+02 1.40366056e-04 2.37051055e+02 -1.55348865e+01 -7.81819771e-03 1.12910054e+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">-3.4801 0.0002 0.0004 0.0005 3.4827 3.9709 20.5987 29.0182 36.9688</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">20.5546 29.0158 36.9181 37.7450 44.9310 61.9230 86.6448 126.0496 136.0928 138.0696 143.4002 149.0988 171.9311 183.2596 200.0081 213.0175 225.9376 272.7380 291.8213 305.5804 351.4902 369.8829 407.9014 479.8389 526.0690 554.6882 578.4211 601.2484 612.1727 614.3739 672.6927 718.7170 763.7594 775.4204 790.5876 876.6880 937.8699 994.0432 994.1472 1025.7462 1044.2721 1056.0691 1178.5131 1285.7908 1290.8482 1311.1057 1330.4335 1399.5917 1420.1426 1454.0394 1470.2094 1498.0576 1507.6476 1636.2004 1665.6048 2991.4805 3073.0467 3107.4914 3111.5769 3225.0560</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">5.7533 10.1289 4.6719 15.2875 35.8700 5.6401 10.3834 24.7282 52.8497 50.4641 1.0450 74.2921 7.5712 9.5539 63.6056 46.3762 58.2742 10.9216 4.2837 12.1874 9.2946 4.2247 3.5753 5.7925 13.6718 7.0119 12.0109 4.5498 1.9317 7.6306 10.8044 9.8480 12.2369 2.0780 11.5046 8.8536 2.7410 1.5593 1.3116 8.1648 2.6852 1.5061 11.9707 12.0225 4.4647 12.0019 8.6263 1.2069 1.2210 1.0439 1.0618 12.0011 11.5845 6.5898 7.8031 1.0366 1.0973 1.1006 1.0630 1.1148</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0014 0.0050 0.0038 0.0128 0.0427 0.0127 0.0459 0.2315 0.5767 0.5668 0.0127 0.9731 0.1319 0.1890 1.4991 1.2399 1.7527 0.4787 0.2149 0.6705 0.6766 0.3405 0.3505 0.7858 2.2293 1.2711 2.3676 0.9691 0.4265 1.6970 2.8806 2.9972 4.2057 0.7362 4.2366 4.0092 1.4205 0.9078 0.7637 5.0614 1.7252 0.9897 9.7958 11.7108 4.3832 12.1555 8.9963 1.3929 1.4508 1.3004 1.3522 15.8682 15.5141 10.3944 12.7544 5.4657 6.1053 6.2617 6.0635 6.8317</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0016 0.3365 1.3233 0.0550 0.1233 1.3256 1.2186 0.1852 0.5312 0.1516 0.6076 0.0007 0.2351 0.9035 0.0125 0.0407 0.0307 0.6553 13.8470 0.0000 1.5936 0.5999 5.1812 3.1097 28.6871 0.3800 0.0340 6.7186 24.3552 0.9010 26.6932 22.3829 0.3690 7.1211 31.8245 3.6503 84.2829 151.8366 42.4437 127.0881 346.7930 5.2244 3.1733 161.3193 228.5336 10.3671 140.5973 20.1644 20.2811 15.7733 26.1190 1.1766 3.1639 94.0583 103.9029 14.1376 10.5860 16.8098 7.5235 9.1692</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">35 35 35 35 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
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               <property>
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