<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236000</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-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.89961"
                        y3="0.00247"
                        z3="1.38212"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.52861"
                        y3="-0.00283"
                        z3="-1.62268"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.78737"
                        y3="-0.00155"
                        z3="-0.89027"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.68033"
                        y3="-0.00116"
                        z3="-0.64963"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.40349"
                        y3="-1.21443"
                        z3="-0.54351"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.40359"
                        y3="1.21258"
                        z3="-0.54797"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.21819"
                        y3="1.21282"
                        z3="-0.19641"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.21846"
                        y3="-1.21359"
                        z3="-0.19258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.62596"
                        y3="-1.21801"
                        z3="0.13341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62605"
                        y3="1.21854"
                        z3="0.12893"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.28745"
                        y3="1.21098"
                        z3="0.70331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.28773"
                        y3="-1.20867"
                        z3="0.70713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22405"
                        y3="0.00083"
                        z3="0.4600"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.82513"
                        y3="0.00193"
                        z3="1.15598"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.59573"
                        y3="-0.88154"
                        z3="-2.29992"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.59577"
                        y3="0.87355"
                        z3="-2.30295"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.92707"
                        y3="-2.16047"
                        z3="-0.79635"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.92724"
                        y3="2.1577"
                        z3="-0.8043"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.80192"
                        y3="2.15697"
                        z3="-0.54035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8024"
                        y3="-2.15891"
                        z3="-0.53353"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.10002"
                        y3="-2.16319"
                        z3="0.40088"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.10022"
                        y3="2.16464"
                        z3="0.39294"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.70197"
                        y3="2.15505"
                        z3="1.05353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.70246"
                        y3="-2.15153"
                        z3="1.06033"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.65744"
                        y3="0.00313"
                        z3="1.85636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C13H11Br"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.04309999999987</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/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,7,8,5,6,9,10,2,4,3,13,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:25BrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s11s12;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;/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-1466.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=000236000.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">79 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 3 4 15 16 5 6 7 8 9 17 10 18 11 19 12 20 13 21 13 22 14 23 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9125 1.5061 1.5077 1.1114 1.1114 1.4039 1.4039 1.403 1.403 1.3974 1.089 1.3974 1.089 1.3974 1.0877 1.3974 1.0877 1.3964 1.0907 1.3964 1.0907 1.3985 1.0889 1.3985 1.0889 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 3 4 4 15 2 2 5 2 2 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 1 1 9 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 15 16 15 16 16 5 6 6 7 8 8 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 13 22 22 14 23 23 14 24 24 9 10 10 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">110.708 110.4726 110.4734 110.3646 110.3641 104.2885 120.1889 120.188 119.6229 120.1499 120.1501 119.7 120.3839 120.0788 119.5364 120.3838 120.0778 119.5376 120.0112 120.1478 119.8404 120.0111 120.148 119.8403 119.062 120.0829 120.8551 119.0621 120.0839 120.854 120.2461 119.8149 119.9389 120.2461 119.815 119.9389 119.2582 119.2574 121.4844 119.7852 120.1074 120.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 15 15 16 16 3 3 15 15 16 16 2 2 6 6 2 2 5 5 2 2 8 8 2 2 7 7 3 3 17 17 3 3 18 18 4 4 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 6 5 6 5 6 7 8 7 8 7 8 9 17 9 17 10 18 10 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 14 23 14 23 14 24 14 24 1 10 1 10 1 9 1 9 12 25 12 25 11 25 11 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">89.9269 -89.9413 -32.637 147.4947 -147.5091 32.6227 89.9677 -89.9895 -147.4055 32.6374 -32.6599 147.3829 179.8559 -0.4943 -0.2752 179.3747 -179.8558 0.494 0.2752 -179.3749 179.867 -0.4051 -0.1757 179.5522 -179.8669 0.405 0.1758 -179.5523 0.0433 179.9673 -179.6085 0.3156 -0.0433 -179.9674 179.6087 -0.3153 0.0322 179.9569 -179.6965 0.2282 -0.0325 -179.9573 179.6964 -0.2284 -179.8302 0.1945 0.2464 -179.7289 179.8302 -0.1945 -0.2464 179.729 0.1115 179.9987 -179.8131 0.0741 -0.1114 -179.9986 179.8134 -0.0738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5565 NPrTT= 28042 LenC2= 5263 LenP2D= 18107.</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= 163 RedAO= T EigKep= 7.76D-04 NBF= 163</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163</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 3 out of a maximum of 138</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="69">0.00664 0.00686 0.01487 0.01496 0.02050 0.02057 0.02076 0.02081 0.02082 0.02087 0.02105 0.02108 0.02108 0.02114 0.02116 0.02117 0.02129 0.02130 0.02131 0.02134 0.04871 0.05892 0.10063 0.13332 0.15900 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16108 0.18175 0.21116 0.22000 0.22000 0.22008 0.22341 0.23481 0.24562 0.24994 0.24995 0.25000 0.31634 0.32268 0.32448 0.32635 0.34705 0.34731 0.34930 0.34935 0.34937 0.34959 0.35068 0.35085 0.35110 0.41635 0.41682 0.41683 0.41800 0.45214 0.45301 0.45401 0.45525 0.45909 0.46006 0.46190 0.48586</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.05711204D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172599 0.00000199 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000154 0.00000071 0.00000071</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">3.71481 2.89136 2.89452 2.09052 2.09052 2.67963 2.67963 2.68027 2.68027 2.67044 2.07192 2.67044 2.07192 2.67087 2.07371 2.67087 2.07371 2.66420 2.06776 2.66421 2.06777 2.67267 2.07134 2.67267 2.07134 2.07071 1.97261 1.90553 1.90554 1.90687 1.90689 1.86321 2.10988 2.10992 2.06324 2.10695 2.10695 2.06909 2.11819 2.08995 2.07505 2.11818 2.08995 2.07506 2.10892 2.08629 2.08798 2.10891 2.08629 2.08797 2.07546 2.10355 2.10417 2.07547 2.10355 2.10416 2.09667 2.09227 2.09424 2.09667 2.09227 2.09424 2.08368 2.08367 2.11582 2.08610 2.09854 2.09854 1.56105 -1.56143 -0.56503 2.59567 -2.59603 0.56468 1.55975 -1.55999 -2.59810 0.56534 -0.56560 2.59784 -3.11941 0.02383 0.00357 -3.13637 3.11940 -0.02385 -0.00358 3.13635 -3.11465 0.02930 0.00556 -3.13367 3.11464 -0.02931 -0.00557 3.13366 -0.00083 -3.13919 3.13912 0.00076 0.00084 3.13920 -3.13910 -0.00074 -0.00133 -3.13959 3.13790 -0.00036 0.00134 3.13960 -3.13789 0.00037 -3.13889 -0.00203 -0.00054 3.13633 3.13889 0.00203 0.00054 -3.13633 -0.00300 -3.13912 3.13526 -0.00087 0.00299 3.13912 -3.13527 0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00035 0.00005 -0.00007 -0.00018 -0.00018 -0.00032 -0.00032 -0.00021 -0.00021 0.00014 0.00002 0.00014 0.00002 -0.00021 -0.00001 -0.00021 -0.00001 -0.00039 -0.00022 -0.00040 -0.00022 -0.00023 -0.00009 -0.00023 -0.00009 -0.00005 0.00006 -0.00008 -0.00008 -0.00007 -0.00007 0.00024 0.00004 0.00004 -0.00008 0.00006 0.00006 -0.00012 0.00013 -0.00006 -0.00007 0.00013 -0.00006 -0.00007 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 -0.00027 0.00022 0.00005 -0.00027 0.00022 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00019 -0.00019 0.00037 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00010 0.00010 -0.00010 -0.00010 0.00000 0.00000 -0.00011 -0.00010 0.00010 0.00011 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">-0.00078 -0.00059 -0.00058 -0.00013 -0.00013 -0.00010 -0.00010 -0.00023 -0.00023 -0.00050 0.00021 -0.00050 0.00021 -0.00044 0.00022 -0.00044 0.00022 -0.00032 0.00000 -0.00033 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 0.00002 0.00007 -0.00069 -0.00069 -0.00054 -0.00054 0.00254 -0.00013 -0.00013 0.00026 -0.00006 -0.00006 0.00011 0.00006 0.00042 -0.00048 0.00006 0.00042 -0.00048 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00087 0.00036 0.00051 -0.00086 0.00035 0.00051 -0.00011 -0.00015 0.00026 -0.00011 -0.00015 0.00026 -0.00067 -0.00067 0.00135 0.00011 -0.00006 -0.00006 -0.00009 0.00008 0.00105 0.00122 -0.00123 -0.00106 -0.00017 0.00018 -0.00139 -0.00104 0.00106 0.00140 0.00024 0.00081 0.00007 0.00064 -0.00024 -0.00081 -0.00007 -0.00064 0.00041 0.00096 0.00007 0.00062 -0.00041 -0.00096 -0.00007 -0.00062 0.00019 0.00009 -0.00038 -0.00047 -0.00019 -0.00009 0.00038 0.00047 0.00022 0.00009 -0.00034 -0.00047 -0.00022 -0.00009 0.00034 0.00047 -0.00053 -0.00045 -0.00044 -0.00035 0.00053 0.00045 0.00044 0.00035 -0.00050 -0.00036 -0.00037 -0.00023 0.00050 0.00036 0.00037 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00311 0.00076 0.00031 -0.00054 -0.00054 -0.00067 -0.00068 -0.00026 -0.00026 0.00083 -0.00008 0.00083 -0.00008 -0.00009 -0.00018 -0.00009 -0.00018 -0.00064 -0.00070 -0.00064 -0.00070 -0.00045 -0.00025 -0.00045 -0.00025 -0.00015 -0.00039 -0.00030 -0.00031 -0.00036 -0.00036 0.00187 0.00033 0.00033 -0.00066 0.00035 0.00035 -0.00070 0.00066 -0.00067 0.00001 0.00066 -0.00067 0.00000 0.00039 -0.00036 -0.00003 0.00039 -0.00036 -0.00003 -0.00065 0.00099 -0.00033 -0.00065 0.00098 -0.00033 0.00011 0.00007 -0.00017 0.00011 0.00007 -0.00017 -0.00032 -0.00032 0.00064 -0.00030 0.00015 0.00015 0.00013 -0.00020 0.00107 0.00075 -0.00082 -0.00114 0.00011 -0.00004 -0.00081 -0.00095 0.00102 0.00087 0.00059 0.00061 0.00092 0.00094 -0.00059 -0.00061 -0.00092 -0.00093 0.00082 0.00078 0.00098 0.00094 -0.00082 -0.00078 -0.00098 -0.00094 -0.00027 -0.00009 -0.00028 -0.00010 0.00026 0.00009 0.00028 0.00010 -0.00067 -0.00031 -0.00064 -0.00027 0.00067 0.00031 0.00064 0.00028 -0.00065 -0.00043 -0.00082 -0.00060 0.00065 0.00043 0.00082 0.00060 0.00034 -0.00049 -0.00002 -0.00085 -0.00034 0.00048 0.00002 0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00234 0.00017 -0.00027 -0.00068 -0.00068 -0.00078 -0.00078 -0.00050 -0.00050 0.00033 0.00013 0.00033 0.00013 -0.00053 0.00004 -0.00053 0.00004 -0.00096 -0.00069 -0.00097 -0.00069 -0.00052 -0.00027 -0.00052 -0.00027 -0.00013 -0.00032 -0.00099 -0.00100 -0.00091 -0.00091 0.00441 0.00020 0.00020 -0.00040 0.00030 0.00030 -0.00060 0.00072 -0.00025 -0.00047 0.00072 -0.00025 -0.00048 0.00040 -0.00032 -0.00007 0.00040 -0.00032 -0.00007 -0.00152 0.00134 0.00018 -0.00152 0.00134 0.00018 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 -0.00099 -0.00099 0.00199 -0.00018 0.00009 0.00009 0.00004 -0.00011 0.00212 0.00197 -0.00205 -0.00220 -0.00006 0.00013 -0.00219 -0.00200 0.00208 0.00227 0.00083 0.00142 0.00099 0.00157 -0.00083 -0.00142 -0.00099 -0.00157 0.00123 0.00175 0.00105 0.00156 -0.00123 -0.00175 -0.00105 -0.00157 -0.00008 0.00000 -0.00066 -0.00057 0.00008 0.00000 0.00066 0.00057 -0.00046 -0.00022 -0.00097 -0.00074 0.00046 0.00022 0.00098 0.00075 -0.00118 -0.00088 -0.00126 -0.00096 0.00118 0.00088 0.00126 0.00096 -0.00016 -0.00085 -0.00039 -0.00108 0.00016 0.00085 0.00039 0.00108</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">3.71714 2.89152 2.89426 2.08984 2.08984 2.67885 2.67885 2.67977 2.67978 2.67076 2.07205 2.67077 2.07205 2.67034 2.07375 2.67034 2.07375 2.66324 2.06707 2.66324 2.06707 2.67216 2.07108 2.67216 2.07108 2.07058 1.97230 1.90454 1.90454 1.90597 1.90598 1.86762 2.11008 2.11012 2.06284 2.10724 2.10725 2.06849 2.11891 2.08970 2.07457 2.11890 2.08970 2.07458 2.10931 2.08596 2.08791 2.10931 2.08597 2.08790 2.07394 2.10489 2.10435 2.07395 2.10489 2.10434 2.09666 2.09219 2.09433 2.09666 2.09219 2.09433 2.08269 2.08268 2.11781 2.08592 2.09863 2.09863 1.56109 -1.56155 -0.56291 2.59764 -2.59808 0.56248 1.55969 -1.55986 -2.60030 0.56334 -0.56352 2.60012 -3.11858 0.02525 0.00456 -3.13480 3.11857 -0.02527 -0.00456 3.13478 -3.11342 0.03105 0.00661 -3.13211 3.11341 -0.03106 -0.00662 3.13209 -0.00092 -3.13919 3.13846 0.00019 0.00092 3.13920 -3.13844 -0.00017 -0.00179 -3.13981 3.13693 -0.00110 0.00180 3.13983 -3.13691 0.00112 -3.14008 -0.00291 -0.00180 3.13537 3.14007 0.00290 0.00180 -3.13537 -0.00316 -3.13997 3.13487 -0.00195 0.00315 3.13997 -3.13487 0.00194</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">0.000396 0.000121 0.008369 0.001727</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">-5.219972e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 3 4 15 16 5 6 7 8 9 17 10 18 11 19 12 20 13 21 13 22 14 23 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9658 1.53 1.5317 1.1063 1.1063 1.418 1.418 1.4183 1.4183 1.4131 1.0964 1.4131 1.0964 1.4134 1.0974 1.4134 1.0974 1.4098 1.0942 1.4098 1.0942 1.4143 1.0961 1.4143 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 3 4 4 15 2 2 5 2 2 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 1 1 9 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 15 16 15 16 16 5 6 6 7 8 8 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 13 22 22 14 23 23 14 24 24 9 10 10 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">113.0225 109.1789 109.1795 109.2558 109.2566 106.754 120.887 120.8893 118.2149 120.7191 120.7195 118.5499 121.3633 119.7452 118.8915 121.3625 119.7452 118.8922 120.832 119.5355 119.6324 120.8319 119.5359 119.6321 118.9152 120.5245 120.56 118.9159 120.5245 120.5594 120.1302 119.8784 119.9911 120.1303 119.8783 119.9911 119.3861 119.3856 121.2277 119.5247 120.2373 120.2373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 4 15 15 16 16 3 3 15 15 16 16 2 2 6 6 2 2 5 5 2 2 8 8 2 2 7 7 3 3 17 17 3 3 18 18 4 4 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 6 5 6 5 6 7 8 7 8 7 8 9 17 9 17 10 18 10 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 14 23 14 23 14 24 14 24 1 10 1 10 1 9 1 9 12 25 12 25 11 25 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">89.4415 -89.4635 -32.3741 148.7209 -148.7415 32.3535 89.3673 -89.3809 -148.8604 32.3914 -32.4064 148.8454 -178.729 1.3655 0.2046 -179.7009 178.7287 -1.3667 -0.2049 179.6997 -178.4561 1.679 0.3188 -179.5461 178.4558 -1.6796 -0.3191 179.5456 -0.0478 -179.8626 179.8585 0.0437 0.0484 179.8629 -179.857 -0.0425 -0.0763 -179.8854 179.7885 -0.0205 0.0769 179.886 -179.7877 0.0215 -179.8454 -0.1164 -0.0307 179.6984 179.8451 0.1161 0.0307 -179.6984 -0.1717 -179.8585 179.6372 -0.0497 0.1714 179.8583 -179.6375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.89961"
                                 y3="0.002472"
                                 z3="1.382122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.528614"
                                 y3="-0.002825"
                                 z3="-1.622681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.787368"
                                 y3="-0.001545"
                                 z3="-0.890267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.680329"
                                 y3="-0.001162"
                                 z3="-0.649625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.403486"
                                 y3="-1.214434"
                                 z3="-0.54351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.403594"
                                 y3="1.212575"
                                 z3="-0.547965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.218189"
                                 y3="1.212822"
                                 z3="-0.196409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.218458"
                                 y3="-1.213589"
                                 z3="-0.192576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.625958"
                                 y3="-1.218013"
                                 z3="0.133405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.626054"
                                 y3="1.218537"
                                 z3="0.128925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.287454"
                                 y3="1.210978"
                                 z3="0.703313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.287725"
                                 y3="-1.208665"
                                 z3="0.707134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.224049"
                                 y3="0.000834"
                                 z3="0.459998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.825125"
                                 y3="0.001928"
                                 z3="1.155983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.595728"
                                 y3="-0.881544"
                                 z3="-2.299917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.595766"
                                 y3="0.873546"
                                 z3="-2.302947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.92707"
                                 y3="-2.16047"
                                 z3="-0.796354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.927244"
                                 y3="2.157704"
                                 z3="-0.804295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.801915"
                                 y3="2.156969"
                                 z3="-0.540345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.802396"
                                 y3="-2.158912"
                                 z3="-0.533526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.100024"
                                 y3="-2.163194"
                                 z3="0.400884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.100216"
                                 y3="2.164644"
                                 z3="0.392938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.701974"
                                 y3="2.155051"
                                 z3="1.053532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.702459"
                                 y3="-2.151534"
                                 z3="1.060329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.657443"
                                 y3="0.003127"
                                 z3="1.856356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.04309999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,7,8,5,6,9,10,2,4,3,13,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:25BrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s11s12;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.204392 0.000000 4.698330 1.506068 0.000000 6.886480 1.507743 2.479403 0.000000 4.172745 2.523017 1.403902 3.315600 0.000000 4.172734 2.523022 1.403920 3.315731 2.427013 0.000000 7.390519 2.523235 3.315041 1.403016 4.373623 3.638805 0.000000 7.390898 2.523237 3.315240 1.403017 3.638906 4.373995 2.426414 0.000000 2.866770 3.809441 2.430661 4.542903 1.397378 2.804674 5.429871 4.855373 0.000000 2.866771 3.809433 2.430662 4.542988 2.804673 1.397363 4.855159 5.430276 2.436554 0.000000 8.303571 3.807199 4.540251 2.425402 5.426058 4.855062 1.397437 2.797123 6.418196 5.941343 0.000000 8.303910 3.807201 4.540398 2.425403 4.855060 5.426431 2.797123 1.397438 5.941456 6.418599 2.419646 0.000000 1.912543 4.291858 2.785792 5.028339 2.407977 2.407979 5.614066 5.614406 1.396411 1.396427 6.627467 6.627757 0.000000 8.727665 4.311378 5.046013 2.803637 5.630825 5.631040 2.424350 2.424350 6.644576 6.644750 1.398500 1.398499 7.083449 0.000000 6.673652 1.111440 2.162051 2.162151 2.681909 3.384074 3.382823 2.680372 4.051361 4.548570 4.543504 4.049224 4.794415 4.811733 0.000000 6.673654 1.111439 2.162061 2.162144 3.384123 2.681854 2.680460 3.382740 4.548619 4.051314 4.049277 4.543439 4.794422 4.811723 1.755093 0.000000 5.020473 2.730799 2.165478 3.388609 1.088984 3.415583 4.650988 3.339982 2.153810 3.893633 5.601596 4.575031 3.394962 5.574132 2.493044 3.714042 0.000000 5.020472 2.730781 2.165482 3.388814 3.415572 1.088983 3.340071 4.651372 3.893633 2.153808 4.575243 5.602037 3.394972 5.574502 3.713941 2.492906 4.318181 0.000000 7.297135 2.730834 3.389102 2.164314 4.651985 3.341740 1.087653 3.413958 5.608075 4.575531 2.156017 3.884756 5.559669 3.408095 3.712619 2.491733 5.114018 2.741893 0.000000 7.297820 2.730841 3.389450 2.164316 3.342128 4.652473 3.413960 1.087653 4.576069 5.608669 3.884756 2.156017 5.560283 3.408094 2.491557 3.712494 2.742091 5.114433 4.315886 0.000000 2.981853 4.682844 3.418797 5.350675 2.161080 3.895383 6.327530 5.435089 1.090711 3.425597 7.230240 6.465930 2.168385 7.294903 4.753476 5.494666 2.480950 4.984334 6.601419 4.990678 0.000000 2.981827 4.682846 3.418809 5.350819 3.895381 2.161078 5.434954 6.328000 3.425587 1.090711 6.465921 7.230748 2.168388 7.295199 5.494609 4.753421 4.984334 2.480972 4.990187 6.602051 4.327845 0.000000 8.872926 4.678542 5.346349 3.411312 6.322159 5.433220 2.156795 3.886044 7.229586 6.463427 1.088923 3.406784 7.277550 2.159074 5.487740 4.749393 6.593470 4.988105 2.480055 4.973673 8.083339 6.834198 0.000000 8.873493 4.678545 5.346571 3.411312 5.433335 6.322627 3.886044 2.156796 6.463707 7.230143 3.406784 1.088923 7.278022 2.159073 4.749306 5.487648 4.987975 6.593975 4.973673 2.480054 6.834382 8.084008 4.306590 0.000000 9.568812 5.399163 6.098354 3.891422 6.631491 6.631719 3.409863 3.409863 7.583381 7.583572 2.159926 2.159926 8.004232 1.087785 5.878331 5.878320 6.550176 6.550572 4.305491 4.305490 8.184720 8.185049 2.487614 2.487613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4248476 0.1859580 0.1855224</array>
                  </module>
               </module>
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                        <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>
                     </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="163">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="163">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="163">1.21245 0.78791 1.03773 1.37552 1.26003 0.25496 0.53705 0.46266 0.01130 0.02926 0.01811 1.17418 0.81413 0.71643 0.77177 0.87589 0.94325 0.89150 0.08217 0.33361 0.15923 1.17439 0.81397 0.75976 0.35742 0.87002 0.92287 0.79901 -0.06636 -0.25735 0.09978 1.17439 0.81397 0.75993 0.35347 0.84144 0.92683 0.82278 0.00967 -0.23894 0.02665 1.17436 0.81402 0.75424 0.53228 0.88638 0.93676 0.80592 0.10938 0.16150 0.20505 1.17436 0.81402 0.75424 0.53227 0.88638 0.93672 0.80596 0.10937 0.16115 0.20542 1.17436 0.81404 0.75304 0.53075 0.86276 0.93134 0.83724 0.14081 0.16585 0.17959 1.17436 0.81404 0.75304 0.53076 0.86276 0.93139 0.83720 0.14081 0.16625 0.17924 1.17436 0.81405 0.75544 0.50529 0.89155 0.93168 0.80607 0.04633 0.08770 0.17148 1.17436 0.81405 0.75544 0.50529 0.89155 0.93176 0.80598 0.04635 0.08815 0.17102 1.17439 0.81412 0.75653 0.50722 0.85647 0.93900 0.82468 0.11217 0.09360 0.15361 1.17439 0.81412 0.75653 0.50722 0.85647 0.93895 0.82472 0.11221 0.09318 0.15399 1.17446 0.81401 0.74760 0.66020 0.78734 0.95612 0.81776 0.02515 0.05141 0.19785 1.17438 0.81416 0.75513 0.52137 0.86941 0.91657 0.83682 0.18733 -0.03302 0.20271 0.51041 0.26817 0.51041 0.26817 0.51867 0.24477 0.51867 0.24477 0.52073 0.25077 0.52073 0.25076 0.51463 0.23650 0.51463 0.23650 0.51958 0.25198 0.51959 0.25198 0.51952 0.24754</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9885 -0.0018 -1.0176</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2338</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2926 -79.6497 -93.1898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0067 -4.5618 -0.0232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5819 11.0610 -2.4791 -0.0067 -4.5618 -0.0232</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-179.0028 -0.0696 -41.5779 -44.4082 0.0162 11.8159 -53.9786 -0.0246 -13.3187 -0.0216</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5175.1146 -549.1030 -583.5443 -0.5238 -287.9785 -0.4166 -0.0896 -191.7997 0.0155 -879.8117 -934.7333 -198.8348 -0.0975 -70.7980 -0.1141</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.01563"
                                 y3="0.002428"
                                 z3="1.416065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.532779"
                                 y3="-0.00277"
                                 z3="-1.627924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.818486"
                                 y3="-0.001525"
                                 z3="-0.910216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.723094"
                                 y3="-0.00116"
                                 z3="-0.663925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.455819"
                                 y3="-1.217755"
                                 z3="-0.556222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.456031"
                                 y3="1.215903"
                                 z3="-0.560741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.277686"
                                 y3="1.218864"
                                 z3="-0.19954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.277825"
                                 y3="-1.219623"
                                 z3="-0.195624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.690961"
                                 y3="-1.228201"
                                 z3="0.130264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.691172"
                                 y3="1.228667"
                                 z3="0.125708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.355135"
                                 y3="1.223042"
                                 z3="0.715165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.355271"
                                 y3="-1.220737"
                                 z3="0.719094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.29515"
                                 y3="0.000805"
                                 z3="0.465129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.896964"
                                 y3="0.001925"
                                 z3="1.179483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.595337"
                                 y3="-0.89175"
                                 z3="-2.283366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.595374"
                                 y3="0.883961"
                                 z3="-2.286401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.987446"
                                 y3="-2.173759"
                                 z3="-0.818523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.987835"
                                 y3="2.171007"
                                 z3="-0.826607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.865863"
                                 y3="2.17108"
                                 z3="-0.557155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.866121"
                                 y3="-2.173033"
                                 z3="-0.550181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.171804"
                                 y3="-2.174849"
                                 z3="0.394747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.172187"
                                 y3="2.176201"
                                 z3="0.386683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.772962"
                                 y3="2.175052"
                                 z3="1.062362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.773201"
                                 y3="-2.17158"
                                 z3="1.069357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.733812"
                                 y3="0.003108"
                                 z3="1.886871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.04309999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,7,8,5,6,9,10,2,4,3,13,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:25BrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s11s12;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.328566 0.000000 4.798711 1.530040 0.000000 7.052431 1.531714 2.553485 0.000000 4.248650 2.565005 1.417998 3.405465 0.000000 4.248650 2.565036 1.418002 3.405690 2.433662 0.000000 7.568511 2.564639 3.403041 1.418338 4.472515 3.751149 0.000000 7.568715 2.564644 3.403167 1.418339 3.751017 4.472894 2.438490 0.000000 2.927767 3.871099 2.468501 4.649758 1.413135 2.824214 5.548365 4.979469 0.000000 2.927762 3.871114 2.468494 4.649918 2.824200 1.413134 4.979501 5.548721 2.456872 0.000000 8.488278 3.867606 4.643332 2.462542 5.542489 4.977480 1.413364 2.820770 6.550265 6.074974 0.000000 8.488456 3.867610 4.643423 2.462542 4.977251 5.542908 2.820768 1.413365 6.074841 6.550661 2.443782 0.000000 1.965791 4.362789 2.832922 5.143689 2.431293 2.431302 5.742992 5.743178 1.409835 1.409837 6.766289 6.766444 0.000000 8.915734 4.381701 5.157744 2.850241 5.757827 5.758184 2.450450 2.450451 6.783423 6.783721 1.414319 1.414317 7.227503 0.000000 6.779993 1.106256 2.162623 2.165081 2.701212 3.408483 3.409886 2.701283 4.091279 4.593577 4.591298 4.091483 4.846315 4.867311 0.000000 6.780024 1.106256 2.162630 2.165091 3.408536 2.701176 2.701355 3.409847 4.593637 4.091268 4.091534 4.591273 4.846345 4.867323 1.775714 0.000000 5.094649 2.771174 2.180724 3.477228 1.096412 3.431594 4.749118 3.458378 2.167081 3.920555 5.722627 4.704435 3.420817 5.708160 2.508888 3.742945 0.000000 5.094649 2.771224 2.180726 3.477630 3.431592 1.096411 3.458818 4.749637 3.920569 2.167087 4.705006 5.723259 3.420828 5.708816 3.742869 2.508792 4.344774 0.000000 7.480080 2.765735 3.471397 2.179544 4.745289 3.456495 1.097362 3.434718 5.726456 4.703298 2.176121 3.918109 5.691328 3.441877 3.738312 2.502221 5.204548 2.866391 0.000000 7.480459 2.765750 3.471626 2.179548 3.456570 4.745703 3.434720 1.097361 4.703479 5.726894 3.918110 2.176119 5.691674 3.441875 2.502101 3.738245 2.866157 5.205014 4.344119 0.000000 3.030400 4.746900 3.458955 5.459463 2.182883 3.918422 6.447279 5.564121 1.094214 3.447798 7.365409 6.604410 2.180284 7.437851 4.796872 5.544051 2.498688 5.014767 6.720960 5.125776 0.000000 3.030380 4.746928 3.458952 5.459712 3.918409 2.182882 5.564285 6.447738 3.447794 1.094214 6.604721 7.365962 2.180280 7.438340 5.543981 4.796851 5.014755 2.498698 5.125700 6.721466 4.351058 0.000000 9.060064 4.741238 5.450683 3.452235 6.439806 5.558489 2.177738 3.916859 7.364322 6.599848 1.096106 3.438558 7.419046 2.179811 5.540440 4.793558 6.716500 5.121856 2.501975 5.014198 8.221746 6.977939 0.000000 9.060358 4.741244 5.450820 3.452235 5.558321 6.440274 3.916857 2.177739 6.599792 7.364799 3.438559 1.096107 7.419295 2.179809 4.793489 5.540399 5.121314 6.717158 5.014197 2.501971 6.977693 8.222387 4.346637 0.000000 9.760803 5.477454 6.217051 3.946010 6.765407 6.765784 3.444376 3.444376 7.728456 7.728782 2.182174 2.182172 8.153869 1.095770 5.942947 5.942959 6.692585 6.693279 4.347240 4.347236 8.334788 8.335329 2.514038 2.514034 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3916730 0.1778813 0.1777109</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= 159 159 160 160 160 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5565 NPrTT= 28042 LenC2= 5244 LenP2D= 17952.</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= 163 RedAO= T EigKep= 8.64D-04 NBF= 163</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163</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= 160 160 161 161 161 MxSgAt= 25 MxSgA2= 25.</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">-514.442106507650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.518144454930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076037947279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.655275504937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137131050008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.652749557325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002525947612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.658658751409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005909194083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659482493654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000823742245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659493997727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011504073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659495131129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001133402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659495171689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659495187469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659495188886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659495188924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659495188922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-514.659495189</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">5.036271889586e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.689742581171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.210753513678e+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=91637314.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      100263 IEndB=      100263 NGot=   939524096 MDV=   850092173</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   850092173 LenY=   850065163</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=  13366 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">-7.82340960e-01 -7.11838769e-04 -4.00361792e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">35 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017537300 0.000016450 0.009603586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002085475 -0.000032153 -0.017248960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891898 -0.000003477 -0.009114713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037551 -0.000018142 -0.009662488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001837027 -0.001816092 -0.000437870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001847829 0.001806749 -0.000450382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000753772 0.002857892 0.000020367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000753855 -0.002858718 0.000029776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003593593 -0.010646022 0.002778445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606905 0.010644085 0.002746667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003579834 0.009742470 0.003983348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003582209 -0.009727406 0.004013999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001566298 0.000007344 -0.000776373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007612184 0.000010712 0.006551009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607524 0.000225613 0.004514068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609268 -0.000208890 0.004514546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652467 -0.003869905 -0.001804124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001650295 0.003864021 -0.001818545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190089 0.004946618 -0.002933321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188256 -0.004955676 -0.002917900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000308 -0.001466758 0.000906365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999639 0.001470491 0.000900889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155904 0.004145177 0.001616320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002156860 -0.004140076 0.001629937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004259780 0.000005694 0.003355355</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017537300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004884208</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">-514.664843517349</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664896879835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053362486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664889525620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007354216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664900325298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010799678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664900665903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664900684092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664900690750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664900691076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664900691094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664900691102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-514.664900691</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.030118215398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.667019145989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.100690915634e+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=91637314.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      100263 IEndB=      100263 NGot=   939524096 MDV=   850092173</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   850092173 LenY=   850065163</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=  13366 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="163">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT531S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T18:02:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.013020 -0.762152 0.526465 0.509792 -0.379894 -0.379900 -0.389783 -0.389825 -0.183959 -0.183962 -0.231780 -0.231777 -0.231909 -0.244856 0.221417 0.221420 0.236560 0.236559 0.228500 0.228504 0.248872 0.248872 0.228439 0.228439 0.232939</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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>
                        </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="163">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="163">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="163">1.21388 0.78276 1.03081 1.37266 1.25704 0.26639 0.54463 0.47007 0.01146 0.02964 0.01879 1.17422 0.81414 0.71686 0.77280 0.86062 0.94682 0.88768 0.08205 0.31888 0.16382 1.17443 0.81401 0.75850 0.38306 0.86344 0.91394 0.79135 -0.06754 -0.25005 0.10795 1.17444 0.81401 0.75843 0.38036 0.83533 0.91763 0.81420 0.00847 -0.23698 0.03870 1.17440 0.81405 0.75390 0.54841 0.87843 0.93191 0.79971 0.11066 0.15535 0.20793 1.17440 0.81405 0.75390 0.54841 0.87843 0.93185 0.79976 0.11065 0.15502 0.20830 1.17440 0.81407 0.75262 0.54799 0.85555 0.92469 0.83025 0.14260 0.15960 0.17942 1.17440 0.81407 0.75262 0.54798 0.85554 0.92475 0.83020 0.14260 0.15998 0.17907 1.17439 0.81409 0.75582 0.51794 0.88361 0.92751 0.80207 0.04550 0.09004 0.17281 1.17439 0.81409 0.75582 0.51793 0.88362 0.92760 0.80197 0.04554 0.09045 0.17236 1.17442 0.81415 0.75625 0.51909 0.84911 0.93230 0.82021 0.11566 0.09153 0.15416 1.17442 0.81415 0.75625 0.51909 0.84911 0.93225 0.82026 0.11568 0.09114 0.15453 1.17454 0.81402 0.74886 0.66763 0.76753 0.94771 0.80583 0.04982 0.03646 0.20211 1.17442 0.81418 0.75514 0.53444 0.86250 0.90849 0.83158 0.18704 -0.03050 0.20301 0.51186 0.26896 0.51186 0.26896 0.51536 0.25353 0.51536 0.25353 0.51652 0.26213 0.51652 0.26213 0.51245 0.23971 0.51245 0.23971 0.51603 0.25906 0.51603 0.25906 0.51580 0.25524</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.001868 -0.737892 0.510911 0.495418 -0.374742 -0.374779 -0.381171 -0.381192 -0.183789 -0.183780 -0.226892 -0.226892 -0.214512 -0.240294 0.219184 0.219183 0.231105 0.231108 0.221350 0.221349 0.247842 0.247841 0.224907 0.224906 0.228963</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">-8.34778128e-01 -7.26441076e-04 -4.24568073e-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">-2.1218 -0.0018 -1.0791</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3805</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.9119 -79.5617 -93.6365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0071 -4.9669 -0.0248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.8752 11.4750 -2.5998 -0.0071 -4.9669 -0.0248</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-189.7469 -0.0692 -42.6035 -46.0460 0.0230 12.7890 -56.4854 -0.0226 -14.0794 -0.0230</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5435.8278 -555.2459 -602.3924 -0.5359 -307.5749 -0.4144 -0.0847 -202.0992 0.0201 -915.6059 -979.1101 -202.5460 -0.1103 -74.5880 -0.1104</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">-514.6649007</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.104E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.563E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.5984699,8.5313562,-1.9328863,-0.0053141,-3.6927767,-0.018447</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11Br1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8347781 -0.0007264 -0.4245681</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.01563046"
                        y3="0.00242832"
                        z3="1.41606533">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000296145 -0.000000118 0.000192215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000165583 -0.000001496 -0.000646865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000154959 0.000001926 0.000076412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000042609 -0.000000135 -0.000047382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000181416 0.000612650 -0.000070390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000183999 -0.000614929 -0.000070116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000151228 -0.000245215 0.000153742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000150818 0.000245859 0.000153390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000572059 -0.000304673 0.000326336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000575117 0.000303506 0.000326792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000068098 -0.000105851 -0.000015805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000068128 0.000105911 -0.000016527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.001146309 0.000000672 -0.000655145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000066392 -0.000000160 -0.000147245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000038654 -0.000052927 0.000371349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000038959 0.000055125 0.000372008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013603 -0.000019984 -0.000038423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013953 0.000020087 -0.000038083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024594 -0.000019617 -0.000041773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024972 0.000019523 -0.000042039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026786 0.000225950 -0.000034384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000027091 -0.000226039 -0.000033447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000035517 -0.000074306 -0.000035341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000035440 0.000074239 -0.000035746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000063162 0.000000003 -0.000003533</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.53277857"
                        y3="-0.00277036"
                        z3="-1.62792443"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.81848577"
                        y3="-0.00152504"
                        z3="-0.91021621"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.723094"
                        y3="-0.00115989"
                        z3="-0.66392519"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.45581864"
                        y3="-1.21775474"
                        z3="-0.5562223"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.45603142"
                        y3="1.21590302"
                        z3="-0.56074071"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.27768619"
                        y3="1.21886369"
                        z3="-0.19954039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.27782505"
                        y3="-1.21962295"
                        z3="-0.19562442"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.69096097"
                        y3="-1.22820131"
                        z3="0.13026425"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.69117192"
                        y3="1.22866659"
                        z3="0.125708"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.35513451"
                        y3="1.22304188"
                        z3="0.71516458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.35527091"
                        y3="-1.22073733"
                        z3="0.71909441"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29515005"
                        y3="0.00080488"
                        z3="0.46512918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.89696388"
                        y3="0.00192509"
                        z3="1.17948319"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.59533723"
                        y3="-0.8917504"
                        z3="-2.28336619"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.59537398"
                        y3="0.88396115"
                        z3="-2.28640098"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.98744631"
                        y3="-2.1737593"
                        z3="-0.81852288"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.98783515"
                        y3="2.17100721"
                        z3="-0.82660703"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.86586273"
                        y3="2.17108044"
                        z3="-0.55715456"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.86612131"
                        y3="-2.1730333"
                        z3="-0.55018143"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.17180354"
                        y3="-2.17484925"
                        z3="0.39474734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.17218681"
                        y3="2.17620095"
                        z3="0.38668298"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.77296174"
                        y3="2.17505196"
                        z3="1.0623622"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.77320124"
                        y3="-2.17157952"
                        z3="1.06935665"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.7338117"
                        y3="0.00310819"
                        z3="1.88687062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.04309999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,7,8,5,6,9,10,2,4,3,13,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:25BrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s11s12;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236000</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-Dec-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11Br)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="5.01563"
                        y3="0.00243"
                        z3="1.41607"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.53278"
                        y3="-0.00277"
                        z3="-1.62792"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.81849"
                        y3="-0.00153"
                        z3="-0.91022"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.72309"
                        y3="-0.00116"
                        z3="-0.66393"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.45582"
                        y3="-1.21776"
                        z3="-0.55622"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.45603"
                        y3="1.2159"
                        z3="-0.56074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.27769"
                        y3="1.21886"
                        z3="-0.19954"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.27782"
                        y3="-1.21962"
                        z3="-0.19562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.69096"
                        y3="-1.2282"
                        z3="0.13026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.69117"
                        y3="1.22867"
                        z3="0.12571"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.35514"
                        y3="1.22304"
                        z3="0.71517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.35527"
                        y3="-1.22074"
                        z3="0.71909"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29515"
                        y3="0.00081"
                        z3="0.46513"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.89696"
                        y3="0.00193"
                        z3="1.17948"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.59534"
                        y3="-0.89175"
                        z3="-2.28337"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.59537"
                        y3="0.88396"
                        z3="-2.2864"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.98745"
                        y3="-2.17376"
                        z3="-0.81852"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.98784"
                        y3="2.17101"
                        z3="-0.82661"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.86586"
                        y3="2.17108"
                        z3="-0.55716"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.86612"
                        y3="-2.17303"
                        z3="-0.55018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1718"
                        y3="-2.17485"
                        z3="0.39475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.17219"
                        y3="2.1762"
                        z3="0.38668"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.77296"
                        y3="2.17505"
                        z3="1.06236"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7732"
                        y3="-2.17158"
                        z3="1.06936"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.73381"
                        y3="0.00311"
                        z3="1.88687"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C13H11Br"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.04309999999987</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/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,7,8,5,6,9,10,2,4,3,13,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:25BrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s11s12;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;/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-25294.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=000236000-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">79 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.001112 0.000248 0.030765 0.007291</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.631131e-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">739.2733441041</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">163</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">375</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">163</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.01563"
                                 y3="0.002428"
                                 z3="1.416065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.532779"
                                 y3="-0.00277"
                                 z3="-1.627924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.818486"
                                 y3="-0.001525"
                                 z3="-0.910216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.723094"
                                 y3="-0.00116"
                                 z3="-0.663925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.455819"
                                 y3="-1.217755"
                                 z3="-0.556222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.456031"
                                 y3="1.215903"
                                 z3="-0.560741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.277686"
                                 y3="1.218864"
                                 z3="-0.19954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.277825"
                                 y3="-1.219623"
                                 z3="-0.195624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.690961"
                                 y3="-1.228201"
                                 z3="0.130264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.691172"
                                 y3="1.228667"
                                 z3="0.125708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.355135"
                                 y3="1.223042"
                                 z3="0.715165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.355271"
                                 y3="-1.220737"
                                 z3="0.719094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.29515"
                                 y3="0.000805"
                                 z3="0.465129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.896964"
                                 y3="0.001925"
                                 z3="1.179483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.595337"
                                 y3="-0.89175"
                                 z3="-2.283366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.595374"
                                 y3="0.883961"
                                 z3="-2.286401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.987446"
                                 y3="-2.173759"
                                 z3="-0.818523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.987835"
                                 y3="2.171007"
                                 z3="-0.826607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.865863"
                                 y3="2.17108"
                                 z3="-0.557155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.866121"
                                 y3="-2.173033"
                                 z3="-0.550181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.171804"
                                 y3="-2.174849"
                                 z3="0.394747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.172187"
                                 y3="2.176201"
                                 z3="0.386683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.772962"
                                 y3="2.175052"
                                 z3="1.062362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.773201"
                                 y3="-2.17158"
                                 z3="1.069357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.733812"
                                 y3="0.003108"
                                 z3="1.886871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.04309999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,7,8,5,6,9,10,2,4,3,13,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:25BrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s11s12;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.328565 0.000000 4.798710 1.530040 0.000000 7.052430 1.531714 2.553486 0.000000 4.248649 2.565006 1.417999 3.405465 0.000000 4.248650 2.565036 1.418001 3.405690 2.433662 0.000000 7.568511 2.564639 3.403041 1.418339 4.472515 3.751149 0.000000 7.568714 2.564644 3.403167 1.418339 3.751017 4.472894 2.438490 0.000000 2.927767 3.871099 2.468501 4.649758 1.413134 2.824214 5.548365 4.979469 0.000000 2.927762 3.871114 2.468494 4.649918 2.824200 1.413134 4.979501 5.548721 2.456872 0.000000 8.488278 3.867606 4.643333 2.462543 5.542490 4.977480 1.413364 2.820770 6.550266 6.074975 0.000000 8.488456 3.867609 4.643423 2.462542 4.977251 5.542907 2.820768 1.413365 6.074841 6.550661 2.443782 0.000000 1.965791 4.362789 2.832921 5.143689 2.431293 2.431302 5.742992 5.743178 1.409835 1.409837 6.766289 6.766444 0.000000 8.915733 4.381700 5.157744 2.850241 5.757827 5.758184 2.450450 2.450451 6.783423 6.783721 1.414318 1.414317 7.227503 0.000000 6.779992 1.106256 2.162623 2.165081 2.701212 3.408482 3.409886 2.701284 4.091279 4.593577 4.591298 4.091483 4.846315 4.867311 0.000000 6.780024 1.106256 2.162631 2.165091 3.408537 2.701176 2.701356 3.409847 4.593636 4.091268 4.091535 4.591273 4.846345 4.867323 1.775714 0.000000 5.094648 2.771174 2.180724 3.477228 1.096412 3.431593 4.749118 3.458377 2.167081 3.920556 5.722628 4.704435 3.420817 5.708160 2.508887 3.742945 0.000000 5.094649 2.771224 2.180726 3.477630 3.431592 1.096410 3.458817 4.749636 3.920568 2.167087 4.705007 5.723259 3.420828 5.708816 3.742868 2.508792 4.344774 0.000000 7.480080 2.765734 3.471397 2.179543 4.745290 3.456495 1.097361 3.434717 5.726456 4.703298 2.176122 3.918108 5.691328 3.441877 3.738311 2.502221 5.204547 2.866391 0.000000 7.480458 2.765750 3.471626 2.179547 3.456570 4.745703 3.434720 1.097361 4.703478 5.726893 3.918110 2.176119 5.691673 3.441875 2.502101 3.738244 2.866156 5.205013 4.344119 0.000000 3.030399 4.746900 3.458955 5.459463 2.182882 3.918422 6.447279 5.564122 1.094214 3.447798 7.365410 6.604411 2.180284 7.437852 4.796872 5.544051 2.498689 5.014767 6.720960 5.125776 0.000000 3.030379 4.746928 3.458952 5.459712 3.918409 2.182882 5.564285 6.447739 3.447794 1.094214 6.604721 7.365962 2.180280 7.438340 5.543981 4.796851 5.014755 2.498698 5.125700 6.721465 4.351057 0.000000 9.060063 4.741238 5.450683 3.452235 6.439806 5.558489 2.177738 3.916859 7.364322 6.599848 1.096106 3.438558 7.419046 2.179811 5.540440 4.793558 6.716500 5.121856 2.501975 5.014198 8.221747 6.977939 0.000000 9.060357 4.741244 5.450820 3.452235 5.558322 6.440274 3.916858 2.177739 6.599792 7.364799 3.438559 1.096108 7.419295 2.179809 4.793489 5.540400 5.121314 6.717158 5.014197 2.501971 6.977693 8.222388 4.346638 0.000000 9.760803 5.477453 6.217052 3.946011 6.765408 6.765784 3.444376 3.444376 7.728457 7.728782 2.182174 2.182172 8.153869 1.095771 5.942947 5.942960 6.692585 6.693280 4.347240 4.347236 8.334788 8.335329 2.514038 2.514035 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11Br</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="-4.023007"
                                 y3="-0.000391"
                                 z3="-0.593934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.869075"
                                 y3="0.00105"
                                 z3="1.715635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.437133"
                                 y3="0.000732"
                                 z3="1.176595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.926359"
                                 y3="0.000384"
                                 z3="0.60735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.239947"
                                 y3="-1.216267"
                                 z3="0.909768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.240149"
                                 y3="1.217395"
                                 z3="0.908736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.416736"
                                 y3="1.21931"
                                 z3="0.073089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.416944"
                                 y3="-1.21918"
                                 z3="0.074739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.552724"
                                 y3="-1.228212"
                                 z3="0.386872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.552927"
                                 y3="1.22866"
                                 z3="0.385823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.368383"
                                 y3="1.221331"
                                 z3="-0.971882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.368588"
                                 y3="-1.22245"
                                 z3="-0.970232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.195059"
                                 y3="0.00006"
                                 z3="0.129211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.846681"
                                 y3="-0.000877"
                                 z3="-1.498887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.015135"
                                 y3="-0.886432"
                                 z3="2.359721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.015143"
                                 y3="0.889282"
                                 z3="2.358683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.258344"
                                 y3="-2.171696"
                                 z3="1.112204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.257974"
                                 y3="2.173077"
                                 z3="1.110379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.053796"
                                 y3="2.172366"
                                 z3="0.478256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.054178"
                                 y3="-2.171752"
                                 z3="0.481198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.063216"
                                 y3="-2.175434"
                                 z3="0.188198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.063584"
                                 y3="2.175623"
                                 z3="0.186338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.738163"
                                 y3="2.17252"
                                 z3="-1.37182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.738525"
                                 y3="-2.174117"
                                 z3="-1.368892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.586211"
                                 y3="-0.001361"
                                 z3="-2.307471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H11Br"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.04309999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,7,8,5,6,9,10,2,4,3,13,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:25BrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s11s12;s2;s2;s5;s6;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3916732 0.1778813 0.1777109</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= 5565 NPrTT= 28042 LenC2= 5244 LenP2D= 17952.</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= 163 RedAO= T EigKep= 8.64D-04 NBF= 163</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163</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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25.</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">-514.465490141076</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.534339793737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068849652660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.661183425337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126843631600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.659975445552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001207979785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.663798028907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003822583355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664867903662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001069874755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664879507278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011603617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664881413980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001906702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664881501276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664881520475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664881522296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664881522353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.664881522369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-514.664881522</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">5.030116364083e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.667018691944e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.100688299093e+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=91637582.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      100531 IEndB=      100531 NGot=   939524096 MDV=   850091905</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   850091905 LenY=   850064895</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=  13366 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523679 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=91544656.</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= 13366 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 0 Test12= 7.08D-15 1.28D-09 XBig12= 3.22D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 77 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.08D-15 1.28D-09 XBig12= 5.90D+01 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.08D-15 1.28D-09 XBig12= 5.50D-01 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.08D-15 1.28D-09 XBig12= 6.34D-04 3.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.08D-15 1.28D-09 XBig12= 9.56D-08 5.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.08D-15 1.28D-09 XBig12= 6.63D-12 3.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.08D-15 1.28D-09 XBig12= 1.80D-15 4.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 370 with 78 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 148.17 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">202.922 -0.011 141.757 -1.056 -0.023 99.821</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">316.079 -0.016 311.011 1.579 -0.066 180.403</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">PT1193.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T18:08:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.96333 -9.92774 -9.92268 -9.92266 -9.92088 -9.91852 -9.91850 -9.91374 -9.90930 -9.90928 -9.90790 -9.90784 -9.90781 -0.80252 -0.78097 -0.75288 -0.71351 -0.69054 -0.67636 -0.67112 -0.61630 -0.56533 -0.54713 -0.54219 -0.52407 -0.46727 -0.45455 -0.43399 -0.41731 -0.41050 -0.40511 -0.38906 -0.38158 -0.37558 -0.37237 -0.34476 -0.34262 -0.33004 -0.31387 -0.31353 -0.30477 -0.29997 -0.27160 -0.25348 -0.23989 -0.22814 -0.22404 -0.21331</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.05349 -0.05305 -0.04571 -0.03845 -0.03407 0.04466 0.05231 0.05938 0.07460 0.08381 0.09420 0.10200 0.10565 0.12091 0.12787 0.13485 0.14093 0.14823 0.15048 0.16286 0.16542 0.17447 0.18307 0.20120 0.20539 0.21939 0.22909 0.26177 0.26542 0.26571 0.28266 0.29252 0.29293 0.29594 0.30808 0.31888 0.32123 0.33534 0.34195 0.34579 0.34709 0.35213 0.36169 0.36798 0.37743 0.38449 0.39288 0.39314 0.39711 0.40383 0.40689 0.41053 0.41817 0.42228 0.42778 0.43669 0.44236 0.46230 0.48116 0.49753 0.50486 0.51684 0.52766 0.53229 0.54401 0.58480 0.60651 0.61534 0.62359 0.63425 0.64035 0.67500 0.68488 0.68876 0.73594 0.75018 0.76313 0.80505 0.86421 0.86934 0.91027 0.92253 0.92526 0.95314 0.95634 0.98140 0.99817 1.02056 1.02739 1.07856 1.09533 1.12725 1.14489 1.16107 1.18091 1.25362 1.30394 1.33118 1.33225 1.44517 1.49356 7.42816 22.25559 22.35087 22.50619 22.54923 22.54987 22.55532 22.61840 22.65308 22.65936 22.66216 22.69047 22.75715 22.78597</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">Br C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">0.001849 -0.737897 0.510625 0.495433 -0.374530 -0.374571 -0.381169 -0.381188 -0.183831 -0.183821 -0.226892 -0.226893 -0.214456 -0.240279 0.219195 0.219195 0.231037 0.231041 0.221340 0.221339 0.247854 0.247853 0.224907 0.224906 0.228951</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Br C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.001849 -0.299507 0.510625 0.495433 -0.143493 -0.143530 -0.159828 -0.159848 0.064023 0.064032 -0.001985 -0.001986 -0.214456 -0.011328</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">8.82312410e-01 1.97061552e-04 3.14450828e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02921771e+02 -1.10336429e-02 1.41757482e+02 -1.05644468e+00 -2.26898283e-02 9.98209903e+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">-19.7816 -2.2832 0.0002 0.0004 0.0005 2.5679 11.6450 34.4474 38.9098</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">-19.5935 34.4453 38.2089 103.9243 180.4906 192.9226 267.8513 286.0042 325.8754 370.8838 400.7090 405.2845 469.3882 480.5687 569.7824 616.5895 617.0718 626.5142 699.6902 714.6820 745.5793 789.1589 808.4726 828.7389 849.5674 852.1585 920.0284 920.1553 953.2931 966.5780 974.1882 989.6916 993.7591 994.5956 1025.8756 1060.1879 1073.7216 1107.7385 1152.3499 1172.8010 1185.0446 1187.7077 1193.9844 1210.3256 1291.1635 1295.5650 1324.8493 1369.8279 1380.9238 1391.6231 1439.8183 1468.2245 1474.8875 1483.9128 1580.0752 1593.8484 1594.1691 1611.8688 2993.5259 3048.5051 3115.3350 3115.4223 3128.8428 3130.4205 3132.4216 3143.7802 3162.2947 3163.2300 3166.6479</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">3.6472 7.6930 3.9852 6.5972 5.9026 5.5567 7.7008 3.9181 6.3288 1.9017 2.7925 2.8521 3.9263 3.1398 4.7314 6.4602 3.9804 6.6048 2.0894 2.6558 2.4658 2.0041 4.1326 1.2506 1.2504 1.9339 1.5070 1.7674 1.3957 1.3819 1.3882 6.1779 1.3207 5.0485 2.2427 2.6254 1.5868 1.3744 1.0916 1.0508 1.1090 1.2304 2.5203 2.5824 1.4630 1.2692 1.2942 6.9631 7.5348 2.7626 2.1714 1.9081 1.4738 1.7563 7.2409 6.0372 6.2979 6.1816 1.0597 1.1025 1.0882 1.0858 1.0894 1.0894 1.0906 1.0958 1.1015 1.0952 1.0963</array>
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