<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087836</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="4.2722"
                        y3="0.0096"
                        z3="-1.1699"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.3260"
                        y3="0.0029"
                        z3="-0.1313"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7997"
                        y3="0.0028"
                        z3="0.0560"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.9947"
                        y3="-0.7280"
                        z3="1.0530"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6884"
                        y3="-0.7222"
                        z3="-1.4455"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9466"
                        y3="1.4165"
                        z3="-0.2042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1525"
                        y3="-1.2051"
                        z3="0.1316"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1539"
                        y3="1.2110"
                        z3="0.1389"/>
                  <atom elementType="C" id="a9" x3="1.9234" y3="0.0031" z3="0.3902"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2319"
                        y3="-1.2049"
                        z3="0.3015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2305"
                        y3="1.2111"
                        z3="0.3088"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4037"
                        y3="0.0032"
                        z3="0.5709"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.0873"
                        y3="-0.7042"
                        z3="0.9649"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7039"
                        y3="-1.7825"
                        z3="1.1116"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.7278"
                        y3="-0.2591"
                        z3="2.0077"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.3918"
                        y3="-1.7767"
                        z3="-1.4368"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.7698"
                        y3="-0.6978"
                        z3="-1.6240"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.1986"
                        y3="-0.2494"
                        z3="-2.3051"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0341"
                        y3="1.3570"
                        z3="-0.3380"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.7765"
                        y3="1.9877"
                        z3="0.7161"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5590"
                        y3="1.9920"
                        z3="-1.0532"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.6693"
                        y3="-2.1564"
                        z3="0.0651"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6402"
                        y3="2.1763"
                        z3="0.0820"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7603"
                        y3="-2.1528"
                        z3="0.3626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7585"
                        y3="2.1588"
                        z3="0.3757"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7552"
                        y3="-0.8855"
                        z3="1.1035"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7543"
                        y3="0.8887"
                        z3="1.1095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.0216999999999</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/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/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-14560.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=000087836.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">000087836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">12 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9454 1.5377 1.544 1.5441 1.5455 1.3724 1.3725 1.0964 1.0954 1.0966 1.0955 1.0963 1.0965 1.0973 1.0964 1.0965 1.3948 1.0847 1.3948 1.0824 1.3947 1.395 1.4913 1.0869 1.0869 1.0941 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 10 3 3 11 10 10 11 7 7 9 8 8 9 1 1 1 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 9 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">109.6586 109.6692 113.8507 109.2013 107.1719 107.1646 118.3478 118.316 123.3362 111.0807 112.4423 111.0971 106.8424 107.6508 107.4834 112.4411 111.0779 111.094 106.8455 107.4784 107.6605 110.7387 111.9997 112.0019 106.5199 106.522 108.7623 118.3359 122.9454 118.7188 118.3239 124.7858 116.8904 120.0026 119.9935 120.0039 119.998 119.2903 120.7117 120.0035 119.3221 120.6744 109.5552 107.1481 107.1436 112.2 112.1961 108.3495</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 11 11 12 12 10 10 12 12 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 1 26 27 1 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">60.0009 -120.0071 -59.9049 120.087 -179.9511 0.0408 177.5656 -62.7526 57.7617 -62.2431 57.4387 177.953 53.5232 173.205 -66.2807 62.7685 -177.5484 -57.7363 -57.4163 62.2668 -177.9211 -173.1872 -53.5042 66.308 179.9884 -61.2672 61.2398 -58.5716 60.1729 -177.3202 58.54 177.2845 -60.2086 -179.9994 0.0044 0.0091 -179.987 179.9994 -0.009 -0.0091 179.9825 0.0004 -179.9554 179.9967 0.0409 -0.0004 179.9546 -179.9927 -0.0377 -0.0094 179.9457 -179.9573 -0.0022 0.0094 -179.9449 179.9573 0.003 89.9967 -28.8781 -151.1364 -89.9512 151.174 28.9157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5151 NPrTT= 25258 LenC2= 4959 LenP2D= 17147.</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= 151 RedAO= T EigKep= 6.46D-04 NBF= 151</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151</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 8 out of a maximum of 148</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="75">0.00230 0.00241 0.00262 0.00601 0.00800 0.01617 0.01707 0.02147 0.02158 0.02161 0.02218 0.02299 0.02367 0.02425 0.04130 0.05028 0.05267 0.05375 0.05404 0.05519 0.05526 0.05608 0.05940 0.06542 0.07233 0.11974 0.14415 0.15467 0.15575 0.15973 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16037 0.16169 0.16420 0.16582 0.16767 0.21322 0.22010 0.22594 0.23090 0.24983 0.26944 0.28187 0.28379 0.30554 0.32777 0.33043 0.34007 0.34039 0.34063 0.34077 0.34085 0.34092 0.34237 0.34288 0.34343 0.34470 0.34740 0.35170 0.35266 0.35435 0.36466 0.42342 0.44196 0.44738 0.46501 0.50235 0.50882</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.82881079D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00044512 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.93345 2.92263 2.94649 2.94670 2.92956 2.69054 2.68190 2.09040 2.08729 2.08892 2.08753 2.09036 2.08856 2.08863 2.08981 2.08941 2.65836 2.07111 2.66703 2.06662 2.68458 2.67807 2.82093 2.07291 2.07315 2.07715 2.07705 1.90854 1.90520 1.96255 1.90709 1.88945 1.89033 2.09088 2.14423 2.04807 1.92088 1.95098 1.93548 1.88193 1.88988 1.88266 1.95004 1.92170 1.93486 1.88287 1.88168 1.89073 1.91116 1.95231 1.95083 1.87692 1.87717 1.89248 2.12139 2.08925 2.07254 2.11773 2.09450 2.07096 2.06178 2.11027 2.11103 2.10705 2.09179 2.08430 2.11035 2.08858 2.08422 1.95626 1.78739 1.78862 1.98613 1.98570 1.93985 1.03628 -2.10855 -1.04923 2.08912 3.13569 -0.00914 -3.12960 -1.03880 1.06282 -1.04525 1.04554 -3.13602 1.01000 3.10080 -1.08076 1.03651 3.12842 -1.06280 -1.04989 1.04202 3.13397 -3.10459 -1.01268 1.07928 -3.14000 -1.06108 1.06488 -1.02959 1.04933 -3.10790 1.03636 3.11528 -1.04195 3.13699 -0.00548 -0.00154 3.13918 -3.13678 0.00488 0.00165 -3.13988 0.00082 -3.13113 -3.13991 0.01132 -0.00104 3.13112 3.14048 -0.01054 -0.00014 3.13185 3.12627 -0.02493 0.00025 -3.13194 -3.12615 0.02485 1.56651 -0.45145 -2.69744 -1.59070 2.67452 0.42854</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00032 -0.00010 0.00000 0.00000 0.00003 0.00007 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00008 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00001 -0.00003 0.00006 0.00004 -0.00001 0.00013 -0.00012 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00006 -0.00009 0.00003 0.00006 -0.00012 0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00008 0.00010 0.00009 -0.00012 -0.00010 -0.00001 -0.00037 -0.00030 -0.00028 -0.00021 -0.00033 -0.00026 0.00032 0.00033 0.00032 0.00024 0.00025 0.00024 0.00031 0.00032 0.00031 -0.00021 -0.00021 -0.00022 -0.00010 -0.00010 -0.00011 -0.00018 -0.00018 -0.00019 -0.00010 -0.00010 -0.00011 -0.00014 -0.00014 -0.00015 -0.00012 -0.00012 -0.00013 0.00006 0.00003 -0.00001 -0.00004 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00006 -0.00006 0.00003 0.00003 0.00007 0.00007 0.00026 0.00015 0.00036 0.00022 0.00012 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00010 0.00010 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00007 -0.00011 0.00008 0.00010 0.00010 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00006 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00005 0.00005 0.00008 -0.00004 -0.00008 -0.00003 -0.00025 -0.00013 -0.00025 -0.00014 -0.00025 -0.00014 0.00005 0.00004 0.00004 -0.00003 -0.00005 -0.00004 0.00018 0.00017 0.00017 -0.00003 -0.00006 -0.00005 0.00006 0.00004 0.00005 -0.00015 -0.00018 -0.00017 0.00029 0.00031 0.00027 0.00018 0.00020 0.00016 0.00038 0.00040 0.00036 0.00005 0.00000 -0.00005 -0.00011 -0.00005 -0.00001 0.00006 0.00011 -0.00002 0.00001 0.00003 0.00007 0.00001 0.00001 -0.00004 -0.00003 0.00009 0.00006 0.00007 0.00003 -0.00009 -0.00009 -0.00006 -0.00007 -0.00056 -0.00063 -0.00047 -0.00058 -0.00065 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00022 0.00000 -0.00003 -0.00002 0.00003 0.00007 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00004 -0.00001 -0.00001 0.00008 -0.00002 -0.00001 -0.00001 -0.00001 -0.00015 -0.00008 -0.00010 0.00005 0.00016 0.00014 0.00000 0.00011 -0.00012 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00007 -0.00007 -0.00001 0.00006 -0.00011 0.00005 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00013 0.00015 0.00017 -0.00016 -0.00018 -0.00003 -0.00061 -0.00043 -0.00053 -0.00035 -0.00058 -0.00040 0.00038 0.00037 0.00036 0.00021 0.00020 0.00020 0.00049 0.00048 0.00048 -0.00024 -0.00027 -0.00027 -0.00003 -0.00006 -0.00006 -0.00033 -0.00036 -0.00036 0.00019 0.00021 0.00016 0.00004 0.00006 0.00001 0.00027 0.00029 0.00024 0.00012 0.00003 -0.00006 -0.00014 -0.00011 -0.00006 0.00007 0.00012 -0.00001 0.00002 0.00008 0.00011 -0.00001 -0.00001 -0.00006 -0.00006 0.00007 0.00004 0.00001 -0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00030 -0.00047 -0.00011 -0.00036 -0.00053 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.93323 2.92263 2.94646 2.94667 2.92959 2.69061 2.68197 2.09041 2.08729 2.08891 2.08752 2.09036 2.08855 2.08862 2.08981 2.08941 2.65832 2.07116 2.66698 2.06666 2.68457 2.67806 2.82101 2.07289 2.07314 2.07714 2.07704 1.90838 1.90512 1.96245 1.90714 1.88961 1.89047 2.09088 2.14435 2.04795 1.92086 1.95094 1.93550 1.88195 1.88989 1.88267 1.95004 1.92167 1.93488 1.88286 1.88169 1.89074 1.91117 1.95230 1.95083 1.87694 1.87719 1.89244 2.12146 2.08919 2.07254 2.11779 2.09439 2.07101 2.06180 2.11029 2.11100 2.10703 2.09178 2.08433 2.11034 2.08856 2.08425 1.95639 1.78755 1.78879 1.98597 1.98552 1.93981 1.03566 -2.10898 -1.04976 2.08878 3.13511 -0.00954 -3.12922 -1.03843 1.06319 -1.04504 1.04574 -3.13582 1.01050 3.10128 -1.08028 1.03627 3.12815 -1.06308 -1.04993 1.04195 3.13391 -3.10492 -1.01304 1.07891 -3.13981 -1.06086 1.06504 -1.02955 1.04940 -3.10789 1.03662 3.11557 -1.04172 3.13711 -0.00545 -0.00160 3.13903 -3.13689 0.00482 0.00172 -3.13975 0.00081 -3.13111 -3.13984 0.01143 -0.00105 3.13111 3.14042 -0.01060 -0.00007 3.13189 3.12627 -0.02495 0.00019 -3.13200 -3.12615 0.02485 1.56621 -0.45193 -2.69754 -1.59106 2.67399 0.42837</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">0.000029 0.000009 0.002066 0.000445</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">-4.896084e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">12 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.0815 1.5466 1.5592 1.5593 1.5503 1.4238 1.4192 1.1062 1.1045 1.1054 1.1047 1.1062 1.1052 1.1053 1.1059 1.1057 1.4067 1.096 1.4113 1.0936 1.4206 1.4172 1.4928 1.0969 1.0971 1.0992 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 10 3 3 11 10 10 11 7 7 9 8 8 9 1 1 1 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 9 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">109.3512 109.16 112.4457 109.2682 108.2574 108.3082 119.7985 122.8555 117.3457 110.0581 111.7829 110.895 107.8269 108.2824 107.8684 111.7288 110.105 110.8593 107.8803 107.8125 108.3311 109.5013 111.8589 111.7745 107.5396 107.5539 108.4311 121.5468 119.7053 118.7479 121.3368 120.0061 118.6571 118.1313 120.9096 120.9533 120.7252 119.8508 119.4217 120.9141 119.6666 119.4172 112.0853 102.4101 102.4805 113.7969 113.7722 111.1449</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 11 11 12 12 10 10 12 12 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 1 26 27 1 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">59.3743 -120.8112 -60.1166 119.6979 179.662 -0.5235 -179.3127 -59.5188 60.8953 -59.8886 59.9053 -179.6806 57.8689 177.6627 -61.9232 59.3879 179.2453 -60.8942 -60.1543 59.7031 179.5635 -177.8799 -58.0225 61.838 -179.9088 -60.7952 61.0129 -58.9913 60.1223 -178.0696 59.3788 178.4923 -59.6995 179.7363 -0.3138 -0.0883 179.8617 -179.7242 0.2797 0.0945 -179.9016 0.0467 -179.4007 -179.9037 0.6489 -0.0598 179.4002 179.9364 -0.6037 -0.0079 179.4419 179.122 -1.4282 0.0143 -179.447 -179.1152 1.4235 89.7542 -25.8665 -154.5517 -91.1406 153.2388</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.2722"
                                 y3="0.0096"
                                 z3="-1.1699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.3260"
                                 y3="0.0029"
                                 z3="-0.1313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.7997"
                                 y3="0.0028"
                                 z3="0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.9947"
                                 y3="-0.7280"
                                 z3="1.0530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.6884"
                                 y3="-0.7222"
                                 z3="-1.4455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.9466"
                                 y3="1.4165"
                                 z3="-0.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1525"
                                 y3="-1.2051"
                                 z3="0.1316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1539"
                                 y3="1.2110"
                                 z3="0.1389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.9234" y3="0.0031" z3="0.3902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2319"
                                 y3="-1.2049"
                                 z3="0.3015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2305"
                                 y3="1.2111"
                                 z3="0.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4037"
                                 y3="0.0032"
                                 z3="0.5709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.0873"
                                 y3="-0.7042"
                                 z3="0.9649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7039"
                                 y3="-1.7825"
                                 z3="1.1116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.7278"
                                 y3="-0.2591"
                                 z3="2.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.3918"
                                 y3="-1.7767"
                                 z3="-1.4368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.7698"
                                 y3="-0.6978"
                                 z3="-1.6240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.1986"
                                 y3="-0.2494"
                                 z3="-2.3051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0341"
                                 y3="1.3570"
                                 z3="-0.3380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.7765"
                                 y3="1.9877"
                                 z3="0.7161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5590"
                                 y3="1.9920"
                                 z3="-1.0532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.6693"
                                 y3="-2.1564"
                                 z3="0.0651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.6402"
                                 y3="2.1763"
                                 z3="0.0820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7603"
                                 y3="-2.1528"
                                 z3="0.3626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7585"
                                 y3="2.1588"
                                 z3="0.3757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7552"
                                 y3="-0.8855"
                                 z3="1.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7543"
                                 y3="0.8887"
                                 z3="1.1095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.0216999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.679444 0.000000 5.217954 1.537749 0.000000 7.634997 1.544002 2.519147 0.000000 7.004387 1.544094 2.519388 2.517212 0.000000 7.417750 1.545550 2.583686 2.486312 2.486268 0.000000 4.769420 2.500496 1.372445 3.025674 3.025099 3.846108 0.000000 4.769348 2.500106 1.372471 3.558854 3.559674 2.821191 2.416111 0.000000 2.819719 4.281280 2.743531 5.016126 5.016428 5.105674 2.415778 2.416061 0.000000 3.589353 3.782162 2.376175 4.319298 4.319000 4.958562 1.394787 2.789884 1.394742 0.000000 3.589164 3.781815 2.376049 4.708106 4.708821 4.213493 2.789644 1.394786 1.394991 2.416011 0.000000 1.945435 5.772568 4.234819 6.458064 6.457999 6.551680 3.781472 3.781788 1.491288 2.499759 2.500103 0.000000 8.657258 2.191762 3.483427 1.096404 2.786983 2.676819 4.053140 4.452180 6.079397 5.383743 5.690153 7.534635 0.000000 7.555318 2.208000 2.815593 1.095431 2.768255 3.467540 2.793462 4.050887 5.012055 4.059607 5.008556 6.386224 1.760127 0.000000 7.692161 2.192124 2.755956 1.096611 3.484337 2.783525 3.323678 3.504079 4.931401 4.414168 4.551471 6.303054 1.770250 1.767573 0.000000 6.904419 2.208084 2.816000 2.768098 1.095453 3.467511 2.793039 4.051836 5.012641 4.059537 5.009504 6.386448 3.129399 2.567447 3.778966 0.000000 8.085814 2.191733 3.483495 2.787117 1.096305 2.676519 4.052696 4.452647 6.079539 5.383466 5.690572 7.534460 2.608304 3.129892 3.803612 1.760100 0.000000 6.574725 2.192098 2.755961 3.484203 1.096520 2.783614 3.322257 3.505239 4.931458 4.413125 4.552391 6.302456 3.803542 3.778831 4.345157 1.767460 1.770206 0.000000 8.455895 2.189502 3.528518 2.713385 2.713031 1.097314 4.674580 3.912122 6.152652 5.890929 5.306190 7.614443 2.439042 3.705028 3.133769 3.704671 2.438412 3.133539 0.000000 7.560030 2.204647 2.878072 2.745203 3.467540 1.096429 4.173846 2.795434 5.112133 5.141192 4.101835 6.492626 3.004401 3.791583 2.592048 4.353582 3.697921 3.803450 1.757972 0.000000 7.113988 2.204701 2.877912 3.467609 2.745455 1.096465 4.173301 2.795634 5.111853 5.140652 4.101848 6.492058 3.698368 4.353643 3.803295 3.791860 3.004476 2.592492 1.758026 1.782624 0.000000 5.534908 2.728700 2.163153 2.902371 2.900967 4.245496 1.084655 3.407413 3.389871 2.139112 3.874105 4.637783 3.821158 2.318310 3.407472 2.316653 3.820167 3.404887 4.881429 4.694428 4.693696 0.000000 5.513031 2.758820 2.179500 3.862832 3.863895 2.445135 3.416750 1.082372 3.374882 3.871105 2.117208 4.616764 4.578132 4.581597 3.741332 4.582692 4.578786 3.743111 3.516562 2.236388 2.237060 4.332831 0.000000 3.651599 4.646378 3.360687 5.011660 5.010666 5.934313 2.147161 3.876771 2.162237 1.086947 3.405790 2.718913 6.054390 4.541718 5.141546 4.540840 6.053562 5.139304 6.810625 6.152338 6.151440 2.447749 4.958048 0.000000 3.650565 4.646299 3.360793 5.602255 5.602843 4.798464 3.876510 2.147481 2.162046 3.405480 1.086920 2.718712 6.535848 5.999034 5.351313 5.999859 6.536135 5.352080 5.891219 4.550975 4.550866 4.961012 2.416677 4.311620 0.000000 2.497367 6.268571 4.757462 6.751926 6.931381 7.205790 4.039412 4.539474 2.157290 2.666883 3.376594 1.094076 7.845820 6.521093 6.575655 6.710661 8.006255 6.889914 8.232856 7.146220 7.266394 4.719074 5.453221 2.476814 3.712717 0.000000 2.497339 6.268515 4.757478 6.940167 7.115575 6.848828 4.539094 4.039798 2.157284 3.376170 2.667326 1.094130 8.003058 6.988824 6.643932 7.166767 8.160949 6.956420 7.935599 6.634298 6.764045 5.470982 4.693112 3.712764 2.476860 1.774210 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9141474 0.2543896 0.2512293</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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0.00300 0.00283 -0.00410 0.00344 -0.00105 0.00015 0.00051 -0.00062 0.00017 0.00103 0.00035 0.00019 0.00010 0.00028 -0.01067 -0.00922 -0.00485 -0.00180 -0.00612 -0.00282 0.00046 0.01625 -0.00131 0.02420 -0.00410 0.02455 0.02284 0.03988 -0.02356 0.00296 0.01806 0.07283 0.04932 0.07384 -0.02755 0.03281 0.00929 0.02585 0.03460 -0.03742 0.02085 -0.00405 0.01120 -0.10769 -0.13533 -0.08090 0.02149 0.04067 -0.09150 -0.14899 0.26897 0.20486 0.18516 0.02454 -0.17206 0.25817 0.33551 0.48234 -0.14214 0.74460 0.47365 -0.19541 0.41169 -0.87248 -0.88060 0.04025 -0.71216 0.13674 -0.30726 0.08183 0.96454 0.08258 0.06545 0.53501 -0.08595 0.47631 -0.89383 0.96030 0.37541 -0.15002 -0.48509 0.49685 -0.47269 0.62529 0.63837 -0.70388 0.29088 0.30418 -0.56500 -0.69324 -0.22479 -0.57321 -0.28579 -0.55829 0.17840 -0.06057 0.00463 -0.08651 0.46252 0.29835 -0.25442 -0.24128 -0.09769 -0.46911 0.25928 -0.04786 -0.27372 0.58898 0.04452 -0.06472 -0.39403 -0.05888 -0.11934 -0.19527 0.33479 -0.09577 -0.18391 0.31063 0.70334 -1.40892 -0.01379 -0.38381 -0.62204 0.31621 0.84820 -0.38030 0.43106 1.31805 -0.13589 1.90751 -0.38310 -0.21595 0.07757 0.02714 0.09296 1.10084 -0.57376 0.20388 -0.11344 -0.16250 0.00852 0.00128 0.07668 -0.04402 -0.01769 -0.06959 0.04880 0.10859 0.00631 -0.05941 0.06398 -0.00968 -0.03204 0.00500</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="151">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="151">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="151">1.21272 0.76850 1.28792 1.36175 1.01422 0.48712 0.54335 0.23344 0.02933 0.03096 0.02294 1.17435 0.81394 0.72628 0.50084 0.85769 0.86337 0.85765 0.05154 -0.00052 0.00525 1.17435 0.81383 0.75827 0.37056 0.91452 0.93954 0.76288 -0.14383 -0.31086 0.19177 1.17425 0.81424 0.72694 0.69198 0.91156 0.91127 0.89092 0.20822 0.21369 0.17489 1.17425 0.81424 0.72687 0.69232 0.92098 0.91165 0.88141 0.22066 0.21414 0.15979 1.17424 0.81421 0.72492 0.71290 0.91324 0.88098 0.92173 0.24988 0.15267 0.22774 1.17429 0.81397 0.75099 0.52043 0.93393 0.94829 0.77585 0.09623 0.16251 0.23418 1.17430 0.81394 0.74994 0.54900 0.93253 0.95260 0.77148 0.03922 0.18509 0.24698 1.17434 0.81401 0.75629 0.33958 0.88942 0.93328 0.79465 -0.19323 -0.23759 0.21547 1.17436 0.81396 0.75180 0.55453 0.93468 0.93643 0.76046 0.08678 0.14856 0.24027 1.17436 0.81395 0.75231 0.54782 0.93683 0.93523 0.75865 0.10244 0.13436 0.23856 1.17432 0.81407 0.71738 0.92018 0.88576 0.98160 0.78332 0.12508 0.36867 0.14485 0.51493 0.27143 0.51722 0.26656 0.51435 0.26030 0.51717 0.26665 0.51500 0.27189 0.51415 0.25792 0.51488 0.26048 0.51562 0.26603 0.51546 0.26409 0.52148 0.23121 0.52250 0.21306 0.52069 0.24079 0.52093 0.24068 0.51387 0.19659 0.51383 0.19621</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1045 0.0097 1.6266</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6599</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.7721 -77.4791 -85.4882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1171 7.6759 0.0249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1923 6.1007 -1.9084 -0.1171 7.6759 0.0249</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-147.7617 -1.5759 29.5077 -27.1253 0.3192 37.6284 -29.2065 1.8641 14.1836 -0.1460</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4040.8230 -491.7286 -429.1016 -3.8498 233.1022 3.4495 0.7847 108.3169 -0.4723 -724.5613 -698.7947 -166.6064 0.9972 51.3385 -4.3814</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.503492"
                                 y3="-0.043962"
                                 z3="-1.203138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.399293"
                                 y3="0.010616"
                                 z3="-0.135889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.864941"
                                 y3="0.036491"
                                 z3="0.056557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.05685"
                                 y3="-0.748644"
                                 z3="1.056712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.735835"
                                 y3="-0.73042"
                                 z3="-1.465965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.011525"
                                 y3="1.43329"
                                 z3="-0.202692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.142328"
                                 y3="-1.187018"
                                 z3="0.145923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.120546"
                                 y3="1.241388"
                                 z3="0.147255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.991282"
                                 y3="0.004674"
                                 z3="0.404324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.25403"
                                 y3="-1.206408"
                                 z3="0.315456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.280449"
                                 y3="1.227586"
                                 z3="0.317211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.470598"
                                 y3="-0.011009"
                                 z3="0.603696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.154514"
                                 y3="-0.784842"
                                 z3="0.924477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.690942"
                                 y3="-1.788052"
                                 z3="1.132617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.839513"
                                 y3="-0.241744"
                                 z3="2.014704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.35641"
                                 y3="-1.767883"
                                 z3="-1.463412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.831542"
                                 y3="-0.769878"
                                 z3="-1.612514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.287965"
                                 y3="-0.20876"
                                 z3="-2.331294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.105803"
                                 y3="1.358048"
                                 z3="-0.338665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.829663"
                                 y3="2.003875"
                                 z3="0.727002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.608897"
                                 y3="2.013546"
                                 z3="-1.053396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.67896"
                                 y3="-2.140558"
                                 z3="0.082902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.631892"
                                 y3="2.206119"
                                 z3="0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.784018"
                                 y3="-2.165202"
                                 z3="0.371059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.829884"
                                 y3="2.175442"
                                 z3="0.374121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.841097"
                                 y3="-0.916813"
                                 z3="1.104147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.862468"
                                 y3="0.896217"
                                 z3="1.084804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.0216999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.985015 0.000000 5.514833 1.546590 0.000000 7.922264 1.559216 2.534011 0.000000 7.276548 1.559326 2.531100 2.543085 0.000000 7.723901 1.550255 2.574117 2.519719 2.520616 0.000000 4.970935 2.570532 1.423773 3.084825 3.087546 3.901261 0.000000 4.985722 2.605313 1.419200 3.661860 3.651060 2.918398 2.428505 0.000000 2.982868 4.423688 2.877493 5.145555 5.136533 5.238081 2.457477 2.460765 0.000000 3.770466 3.877064 2.470195 4.398033 4.395343 5.042960 1.406746 2.812376 1.420619 0.000000 3.783689 3.902155 2.467660 4.823329 4.810824 4.328239 2.807837 1.411334 1.417175 2.434138 0.000000 2.081491 5.916340 4.370185 6.584596 6.581858 6.689857 3.826982 3.830556 1.492773 2.534805 2.532380 0.000000 8.946324 2.199530 3.499880 1.106193 2.780256 2.738073 4.106766 4.580674 6.218095 5.459027 5.827303 7.670988 0.000000 7.762570 2.220220 2.796631 1.104546 2.805927 3.501838 2.798256 4.093334 5.066310 4.070487 5.052811 6.434455 1.786560 0.000000 8.019560 2.209645 2.794761 1.105410 3.516335 2.784272 3.414775 3.616604 5.098100 4.535980 4.691961 6.470060 1.792423 1.786399 0.000000 7.077987 2.219734 2.791156 2.807221 1.104672 3.502300 2.798128 4.080325 5.053001 4.063853 5.036883 6.427563 3.146675 2.617572 3.828810 0.000000 8.376595 2.200212 3.498107 2.779455 1.106169 2.741163 4.108091 4.573125 6.210705 5.456251 5.817745 7.668685 2.557511 3.142196 3.797336 1.787250 0.000000 6.886493 2.209144 2.790515 3.515855 1.105219 2.784028 3.420139 3.597754 5.083416 4.532804 4.670251 6.466400 3.796830 3.828215 4.380980 1.785712 1.792799 0.000000 8.765438 2.183773 3.522201 2.735969 2.740313 1.105257 4.735115 4.016465 6.289523 5.977635 5.427605 7.756560 2.487947 3.750260 3.114670 3.754581 2.495191 3.119293 0.000000 7.854568 2.214245 2.860110 2.781489 3.506320 1.105881 4.212033 2.873466 5.228999 5.210743 4.202805 6.615758 3.093731 3.816082 2.588644 4.387260 3.764413 3.813445 1.783612 0.000000 7.405528 2.213025 2.860442 3.504698 2.777710 1.105669 4.214966 2.868742 5.227061 5.211916 4.198012 6.618538 3.759241 4.386061 3.814808 3.811964 3.091104 2.583537 1.783604 1.794060 0.000000 5.736499 2.763144 2.185137 2.922344 2.935679 4.277243 1.095985 3.428341 3.440279 2.159436 3.903661 4.693084 3.824355 2.296570 3.464872 2.311669 3.833012 3.485553 4.915406 4.713461 4.719366 0.000000 5.752902 2.827189 2.182302 3.943869 3.931563 2.518538 3.428803 1.093609 3.439329 3.905749 2.160606 4.691962 4.696640 4.614037 3.819302 4.600663 4.688061 3.796787 3.601011 2.298369 2.289748 4.346932 0.000000 3.791213 4.742496 3.458807 5.090261 5.085502 6.022920 2.172174 3.909260 2.180006 1.096934 3.430377 2.745763 6.121914 4.554940 5.270512 4.546019 6.116863 5.264164 6.899782 6.228479 6.228059 2.479900 5.002655 0.000000 3.815977 4.778338 3.455147 5.735536 5.716269 4.931809 3.904848 2.174420 2.176969 3.431029 1.097064 2.743214 6.699193 6.059907 5.507955 6.037499 6.683814 5.473606 6.033951 4.676038 4.665489 5.000696 2.478815 4.340887 0.000000 2.554251 6.429641 4.914573 6.900160 7.063728 7.361334 4.105957 4.611735 2.181904 2.720076 3.431419 1.099181 7.998718 6.589947 6.776089 6.762084 8.140715 7.061798 8.391062 7.291893 7.405702 4.792849 5.549574 2.515446 3.760314 0.000000 2.555294 6.440809 4.913737 7.112194 7.258785 7.014119 4.610831 4.106403 2.181568 3.437568 2.714006 1.099130 8.192903 7.082003 6.861211 7.229472 8.321610 7.121693 8.107582 6.792609 6.906438 5.554311 4.786807 3.768510 2.504573 1.813259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8680730 0.2356774 0.2330772</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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5151 NPrTT= 25258 LenC2= 4944 LenP2D= 17027.</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= 151 RedAO= T EigKep= 7.20D-04 NBF= 151</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151</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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27.</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">-440.662698408281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.748597320209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085898911928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.933218554197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184621233988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.932903689656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000314864541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939291827093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006388137437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939580073930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288246837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939591658265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011584335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939592347206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939592380936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939592392093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939592394691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939592394714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.939592394715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-440.939592395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.304210488957e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.342212081661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.084285855143e+02</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=67699975.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89121 IEndB=       89121 NGot=  4160749568 MDV=  4094805422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4094805422 LenY=  4094782180</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=  11476 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">-8.27986789e-01 3.83087644e-03 6.39965436e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019572304 0.000064108 -0.027468563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011827539 -0.000359877 -0.001662262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065803284 0.008749203 -0.008421113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000645805 -0.002319630 0.003421288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248238 -0.002183829 -0.003390143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001378186 0.000600596 0.000212275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022854742 -0.021396499 0.002517770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026806196 0.021221903 0.003135623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017301162 0.001708608 0.006522397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928972 -0.013949656 0.000668049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061081 0.010229875 0.001306823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009603676 -0.000141682 0.023561278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006367913 0.000879932 -0.001799516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003104286 -0.005999845 -0.000054140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708023 0.002926457 0.005095360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003027673 -0.005986825 0.000732195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006668987 0.000867351 0.000191561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002954471 0.002902246 -0.004463459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004995188 -0.003316276 -0.000601663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002094655 0.003657911 0.004929202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003254841 0.003522773 -0.004168643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005914994 -0.003744322 -0.000531253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008225876 0.002056488 -0.000900601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005539068 -0.004600480 0.000316167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005634410 0.004650369 0.000364114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002267657 -0.004572780 0.000244949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002175242 0.004533883 0.000242305</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065803284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011063256</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">-440.954500078247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954514337718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014259471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954514368034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954514374220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954514382407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954514382734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954514382754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954514382751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-440.954514383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.296494893908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.316228043600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.958205799558e+02</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=67699975.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89121 IEndB=       89121 NGot=  4160749568 MDV=  4094805422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4094805422 LenY=  4094782180</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=  11476 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="151">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="151">O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.296494893908D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT991.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T11:37:42.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.007748 0.149596 0.528961 -0.717961 -0.716308 -0.772505 -0.410672 -0.415090 0.513779 -0.401833 -0.394511 -0.915244 0.213641 0.216224 0.225351 0.216180 0.213103 0.227934 0.224635 0.218350 0.220457 0.247317 0.264445 0.238516 0.238385 0.289545 0.289957</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
                               size="151">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="151">1.21526 0.76775 1.25176 1.35382 1.03644 0.48777 0.56526 0.29758 0.03086 0.03467 0.02273 1.17439 0.81397 0.72535 0.51584 0.84496 0.86329 0.85421 0.05839 0.00449 0.01072 1.17446 0.81388 0.75691 0.43564 0.90358 0.91489 0.74035 -0.14531 -0.28699 0.19796 1.17428 0.81427 0.72586 0.70008 0.90611 0.90555 0.88425 0.20338 0.21139 0.17201 1.17428 0.81427 0.72583 0.70036 0.91659 0.90654 0.87295 0.21459 0.21335 0.15624 1.17426 0.81424 0.72351 0.71665 0.91016 0.87510 0.91842 0.24024 0.14693 0.22715 1.17437 0.81401 0.75113 0.54520 0.92235 0.93152 0.76496 0.08787 0.15232 0.24608 1.17437 0.81399 0.74951 0.57611 0.91946 0.93615 0.76275 0.04511 0.17767 0.25616 1.17438 0.81406 0.75646 0.37114 0.88318 0.92207 0.78857 -0.18927 -0.25327 0.20944 1.17440 0.81400 0.75204 0.56945 0.92528 0.92841 0.75372 0.09151 0.13496 0.24285 1.17440 0.81399 0.75261 0.56309 0.92502 0.92834 0.75268 0.10339 0.11783 0.24165 1.17445 0.81408 0.72499 0.90047 0.87253 0.97828 0.73900 0.12601 0.33761 0.18484 0.51074 0.27914 0.51320 0.27173 0.51055 0.26623 0.51304 0.27101 0.51080 0.27983 0.51039 0.26389 0.51115 0.27038 0.51139 0.27235 0.51139 0.27042 0.51743 0.25297 0.51833 0.23120 0.51548 0.25220 0.51543 0.25307 0.51070 0.20568 0.51078 0.20564</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.063904 0.134395 0.494613 -0.697172 -0.694994 -0.746666 -0.389805 -0.411265 0.523250 -0.386624 -0.373012 -0.852266 0.210116 0.215069 0.223222 0.215946 0.209374 0.225717 0.218467 0.216254 0.218197 0.229599 0.250462 0.232327 0.231504 0.283615 0.283581</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">-1.15787124e+00 1.53965027e-02 7.37817390e-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">-2.9430 0.0391 1.8753</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4900</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.3770 -77.7066 -86.2949</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1825 9.0976 -0.0576</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5841 7.0862 -1.5021 0.1825 9.0976 -0.0576</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-180.0177 0.1286 30.8666 -30.5138 1.4344 43.8156 -35.0065 2.1738 14.7428 -0.3816</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4425.0431 -502.5137 -446.2024 15.0045 274.6038 14.0136 -2.3161 125.9610 -3.0085 -775.7506 -755.1021 -170.8607 0.2806 58.0021 -1.8360</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">-440.9545144</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.866E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.928E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.1516707,5.2684531,-1.1167824,0.1356529,6.7638478,-0.0428509</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15Br1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1578712 0.0153965 0.7378174</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="4.50349235"
                        y3="-0.04396166"
                        z3="-1.20313786">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000262 -0.000004439 0.000015735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000060196 -0.000015209 -0.000011699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000076415 0.000008053 -0.000019893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027445 -0.000003674 0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027448 -0.000002342 -0.000001270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009668 0.000022469 -0.000001880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000063147 0.000004629 0.000008960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000083264 0.000002343 0.000012359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024091 -0.000003792 0.000012543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016879 -0.000013293 0.000001015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014686 0.000004948 0.000008908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000045141 0.000001294 -0.000022978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000210 0.000001022 -0.000008276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005510 -0.000002931 -0.000005098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005702 -0.000001220 -0.000005957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001470 0.000002051 -0.000005417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003681 0.000001004 -0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000522 0.000000274 -0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008557 0.000002250 -0.000001885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000472 0.000002721 -0.000004940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004845 0.000003453 0.000002603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015995 -0.000013898 0.000002696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016538 0.000007161 0.000000731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007130 0.000003752 0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004892 -0.000005333 0.000003765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000015496 0.000004152 0.000011796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000017749 -0.000005442 0.000007042</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.39929264"
                        y3="0.01061629"
                        z3="-0.13588938"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.86494093"
                        y3="0.0364908"
                        z3="0.05655664"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.05684987"
                        y3="-0.74864352"
                        z3="1.0567116"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.73583453"
                        y3="-0.73041986"
                        z3="-1.46596502"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.01152507"
                        y3="1.43328971"
                        z3="-0.20269176"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14232842"
                        y3="-1.1870182"
                        z3="0.14592317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12054646"
                        y3="1.2413883"
                        z3="0.14725453"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99128192"
                        y3="0.00467427"
                        z3="0.40432449"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.25403003"
                        y3="-1.20640813"
                        z3="0.31545577"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.28044859"
                        y3="1.22758581"
                        z3="0.31721073"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4705983"
                        y3="-0.01100945"
                        z3="0.60369649"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.15451384"
                        y3="-0.78484219"
                        z3="0.92447696"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.69094194"
                        y3="-1.78805233"
                        z3="1.13261663"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.83951273"
                        y3="-0.24174404"
                        z3="2.01470405"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.3564097"
                        y3="-1.76788345"
                        z3="-1.46341221"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.83154242"
                        y3="-0.76987786"
                        z3="-1.61251449"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.28796503"
                        y3="-0.2087601"
                        z3="-2.33129355"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.10580271"
                        y3="1.3580478"
                        z3="-0.33866543"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.829663"
                        y3="2.00387518"
                        z3="0.7270024"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.60889731"
                        y3="2.01354613"
                        z3="-1.05339633"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.67895961"
                        y3="-2.14055759"
                        z3="0.0829022"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.63189182"
                        y3="2.20611906"
                        z3="0.08559989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.78401835"
                        y3="-2.16520169"
                        z3="0.37105907"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.82988359"
                        y3="2.17544222"
                        z3="0.37412099"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.84109731"
                        y3="-0.91681281"
                        z3="1.10414673"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.86246759"
                        y3="0.89621731"
                        z3="1.0848037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.0216999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087836</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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15Br)]</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="4.50349"
                        y3="-0.04396"
                        z3="-1.20314"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.39929"
                        y3="0.01062"
                        z3="-0.13589"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.86494"
                        y3="0.03649"
                        z3="0.05656"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.05685"
                        y3="-0.74864"
                        z3="1.05671"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.73584"
                        y3="-0.73042"
                        z3="-1.46597"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.01152"
                        y3="1.43329"
                        z3="-0.20269"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14233"
                        y3="-1.18702"
                        z3="0.14592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12055"
                        y3="1.24139"
                        z3="0.14726"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99128"
                        y3="0.00467"
                        z3="0.40432"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.25403"
                        y3="-1.20641"
                        z3="0.31546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.28045"
                        y3="1.22759"
                        z3="0.31721"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4706"
                        y3="-0.01101"
                        z3="0.6037"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.15451"
                        y3="-0.78484"
                        z3="0.92448"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.69094"
                        y3="-1.78805"
                        z3="1.13262"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.83951"
                        y3="-0.24174"
                        z3="2.0147"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.35641"
                        y3="-1.76788"
                        z3="-1.46341"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.83154"
                        y3="-0.76988"
                        z3="-1.61251"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.28797"
                        y3="-0.20876"
                        z3="-2.33129"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.1058"
                        y3="1.35805"
                        z3="-0.33867"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.82966"
                        y3="2.00387"
                        z3="0.7270"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6089"
                        y3="2.01355"
                        z3="-1.0534"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.67896"
                        y3="-2.14056"
                        z3="0.0829"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.63189"
                        y3="2.20612"
                        z3="0.0856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.78402"
                        y3="-2.1652"
                        z3="0.37106"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.82988"
                        y3="2.17544"
                        z3="0.37412"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8411"
                        y3="-0.91681"
                        z3="1.10415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.86247"
                        y3="0.89622"
                        z3="1.0848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 Br 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.0216999999999</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/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/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-6696.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=000087836-Freq.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 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">000087836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000223 0.000059 0.075737 0.026435</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.511284e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">649.8034542794</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">151</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">343</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">151</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="4.503492"
                                 y3="-0.043962"
                                 z3="-1.203138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.399293"
                                 y3="0.010616"
                                 z3="-0.135889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.864941"
                                 y3="0.036491"
                                 z3="0.056557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.05685"
                                 y3="-0.748644"
                                 z3="1.056712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.735835"
                                 y3="-0.73042"
                                 z3="-1.465965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.011525"
                                 y3="1.43329"
                                 z3="-0.202692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.142328"
                                 y3="-1.187018"
                                 z3="0.145923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.120546"
                                 y3="1.241388"
                                 z3="0.147255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.991282"
                                 y3="0.004674"
                                 z3="0.404324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.25403"
                                 y3="-1.206408"
                                 z3="0.315456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.280449"
                                 y3="1.227586"
                                 z3="0.317211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.470598"
                                 y3="-0.011009"
                                 z3="0.603696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.154514"
                                 y3="-0.784842"
                                 z3="0.924477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.690942"
                                 y3="-1.788052"
                                 z3="1.132617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.839513"
                                 y3="-0.241744"
                                 z3="2.014704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.35641"
                                 y3="-1.767883"
                                 z3="-1.463412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.831542"
                                 y3="-0.769878"
                                 z3="-1.612514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.287965"
                                 y3="-0.20876"
                                 z3="-2.331294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.105803"
                                 y3="1.358048"
                                 z3="-0.338665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.829663"
                                 y3="2.003875"
                                 z3="0.727002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.608897"
                                 y3="2.013546"
                                 z3="-1.053396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.67896"
                                 y3="-2.140558"
                                 z3="0.082902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.631892"
                                 y3="2.206119"
                                 z3="0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.784018"
                                 y3="-2.165202"
                                 z3="0.371059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.829884"
                                 y3="2.175442"
                                 z3="0.374121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.841097"
                                 y3="-0.916813"
                                 z3="1.104147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.862468"
                                 y3="0.896217"
                                 z3="1.084804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.0216999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.985015 0.000000 5.514832 1.546590 0.000000 7.922264 1.559216 2.534011 0.000000 7.276548 1.559326 2.531101 2.543085 0.000000 7.723901 1.550255 2.574117 2.519720 2.520616 0.000000 4.970934 2.570532 1.423773 3.084825 3.087546 3.901261 0.000000 4.985721 2.605313 1.419199 3.661860 3.651060 2.918398 2.428504 0.000000 2.982868 4.423688 2.877493 5.145555 5.136534 5.238081 2.457477 2.460765 0.000000 3.770466 3.877064 2.470195 4.398033 4.395344 5.042960 1.406746 2.812376 1.420619 0.000000 3.783689 3.902155 2.467660 4.823330 4.810825 4.328239 2.807837 1.411334 1.417175 2.434138 0.000000 2.081491 5.916340 4.370185 6.584596 6.581858 6.689856 3.826982 3.830555 1.492773 2.534805 2.532379 0.000000 8.946324 2.199530 3.499881 1.106193 2.780256 2.738073 4.106766 4.580675 6.218095 5.459027 5.827303 7.670988 0.000000 7.762569 2.220219 2.796630 1.104545 2.805928 3.501838 2.798257 4.093334 5.066310 4.070487 5.052812 6.434455 1.786560 0.000000 8.019560 2.209645 2.794761 1.105410 3.516335 2.784272 3.414776 3.616604 5.098100 4.535980 4.691961 6.470061 1.792422 1.786398 0.000000 7.077987 2.219733 2.791156 2.807221 1.104672 3.502299 2.798128 4.080324 5.053001 4.063853 5.036884 6.427563 3.146675 2.617572 3.828809 0.000000 8.376594 2.200211 3.498107 2.779454 1.106168 2.741163 4.108090 4.573125 6.210704 5.456250 5.817745 7.668684 2.557510 3.142195 3.797336 1.787249 0.000000 6.886493 2.209145 2.790516 3.515856 1.105220 2.784028 3.420139 3.597755 5.083416 4.532804 4.670251 6.466399 3.796830 3.828215 4.380981 1.785712 1.792799 0.000000 8.765438 2.183774 3.522201 2.735970 2.740313 1.105258 4.735116 4.016466 6.289523 5.977635 5.427606 7.756559 2.487947 3.750260 3.114670 3.754581 2.495191 3.119294 0.000000 7.854568 2.214245 2.860110 2.781489 3.506320 1.105881 4.212033 2.873466 5.229000 5.210742 4.202805 6.615758 3.093731 3.816081 2.588644 4.387259 3.764413 3.813445 1.783612 0.000000 7.405528 2.213025 2.860441 3.504698 2.777711 1.105669 4.214966 2.868742 5.227060 5.211916 4.198013 6.618537 3.759240 4.386061 3.814807 3.811964 3.091104 2.583537 1.783605 1.794059 0.000000 5.736499 2.763144 2.185137 2.922343 2.935679 4.277244 1.095985 3.428342 3.440280 2.159437 3.903662 4.693084 3.824355 2.296570 3.464873 2.311669 3.833011 3.485553 4.915406 4.713461 4.719365 0.000000 5.752902 2.827189 2.182302 3.943869 3.931563 2.518537 3.428803 1.093610 3.439329 3.905749 2.160606 4.691962 4.696640 4.614037 3.819302 4.600662 4.688060 3.796787 3.601011 2.298368 2.289748 4.346933 0.000000 3.791213 4.742496 3.458807 5.090261 5.085502 6.022920 2.172174 3.909259 2.180006 1.096934 3.430378 2.745764 6.121914 4.554940 5.270512 4.546019 6.116862 5.264164 6.899782 6.228479 6.228058 2.479900 5.002655 0.000000 3.815977 4.778339 3.455147 5.735536 5.716270 4.931809 3.904847 2.174420 2.176969 3.431029 1.097064 2.743213 6.699193 6.059907 5.507955 6.037499 6.683814 5.473607 6.033952 4.676039 4.665489 5.000696 2.478816 4.340887 0.000000 2.554251 6.429641 4.914573 6.900160 7.063728 7.361334 4.105956 4.611734 2.181904 2.720076 3.431419 1.099182 7.998718 6.589947 6.776089 6.762083 8.140714 7.061798 8.391062 7.291892 7.405702 4.792850 5.549574 2.515446 3.760313 0.000000 2.555294 6.440810 4.913738 7.112195 7.258786 7.014120 4.610830 4.106403 2.181568 3.437568 2.714006 1.099130 8.192903 7.082003 6.861211 7.229473 8.321610 7.121694 8.107583 6.792610 6.906438 5.554312 4.786807 3.768511 2.504573 1.813259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15Br</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="-3.603011"
                                 y3="-0.030509"
                                 z3="0.504463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.376737"
                                 y3="-0.009551"
                                 z3="0.234054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.874645"
                                 y3="0.040564"
                                 z3="-0.130842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.161482"
                                 y3="-0.728734"
                                 z3="-0.905291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.554274"
                                 y3="-0.805646"
                                 z3="1.563042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.98637"
                                 y3="1.402661"
                                 z3="0.427181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.159206"
                                 y3="-1.170561"
                                 z3="-0.350966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.153194"
                                 y3="1.256134"
                                 z3="-0.25743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.923233"
                                 y3="0.053526"
                                 z3="-0.802911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.208708"
                                 y3="-1.168075"
                                 z3="-0.679202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.219243"
                                 y3="1.26427"
                                 z3="-0.58639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.370124"
                                 y3="0.061787"
                                 z3="-1.170075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="5.236576"
                                 y3="-0.782046"
                                 z3="-0.650355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.800035"
                                 y3="-1.760327"
                                 z3="-1.064013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.058332"
                                 y3="-0.182429"
                                 z3="-1.860718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.171026"
                                 y3="-1.838015"
                                 z3="1.475672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.625767"
                                 y3="-0.862753"
                                 z3="1.831833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.01374"
                                 y3="-0.31336"
                                 z3="2.39189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.057424"
                                 y3="1.310228"
                                 z3="0.683876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.915633"
                                 y3="2.011105"
                                 z3="-0.49356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.492826"
                                 y3="1.953573"
                                 z3="1.249017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.679026"
                                 y3="-2.131633"
                                 z3="-0.26546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.660274"
                                 y3="2.212082"
                                 z3="-0.099269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.734963"
                                 y3="-2.118124"
                                 z3="-0.833243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.752517"
                                 y3="2.219564"
                                 z3="-0.667518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.686741"
                                 y3="-0.819664"
                                 z3="-1.7454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.69863"
                                 y3="0.991349"
                                 z3="-1.655961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Br 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.0216999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8680729 0.2356774 0.2330772</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= 5151 NPrTT= 25258 LenC2= 4944 LenP2D= 17027.</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= 151 RedAO= T EigKep= 7.20D-04 NBF= 151</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151</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= 149 150 150 150 150 MxSgAt= 27 MxSgA2= 27.</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">-440.705030492194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.778503794914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073473302720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.948208431540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169704636626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.946678304210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001530127330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.953844082510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007165778300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954441807698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000597725188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954473772876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031965177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954475589209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001816333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954475677766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954475684536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954475690004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954475690020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.954475690036</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">-440.954475690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.296496135611e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.316227982468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.958204389380e+02</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=67700227.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89373 IEndB=       89373 NGot=  4160749568 MDV=  4094805170</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4094805170 LenY=  4094781928</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=  11476 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 4160749143 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=67618933.</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= 11476 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 0 Test12= 5.60D-15 1.19D-09 XBig12= 3.76D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 83 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.60D-15 1.19D-09 XBig12= 7.60D+01 1.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.60D-15 1.19D-09 XBig12= 2.45D-01 4.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.60D-15 1.19D-09 XBig12= 4.67D-05 8.67D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.60D-15 1.19D-09 XBig12= 7.75D-09 6.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.60D-15 1.19D-09 XBig12= 3.95D-13 5.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.60D-15 1.19D-09 XBig12= 2.51D-16 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 371 with 84 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 138.86 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">201.959 -0.325 115.891 -3.076 0.215 98.715</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">325.981 -0.729 227.005 -6.918 1.190 164.202</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">PT838.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T11:39:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.95378 -9.92621 -9.92510 -9.92083 -9.91391 -9.91377 -9.90945 -9.90892 -9.88776 -9.88773 -9.88689 -0.79288 -0.75472 -0.72815 -0.68243 -0.68144 -0.62152 -0.61913 -0.61373 -0.55261 -0.54148 -0.49843 -0.45339 -0.43327 -0.41343 -0.40062 -0.39434 -0.38612 -0.38051 -0.36718 -0.36294 -0.35000 -0.34068 -0.33341 -0.32290 -0.31315 -0.31263 -0.29212 -0.28868 -0.28095 -0.23621 -0.23537 -0.22941 -0.21807</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.08055 -0.04389 -0.01661 0.04600 0.04703 0.05601 0.07457 0.09185 0.09728 0.10821 0.11384 0.11760 0.12495 0.12804 0.14597 0.14853 0.14864 0.15779 0.16160 0.16659 0.17231 0.17597 0.18323 0.19759 0.20721 0.20950 0.23279 0.23705 0.23960 0.26090 0.26562 0.27871 0.27938 0.29130 0.29918 0.30129 0.31233 0.32007 0.33651 0.34899 0.35892 0.36574 0.37658 0.38127 0.38696 0.39482 0.39717 0.41115 0.41583 0.42471 0.43287 0.44297 0.44952 0.45438 0.46106 0.48060 0.49353 0.50016 0.52000 0.52601 0.53079 0.57618 0.61848 0.62183 0.65389 0.66208 0.71473 0.74544 0.74916 0.81083 0.87775 0.91153 0.92450 0.94802 0.95289 0.96073 0.99736 1.03319 1.04323 1.07585 1.08139 1.08277 1.10788 1.12515 1.13691 1.14695 1.15850 1.18330 1.20651 1.25221 1.25433 1.29765 1.32661 1.43669 1.49727 6.08009 22.32130 22.51820 22.56215 22.57047 22.61271 22.62689 22.63431 22.66311 22.70685 22.71888 22.78651</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.063957 0.134613 0.494665 -0.697158 -0.695189 -0.746558 -0.389876 -0.411263 0.523062 -0.386570 -0.372939 -0.852177 0.210096 0.215055 0.223198 0.215965 0.209411 0.225738 0.218438 0.216209 0.218178 0.229621 0.250431 0.232317 0.231504 0.283606 0.283580</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.063957 0.134613 0.494665 -0.048809 -0.044076 -0.093734 -0.160255 -0.160831 0.523062 -0.154253 -0.141435 -0.284991</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">1.23490082e+00 3.14696007e-02 -5.99917583e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.01958848e+02 -3.24976019e-01 1.15891203e+02 -3.07553132e+00 2.14760389e-01 9.87152297e+01</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">-13.0247 -4.6973 -0.0004 -0.0002 0.0005 8.6671 31.6387 44.2774 63.9653</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">31.4434 44.2206 63.8423 112.6855 186.9993 192.8103 230.2583 248.1600 287.8170 303.7173 320.9159 342.9827 348.7526 394.5199 405.8633 457.0443 498.1724 512.8615 587.3824 636.5172 651.4017 754.9448 806.3916 838.1364 844.1904 850.6034 872.1483 918.1493 931.0599 942.1180 963.2902 975.2591 1009.4240 1020.5174 1023.3506 1087.4654 1109.3194 1137.7799 1196.5341 1203.2249 1205.9543 1216.2065 1241.0980 1273.2301 1313.9113 1374.1405 1375.1077 1376.9793 1405.0884 1411.3450 1458.6212 1459.0352 1463.9431 1466.5852 1478.8008 1487.2113 1494.8286 1507.4086 1575.1325 1618.9491 2973.4281 2974.7469 2979.4491 3066.6683 3069.1645 3070.3748 3071.0822 3078.1429 3079.6746 3082.5122 3118.6718 3124.4604 3142.7088 3151.3220 3167.0280</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.6530 5.6427 3.7706 4.9229 1.3225 2.1653 2.7618 1.0842 2.6967 1.0503 2.8594 2.7015 2.4547 3.2447 2.8120 2.8540 2.9800 4.4165 2.5952 6.7634 4.1425 3.6272 3.6642 2.6891 1.3383 1.7051 1.4675 1.7475 1.6423 1.2046 1.3597 1.3842 2.7403 1.4901 1.3890 1.1978 2.5067 1.2348 1.1703 2.9594 1.1243 2.5432 2.6954 3.2708 1.3291 4.0635 1.2484 1.2392 1.2026 3.0727 1.1323 1.0512 1.0482 1.0658 1.0727 1.0505 1.1261 2.1507 6.5846 6.2748 1.0350 1.0346 1.0358 1.0575 1.1001 1.0999 1.1003 1.0987 1.0993 1.0993 1.0871 1.0897 1.0961 1.1112 1.0933</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0021 0.0065 0.0091 0.0368 0.0272 0.0474 0.0863 0.0393 0.1316 0.0571 0.1735 0.1872 0.1759 0.2976 0.2729 0.3513 0.4357 0.6844 0.5276 1.6145 1.0356 1.2180 1.4039 1.1130 0.5619 0.7269 0.6577 0.8679 0.8388 0.6300 0.7434 0.7757 1.6451 0.9143 0.8570 0.8346 1.8175 0.9418 0.9872 2.5243 0.9634 2.2164 2.4461 3.1241 1.3519 4.5208 1.3908 1.3844 1.3989 3.6061 1.4193 1.3185 1.3235 1.3506 1.3821 1.3690 1.4826 2.8793 9.6253 9.6898 5.3916 5.3944 5.4175 5.8594 6.1055 6.1095 6.1145 6.1334 6.1428 6.1542 6.2297 6.2676 6.3784 6.5019 6.4606</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.4848 0.5547 0.1268 1.3383 0.6941 0.8080 2.5913 0.1942 1.8952 0.1059 0.6162 6.0043 2.5927 11.8511 0.3367 0.3378 12.1126 32.2238 73.2087 0.0850 9.2278 0.2791 3.9147 13.8315 3.8031 37.0175 1.9829 3.5144 2.4164 0.2174 0.0069 0.0636 3.7715 4.2225 0.2712 6.6064 32.6970 4.7885 31.4181 6.5476 32.4280 2.0041 50.5245 23.4303 0.0839 2.2185 17.8949 21.1873 8.1445 11.4291 5.4373 0.1329 0.5922 0.6562 15.5530 12.2034 12.5116 18.8483 0.6578 37.4437 30.8495 32.6303 30.5588 18.2344 1.4594 11.7463 14.6470 101.8241 53.5567 44.7304 9.5004 14.8641 21.2354 4.4841 10.7992</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.0216999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,10,11,7,8,12,9,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:27BrCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;;s7s9;s8s9;s1s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
