<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272376</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-5.80539"
                        y3="1.59159"
                        z3="-0.00289"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.29134"
                        y3="-2.82825"
                        z3="0.00445"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.39004"
                        y3="-1.29599"
                        z3="0.0006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.80006"
                        y3="0.93428"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.41164"
                        y3="0.73035"
                        z3="-0.00071"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.84215"
                        y3="0.37276"
                        z3="-0.00045"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.36022"
                        y3="-0.47367"
                        z3="0.00114"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.95488"
                        y3="-1.05344"
                        z3="0.00158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57811"
                        y3="-1.66205"
                        z3="0.00268"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73369"
                        y3="-0.45833"
                        z3="0.00137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.21984"
                        y3="1.96043"
                        z3="-0.00236"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37823"
                        y3="0.81209"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9741"
                        y3="1.16938"
                        z3="-0.0018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.18703"
                        y3="-1.67436"
                        z3="0.00227"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.62647"
                        y3="1.9990"
                        z3="-0.00215"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.22188"
                        y3="0.51466"
                        z3="-0.00107"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3477"
                        y3="-0.86878"
                        z3="0.00091"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.73528"
                        y3="-0.13492"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.16563"
                        y3="0.32304"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.31536"
                        y3="-1.39132"
                        z3="0.00271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.34904"
                        y3="2.88897"
                        z3="-0.00381"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.90656"
                        y3="2.25594"
                        z3="-0.00336"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.26897"
                        y3="-2.7631"
                        z3="0.00382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.12058"
                        y3="2.96889"
                        z3="-0.00346"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.32927"
                        y3="-1.34506"
                        z3="0.00143"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.15964"
                        y3="1.89138"
                        z3="-0.00034"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.4222"
                        y3="0.91426"
                        z3="-0.88896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.8360"
                        y3="-0.55524"
                        z3="0.00035"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.42212"
                        y3="0.91409"
                        z3="0.88988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C15H10BrNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.06999999999977</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/C15H10BrNO2/c1-8(18)17-10-3-5-11-13-6-9(16)2-4-12(13)15(19)14(11)7-10/h2-7,17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,15,14,11,13,10,18,16,12,5,8,6,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s1s13;s14s16;s3s4;s18;s10;s11;s13;s14;s15;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18465.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=000272376.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">000272376</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">16 9 18 12 18 26 6 7 11 8 13 9 10 9 14 12 20 15 21 15 16 22 17 23 24 17 25 19 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.915 1.2009 1.2113 1.4271 1.4205 1.0224 1.4745 1.4302 1.3827 1.4306 1.3842 1.5142 1.3735 1.5053 1.3798 1.4246 1.0995 1.4072 1.0889 1.405 1.4091 1.0887 1.4128 1.0918 1.0885 1.3892 1.091 1.5019 1.0983 1.1049 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">12 12 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 7 7 12 5 5 15 4 4 10 6 6 16 8 8 17 11 11 12 1 1 13 14 14 16 3 3 4 18 18 18 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">18 26 26 7 11 11 8 13 13 9 10 10 9 14 14 7 8 8 12 20 20 15 21 21 10 15 15 16 22 22 17 23 23 12 24 24 13 17 17 16 25 25 4 19 19 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">126.2644 115.5031 118.2325 108.6278 131.2094 120.1627 108.5545 130.8289 120.6166 109.0433 122.0229 128.9338 109.3288 121.2648 129.4064 127.8911 127.6632 104.4456 117.5406 121.3018 121.1576 118.7452 121.3314 119.9234 121.8126 117.4374 120.75 117.1777 121.5795 121.2428 118.4917 121.0491 120.4592 120.7785 118.5676 120.654 118.0945 119.0228 122.8828 119.5664 119.3531 121.0804 122.2641 124.3134 113.4226 112.7422 109.5999 112.7385 106.6268 108.1526 106.6248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 20 20 5 5 21 21 4 4 10 10 6 6 22 22 8 8 23 23 1 1 13 13 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">10 15 10 15 3 19 3 19 8 13 8 13 9 10 9 10 15 21 15 21 9 14 9 14 16 22 16 22 2 8 2 8 12 20 12 20 2 7 2 7 17 23 17 23 4 15 4 15 12 24 12 24 11 24 11 24 1 17 1 17 16 25 16 25 14 25 14 25 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.0734 -179.9319 -179.9376 0.0571 -0.0066 179.9945 -179.9953 0.0058 0.0007 -179.9995 -179.9992 0.0006 -0.0004 -179.9996 179.9995 0.0003 179.9991 -0.0016 -0.0008 179.9985 -0.0007 179.9994 179.9995 -0.0004 -179.9995 0.0007 0.0003 -179.9995 -179.9968 0.0 0.0023 179.9991 0.0012 -179.9948 -179.9978 0.0062 179.9972 0.0004 -0.0029 -179.9997 0.0002 179.9999 -179.9997 0.0001 179.9922 -0.0023 -0.0117 179.9937 -0.0003 179.9988 -179.9996 -0.0005 -179.9929 0.008 0.0019 -179.9972 179.9999 0.0 -0.0002 179.9998 0.0002 -179.9999 -179.9996 0.0003 179.9998 -0.0001 -0.0003 179.9998 118.6135 0.0194 -118.5697 -61.3877 -179.9817 61.4292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8911 NPrTT= 45865 LenC2= 7843 LenP2D= 25896.</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= 211 RedAO= T EigKep= 2.01D-04 NBF= 211</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 166</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="81">0.00637 0.00741 0.01015 0.01207 0.01334 0.01377 0.01421 0.01457 0.01602 0.01681 0.01720 0.01735 0.01810 0.01963 0.02009 0.02028 0.02087 0.02099 0.02122 0.02137 0.02174 0.02192 0.02199 0.02214 0.07068 0.07494 0.14096 0.15139 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16038 0.18005 0.21164 0.22386 0.22481 0.23162 0.23550 0.23781 0.24446 0.24724 0.24980 0.25000 0.25000 0.25011 0.25084 0.29104 0.30692 0.31582 0.33159 0.33503 0.33868 0.33927 0.34546 0.34622 0.34712 0.34946 0.34965 0.35232 0.35714 0.36367 0.38191 0.39980 0.40509 0.41309 0.42940 0.43352 0.43939 0.44094 0.46135 0.47216 0.47448 0.48932 0.50304 0.53691 0.83265 1.01269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.91609442D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088687 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">3.70741 2.38195 2.38567 2.68364 2.65351 1.93353 2.80548 2.69522 2.65561 2.69838 2.65704 2.85397 2.64527 2.84340 2.64944 2.69859 2.06300 2.67142 2.06936 2.69245 2.67866 2.06657 2.68143 2.06861 2.07456 2.66994 2.06562 2.88876 2.08985 2.07677 2.08985 2.24806 2.01408 2.02104 1.89583 2.30337 2.08398 1.89376 2.28847 2.10096 1.89915 2.14518 2.23886 1.90196 2.12082 2.26040 2.22684 2.22227 1.83407 2.05115 2.12494 2.10710 2.07145 2.12334 2.08840 2.14645 2.04494 2.09179 2.04790 2.13163 2.10365 2.07419 2.10295 2.10605 2.12283 2.07979 2.08056 2.06487 2.07186 2.14645 2.07605 2.10870 2.09843 2.15406 2.14787 1.98126 1.94284 1.89413 1.94279 1.89753 1.88812 1.89750 0.00017 -3.14144 -3.14144 0.00014 -0.00014 -3.14147 3.14147 0.00014 0.00000 3.14154 -3.14156 -0.00001 0.00006 -3.14153 -3.14157 0.00002 3.14154 -0.00005 -0.00001 3.14159 -0.00005 3.14155 3.14158 0.00000 -3.14154 0.00002 0.00000 3.14156 -3.14144 -0.00008 0.00015 3.14151 -0.00002 3.14158 3.14157 -0.00001 3.14144 0.00008 -0.00016 -3.14152 0.00000 3.14159 -3.14158 0.00000 3.14159 0.00001 -0.00002 3.14159 0.00000 3.14157 3.14158 -0.00002 -3.14158 0.00003 0.00001 -3.14157 3.14157 0.00000 0.00000 -3.14156 0.00000 3.14159 -3.14159 0.00001 -3.14156 0.00003 0.00000 3.14159 2.08810 0.00050 -2.08705 -1.05376 -3.14136 1.05428</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">-0.00003 -0.00023 0.00004 0.00019 -0.00021 -0.00002 0.00003 0.00014 -0.00006 0.00010 -0.00003 0.00000 -0.00005 -0.00004 0.00003 -0.00001 0.00001 0.00008 0.00002 -0.00004 0.00005 0.00002 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00009 0.00001 0.00006 0.00001 -0.00012 -0.00002 0.00015 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00006 0.00000 0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00005 -0.00004 0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00006 -0.00009 0.00016 0.00010 -0.00005 0.00009 -0.00004 -0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">-0.00002 -0.00017 -0.00005 0.00021 -0.00043 0.00000 0.00005 0.00021 -0.00024 0.00015 -0.00006 -0.00038 -0.00019 -0.00041 -0.00016 -0.00006 0.00005 -0.00006 -0.00011 -0.00017 -0.00011 -0.00016 -0.00009 -0.00005 -0.00016 -0.00010 -0.00007 -0.00030 -0.00011 -0.00009 -0.00011 -0.00064 -0.00007 0.00072 -0.00001 -0.00006 0.00007 -0.00012 0.00007 0.00006 -0.00011 -0.00010 0.00021 0.00000 -0.00009 0.00009 -0.00013 -0.00012 0.00025 -0.00005 -0.00002 0.00007 0.00001 -0.00023 0.00022 -0.00007 -0.00009 0.00016 -0.00002 -0.00014 0.00016 -0.00002 -0.00038 0.00040 -0.00008 0.00019 -0.00011 0.00022 -0.00015 -0.00006 0.00013 0.00014 -0.00027 -0.00016 -0.00049 0.00064 0.00048 -0.00048 0.00049 -0.00026 -0.00001 -0.00026 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00004 0.00036 -0.00037 -0.00004 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">-0.00021 -0.00011 0.00011 0.00047 -0.00022 -0.00006 0.00007 0.00024 0.00003 0.00018 -0.00004 0.00026 0.00003 0.00013 0.00021 0.00004 -0.00004 0.00024 0.00014 0.00002 0.00019 0.00019 -0.00004 0.00010 0.00013 0.00012 0.00012 -0.00015 0.00011 0.00030 0.00010 0.00014 -0.00039 0.00024 -0.00009 -0.00007 0.00015 0.00006 -0.00002 -0.00003 0.00008 -0.00023 0.00015 0.00005 -0.00001 -0.00004 0.00011 -0.00001 -0.00010 0.00013 0.00003 -0.00016 -0.00003 -0.00006 0.00008 0.00000 -0.00007 0.00007 0.00003 -0.00017 0.00014 0.00003 -0.00008 0.00005 -0.00010 -0.00004 0.00014 0.00008 -0.00008 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00020 0.00020 0.00040 -0.00012 0.00035 -0.00018 -0.00031 -0.00017 -0.00001 -0.00003 -0.00008 -0.00010 0.00055 -0.00059 0.00062 -0.00052 0.00000 0.00017 -0.00016 0.00001 -0.00033 -0.00020 -0.00020 -0.00007 0.00022 0.00013 0.00004 -0.00004 0.00033 0.00021 0.00019 0.00007 -0.00021 -0.00014 -0.00003 0.00004 -0.00099 0.00052 -0.00113 0.00038 0.00005 -0.00003 0.00021 0.00013 0.00098 -0.00052 0.00111 -0.00039 -0.00006 0.00002 -0.00021 -0.00012 -0.00003 -0.00001 0.00005 0.00007 0.00000 -0.00003 0.00008 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00009 0.00001 0.00004 -0.00007 -0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00058 -0.00054 -0.00046 0.00055 0.00060 0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">-0.00023 -0.00028 0.00006 0.00068 -0.00066 -0.00006 0.00011 0.00046 -0.00021 0.00032 -0.00010 -0.00012 -0.00016 -0.00028 0.00005 -0.00002 0.00001 0.00018 0.00003 -0.00015 0.00008 0.00003 -0.00013 0.00005 -0.00003 0.00003 0.00005 -0.00045 0.00000 0.00021 -0.00001 -0.00050 -0.00046 0.00096 -0.00010 -0.00012 0.00022 -0.00007 0.00004 0.00002 -0.00003 -0.00033 0.00036 0.00005 -0.00010 0.00005 -0.00002 -0.00013 0.00014 0.00009 0.00001 -0.00010 -0.00002 -0.00028 0.00030 -0.00007 -0.00016 0.00023 0.00002 -0.00031 0.00030 0.00001 -0.00046 0.00045 -0.00018 0.00015 0.00004 0.00029 -0.00024 -0.00006 0.00011 0.00012 -0.00023 -0.00016 -0.00068 0.00085 0.00088 -0.00059 0.00083 -0.00043 -0.00032 -0.00043 -0.00004 -0.00006 -0.00009 -0.00012 0.00053 -0.00052 0.00058 -0.00047 0.00000 0.00016 -0.00015 0.00001 -0.00032 -0.00020 -0.00019 -0.00007 0.00020 0.00013 0.00004 -0.00003 0.00032 0.00021 0.00018 0.00007 -0.00020 -0.00013 -0.00003 0.00004 -0.00093 0.00050 -0.00106 0.00037 0.00005 -0.00004 0.00020 0.00011 0.00093 -0.00050 0.00105 -0.00037 -0.00006 0.00002 -0.00020 -0.00012 -0.00003 -0.00001 0.00006 0.00008 0.00000 -0.00002 0.00008 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00008 0.00001 0.00004 -0.00007 -0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00087 -0.00050 -0.00010 0.00018 0.00055 0.00095</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">3.70717 2.38167 2.38574 2.68432 2.65285 1.93347 2.80560 2.69568 2.65540 2.69870 2.65694 2.85385 2.64511 2.84312 2.64949 2.69857 2.06301 2.67160 2.06939 2.69230 2.67874 2.06660 2.68130 2.06866 2.07453 2.66996 2.06566 2.88832 2.08985 2.07698 2.08984 2.24756 2.01362 2.02200 1.89573 2.30325 2.08420 1.89369 2.28851 2.10098 1.89913 2.14485 2.23921 1.90201 2.12072 2.26045 2.22682 2.22214 1.83422 2.05123 2.12495 2.10701 2.07142 2.12306 2.08870 2.14638 2.04479 2.09202 2.04792 2.13132 2.10394 2.07419 2.10249 2.10650 2.12265 2.07994 2.08060 2.06516 2.07163 2.14640 2.07616 2.10882 2.09821 2.15389 2.14719 1.98210 1.94372 1.89354 1.94363 1.89709 1.88780 1.89708 0.00013 -3.14150 -3.14153 0.00003 0.00040 3.14120 -3.14113 -0.00033 0.00000 -3.14148 3.14148 0.00000 -0.00026 3.14145 3.14143 -0.00004 -3.14144 0.00008 0.00003 3.14155 0.00027 -3.14143 -3.14142 0.00006 3.14144 -0.00011 -0.00003 -3.14158 3.14081 0.00041 -0.00091 -3.14131 0.00003 3.14155 -3.14142 0.00010 -3.14082 -0.00041 0.00089 3.14130 -0.00005 -3.14158 3.14141 -0.00011 3.14156 0.00000 0.00004 -3.14152 0.00000 3.14156 -3.14153 0.00003 -3.14158 0.00005 -0.00001 -3.14157 3.14159 -0.00001 -0.00004 3.14154 0.00001 -3.14156 3.14153 -0.00004 -3.14158 -0.00001 0.00002 -3.14159 2.08722 0.00000 -2.08715 -1.05358 -3.14081 1.05523</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">0.000227 0.000047 0.004188 0.000887</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">-7.774748e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">16 9 18 12 18 26 6 7 11 8 13 9 10 9 14 12 20 15 21 15 16 22 17 23 24 17 25 19 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9619 1.2605 1.2624 1.4201 1.4042 1.0232 1.4846 1.4262 1.4053 1.4279 1.406 1.5103 1.3998 1.5047 1.402 1.428 1.0917 1.4137 1.0951 1.4248 1.4175 1.0936 1.419 1.0947 1.0978 1.4129 1.0931 1.5287 1.1059 1.099 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">12 12 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 7 7 12 5 5 15 4 4 10 6 6 16 8 8 17 11 11 12 1 1 13 14 14 16 3 3 4 18 18 18 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">18 26 26 7 11 11 8 13 13 9 10 10 9 14 14 7 8 8 12 20 20 15 21 21 10 15 15 16 22 22 17 23 23 12 24 24 13 17 17 16 25 25 4 19 19 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">128.8042 115.3985 115.7973 108.6231 131.9736 119.4033 108.5045 131.1194 120.3761 108.8135 122.9095 128.277 108.9742 121.5142 129.5116 127.5886 127.3267 105.0847 117.5221 121.7499 120.728 118.6851 121.6586 119.6564 122.9827 117.1666 119.8507 117.3361 122.1337 120.5302 118.8421 120.4903 120.6677 121.6292 119.1634 119.2074 118.3083 118.709 122.9828 118.9488 120.8198 120.2313 123.4183 123.0641 113.5176 111.3163 108.5258 111.3138 108.7202 108.1811 108.7189</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 13 13 5 5 8 8 5 5 10 10 5 5 9 9 6 6 14 14 6 6 9 9 7 7 20 20 5 5 21 21 4 4 10 10 6 6 22 22 8 8 23 23 1 1 13 13 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">10 15 10 15 3 19 3 19 8 13 8 13 9 10 9 10 15 21 15 21 9 14 9 14 16 22 16 22 2 8 2 8 12 20 12 20 2 7 2 7 17 23 17 23 4 15 4 15 12 24 12 24 11 24 11 24 1 17 1 17 16 25 16 25 14 25 14 25 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">0.0096 -179.991 -179.9913 0.0081 -0.0078 180.0073 -180.0069 0.0082 -0.0003 -180.0029 180.002 -0.0007 0.0033 180.0033 180.0014 0.0014 -180.003 -0.0027 -0.0006 179.9997 -0.0029 -180.0025 -180.0005 -0.0002 180.0029 0.0012 0.0 -180.0017 180.0089 -0.0049 0.0089 -180.0049 -0.0013 179.9996 -180.0013 -0.0004 -180.009 0.0047 -0.0094 180.0043 0.0003 -180.0003 180.0007 0.0002 179.9998 0.0004 -0.0011 -180.0004 -0.0003 179.9989 -180.0006 -0.0014 -179.9991 0.0018 0.0003 -179.9988 179.9985 0.0001 0.0001 180.0018 -0.0002 -180.0001 180.0004 0.0004 -179.9984 0.0016 0.0 -180.0001 119.6391 0.0284 -119.5791 -60.376 -179.9866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.805393"
                                 y3="1.591594"
                                 z3="-0.002888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.291338"
                                 y3="-2.828254"
                                 z3="0.004452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.39004"
                                 y3="-1.295986"
                                 z3="0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.800056"
                                 y3="0.934277"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.411638"
                                 y3="0.730353"
                                 z3="-0.000714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.842148"
                                 y3="0.372761"
                                 z3="-0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.360224"
                                 y3="-0.473666"
                                 z3="0.001139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.954882"
                                 y3="-1.053435"
                                 z3="0.001579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.578106"
                                 y3="-1.662053"
                                 z3="0.002682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.733685"
                                 y3="-0.458328"
                                 z3="0.001365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.219843"
                                 y3="1.960426"
                                 z3="-0.002357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.378226"
                                 y3="0.812087"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.974098"
                                 y3="1.169375"
                                 z3="-0.001796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.187032"
                                 y3="-1.67436"
                                 z3="0.002266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.626465"
                                 y3="1.998997"
                                 z3="-0.002148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.221881"
                                 y3="0.514659"
                                 z3="-0.001065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.347702"
                                 y3="-0.868784"
                                 z3="0.00091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.735281"
                                 y3="-0.134916"
                                 z3="0.000328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.165631"
                                 y3="0.323044"
                                 z3="0.000384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.315361"
                                 y3="-1.391319"
                                 z3="0.002713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.349036"
                                 y3="2.888965"
                                 z3="-0.003805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.906563"
                                 y3="2.255935"
                                 z3="-0.003355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.268969"
                                 y3="-2.763097"
                                 z3="0.003817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.120584"
                                 y3="2.968891"
                                 z3="-0.003464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.329268"
                                 y3="-1.345064"
                                 z3="0.001432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.159642"
                                 y3="1.891382"
                                 z3="-0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.422199"
                                 y3="0.914262"
                                 z3="-0.888963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.8360"
                                 y3="-0.555237"
                                 z3="0.000351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.42212"
                                 y3="0.914093"
                                 z3="0.889882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.06999999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10BrNO2/c1-8(18)17-10-3-5-11-13-6-9(16)2-4-12(13)15(19)14(11)7-10/h2-7,17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,15,14,11,13,10,18,16,12,5,8,6,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s1s13;s14s16;s3s4;s18;s10;s11;s13;s14;s15;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9255087 0.1081970 0.0969314</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="211">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="211">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="211">1.21342 0.79168 1.07898 1.23885 1.35274 0.27914 0.41481 0.54739 0.01540 0.02104 0.01884 1.13244 0.85919 0.97672 0.83761 1.33531 1.11629 0.95313 0.37363 0.19104 0.32829 1.13243 0.85926 0.97153 0.84006 1.31790 1.09069 1.01018 0.40926 0.21061 0.36787 1.15917 0.83110 0.82254 0.76151 0.96168 0.98118 1.16786 0.13544 0.16110 0.49515 1.17428 0.81372 0.75205 0.43734 0.90743 0.93766 0.78804 -0.13166 -0.18473 0.21635 1.17433 0.81368 0.75735 0.42614 0.92588 0.93017 0.76081 -0.09217 -0.20114 0.21427 1.17431 0.81361 0.74867 0.49298 0.94109 0.90516 0.77772 -0.12074 -0.19386 0.23789 1.17429 0.81371 0.75052 0.45653 0.92569 0.91391 0.79196 -0.02108 -0.25990 0.23420 1.17452 0.81359 0.79159 0.30508 0.93113 0.89059 0.69252 0.40981 0.12626 0.16095 1.17430 0.81384 0.74725 0.63343 0.94863 0.94911 0.74449 0.09794 0.23138 0.20267 1.17432 0.81400 0.74918 0.54810 0.92506 0.94955 0.76524 0.10469 0.12974 0.23252 1.17439 0.81402 0.76578 0.30398 0.81415 0.95788 0.80219 -0.10083 -0.25753 0.19895 1.17429 0.81395 0.74886 0.54145 0.90594 0.95687 0.78654 -0.02567 0.21908 0.21799 1.17436 0.81395 0.75486 0.56943 0.92499 0.96461 0.73540 0.05401 0.21710 0.21203 1.17431 0.81406 0.74740 0.55167 0.92627 0.92290 0.78945 0.18473 0.13079 0.25738 1.17449 0.81392 0.75131 0.65999 0.83189 0.90600 0.81007 -0.01598 0.02224 0.27119 1.17435 0.81407 0.75332 0.51372 0.94977 0.90281 0.77956 0.13785 -0.05286 0.22240 1.17452 0.81414 0.79640 0.21724 0.91027 0.85275 0.73781 0.04857 0.06274 0.14915 1.17415 0.81429 0.72477 0.72150 0.88025 0.94726 0.93151 0.15813 0.26205 0.20572 0.49669 0.15132 0.51855 0.23168 0.51485 0.21904 0.51306 0.20398 0.51854 0.24897 0.51319 0.22993 0.49768 0.19395 0.50708 0.24875 0.50275 0.22846 0.50707 0.24874</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8475 5.7187 -0.0038</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3884</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.8372 -118.1249 -121.4960</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.1241 -0.0094 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6488 -5.6389 -9.0100 22.1241 -0.0094 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">297.7523 3.6614 0.0425 36.2583 21.6112 0.0497 57.5753 -22.8244 -0.0780 0.0269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8431.0343 -1452.6384 -140.7315 659.8411 -0.8903 289.6504 0.8921 -0.7315 0.9323 -1706.6828 -1617.6008 -274.7319 0.1135 -0.2838 70.9630</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="-5.893607"
                                 y3="1.635814"
                                 z3="-0.002253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.316105"
                                 y3="-2.883417"
                                 z3="0.003951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.513059"
                                 y3="-1.366835"
                                 z3="0.002297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.827381"
                                 y3="0.879923"
                                 z3="-0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.422913"
                                 y3="0.723283"
                                 z3="-0.000817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.865608"
                                 y3="0.37305"
                                 z3="-0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.338542"
                                 y3="-0.48269"
                                 z3="0.000822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.986563"
                                 y3="-1.049736"
                                 z3="0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.610214"
                                 y3="-1.657736"
                                 z3="0.002193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.738269"
                                 y3="-0.498353"
                                 z3="0.00103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.243928"
                                 y3="1.960277"
                                 z3="-0.002335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.412281"
                                 y3="0.760611"
                                 z3="-0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.014053"
                                 y3="1.184247"
                                 z3="-0.001587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.239584"
                                 y3="-1.678707"
                                 z3="0.002122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.657554"
                                 y3="1.96908"
                                 z3="-0.002173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.272193"
                                 y3="0.531291"
                                 z3="-0.000795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.408939"
                                 y3="-0.874944"
                                 z3="0.001026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.796147"
                                 y3="-0.136542"
                                 z3="0.000796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.231654"
                                 y3="0.38895"
                                 z3="0.000557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.302307"
                                 y3="-1.433046"
                                 z3="0.002305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.303819"
                                 y3="2.908498"
                                 z3="-0.003622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.954883"
                                 y3="2.276225"
                                 z3="-0.002973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.312803"
                                 y3="-2.770916"
                                 z3="0.003532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.186537"
                                 y3="2.931035"
                                 z3="-0.003369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.40219"
                                 y3="-1.33131"
                                 z3="0.001575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.187028"
                                 y3="1.837809"
                                 z3="-0.001528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.434299"
                                 y3="1.00443"
                                 z3="-0.895618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.917763"
                                 y3="-0.469545"
                                 z3="0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.434029"
                                 y3="1.005854"
                                 z3="0.895817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.06999999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10BrNO2/c1-8(18)17-10-3-5-11-13-6-9(16)2-4-12(13)15(19)14(11)7-10/h2-7,17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,15,14,11,13,10,18,16,12,5,8,6,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s1s13;s14s16;s3s4;s18;s10;s11;s13;s14;s15;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.178581 0.000000 10.831187 5.061704 0.000000 9.750332 5.597430 2.349061 0.000000 5.546278 3.608285 5.360264 4.253179 0.000000 4.221297 3.606323 6.611703 5.715509 1.484599 0.000000 6.582381 2.488386 4.267120 3.745492 1.426250 2.364439 0.000000 4.741010 2.480489 6.507353 6.125809 2.364023 1.427920 2.393252 0.000000 6.225892 1.260475 5.131525 5.111944 2.388377 2.387492 1.510256 1.504661 0.000000 7.924658 3.147856 2.907529 2.502805 2.482561 3.707733 1.399815 3.765422 2.619073 0.000000 6.146105 4.875967 5.412503 3.742767 1.405287 2.639969 2.444800 3.746369 3.717472 2.877139 0.000000 8.351871 4.552258 2.989867 1.420120 2.835440 4.295410 2.417891 4.756805 3.870903 1.428035 2.478096 0.000000 2.914746 4.881071 7.947670 6.848199 2.631823 1.406046 3.744139 2.458948 3.722274 5.041400 3.349128 5.442846 0.000000 4.246164 3.161971 7.758914 7.515889 3.701783 2.469316 3.772723 1.402022 2.629454 5.115883 5.037566 6.155799 2.871826 0.000000 7.558512 5.238521 4.391157 2.427841 2.424945 3.867815 2.784058 4.732109 4.277452 2.468755 1.413654 1.424786 4.737075 6.106417 0.000000 1.961875 5.225982 8.987967 8.107073 3.854065 2.411781 4.720914 2.779164 4.266373 6.098018 4.736807 6.688406 1.417486 2.439341 6.101569 0.000000 2.916874 4.559086 8.935548 8.421195 4.294501 2.833024 4.763658 2.428674 3.878541 6.158733 5.448638 7.014562 2.487164 1.418953 6.700062 1.412870 0.000000 10.835685 5.803486 1.262444 1.404176 5.289413 6.681217 4.471025 6.843908 5.616295 3.079208 5.011921 2.547096 7.921092 8.182374 3.779473 9.092898 9.234654 0.000000 12.189201 7.319942 2.456899 2.453892 6.662961 8.097278 5.957225 8.343196 7.141434 4.580154 6.190472 3.837413 9.279849 9.694305 4.839339 10.504811 10.715393 1.528667 0.000000 8.751624 2.993269 2.211743 2.770502 3.475139 4.542412 2.181640 4.305965 2.921175 1.091692 3.968827 2.196413 5.925700 5.547333 3.462685 6.861682 6.734412 2.810723 4.331217 0.000000 5.732840 5.791933 6.440561 4.602384 2.188459 2.977867 3.451493 4.301078 4.576506 3.971999 1.095058 3.462749 3.212229 5.446209 2.174740 4.625917 5.582693 5.939860 7.004323 5.063687 0.000000 3.007694 5.795266 8.309156 6.924505 2.970270 2.192852 4.296309 3.464055 4.579689 5.451970 3.214376 5.577055 1.093580 3.965169 4.622653 2.186344 3.470470 8.117876 9.378394 6.434031 2.725419 0.000000 5.106843 2.998810 7.950822 8.019406 4.534414 3.461057 4.309096 2.172873 2.922869 5.538762 5.918999 6.726685 3.966433 1.094661 6.868191 3.438753 2.190029 8.526137 10.053926 5.772293 6.427268 5.059820 0.000000 8.183295 6.330176 4.887170 2.626678 3.418100 4.791991 3.881833 5.767264 5.373888 3.458564 2.171660 2.182134 5.486111 7.119870 1.097808 6.890136 7.614841 4.027419 4.777571 4.365620 2.490458 5.182951 7.921808 0.000000 3.007545 5.317641 9.915313 9.490760 5.386516 3.925844 5.803116 3.427213 4.803081 7.188878 6.535534 8.089629 3.468607 2.190331 7.793111 2.178573 1.093077 10.268083 11.760341 7.705168 6.630941 4.359316 2.537322 8.703814 0.000000 10.082658 6.524432 3.221189 1.023178 4.742755 6.227353 4.493948 6.815509 5.935687 3.384387 3.945002 2.076074 7.230678 8.217084 2.532878 8.559521 9.013861 2.066178 2.505931 3.775007 4.616718 7.155355 8.802718 2.279717 10.099328 0.000000 12.376348 7.841718 3.181244 2.759132 6.921060 8.371880 6.338248 8.714074 7.584086 5.011490 6.327108 4.127625 9.492259 10.079145 4.954400 10.754233 11.041369 2.188360 1.105898 4.880667 7.058567 9.516880 10.491316 4.748831 12.098062 2.558152 0.000000 12.983210 7.625984 2.566657 3.372170 7.436959 8.823694 6.579234 8.923208 7.621170 5.179574 7.102403 4.670402 10.068565 10.229065 5.797991 11.234624 11.333954 2.147591 1.098981 4.714951 7.972606 10.247361 10.486219 5.826531 12.350055 3.575025 1.791900 0.000000 12.376348 7.841312 3.180906 2.759314 6.921088 8.371845 6.338119 8.713891 7.583841 5.011332 6.327319 4.127712 9.492282 10.078906 4.954685 10.754177 11.041196 2.188330 1.105901 4.880341 7.058870 9.517003 10.490992 4.749321 12.097855 2.558592 1.791436 1.791887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9068511 0.1050669 0.0942146</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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8911 NPrTT= 45865 LenC2= 7807 LenP2D= 25713.</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= 211 RedAO= T EigKep= 2.10D-04 NBF= 211</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">-794.855346909279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-794.786135139755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.069211769524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.069842493157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283707353402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.072533301349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002690808192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.154860260680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082326959331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.182700430779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027840170098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183262902558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000562471779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183525059564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262157007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183547100855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022041291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183549505925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002405071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183549654458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183549688976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183549693759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183549693930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183549694046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.183549694076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-795.183549694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.833773088168e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.323657317437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.507146261621e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=255048822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154703 IEndB=      154703 NGot=   939524096 MDV=   689239233</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   689239233 LenY=   689194271</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=  22366 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.12029241e+00 2.24992574e+00 -1.51161995e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014507329 0.009543274 -0.000015684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021372997 -0.086276877 0.000128724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014746651 -0.071870421 0.000017081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002828688 -0.004281933 -0.000001166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005952058 -0.016143412 0.000020635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010480863 -0.011790841 0.000017679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019257685 0.007061404 -0.000017187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011820638 0.009344469 -0.000013416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018583386 0.081758864 -0.000117987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016061083 -0.010698821 0.000019067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965381 0.011300383 -0.000013811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019012142 -0.004512292 0.000014249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003570459 0.008221009 -0.000012736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008715393 -0.008645161 0.000011451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004961946 0.005784411 -0.000004847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002804185 0.007742413 -0.000011703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007017109 -0.017094806 0.000023917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004507450 0.070126935 -0.000018067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019681555 -0.003701503 0.000007050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002772605 0.006017084 -0.000007314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692795 0.004034331 -0.000006025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001261950 0.003521166 -0.000004308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087680 -0.002056929 0.000002896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004534225 0.004162376 -0.000005877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002375691 0.001037080 -0.000001943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192599 -0.001037354 -0.000004900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001303969 0.004110422 -0.003627139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667655 0.000238445 -0.000000852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001305428 0.004106284 0.003622212</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086276877</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018246659</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">-795.196969402261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196985449699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016047438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196978346950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007102749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196986845682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008498732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196987117062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196987131207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196987136035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196987136524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196987136570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196987136577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-795.196987137</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">7.825223908302e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.295116534999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.493310679271e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=255048822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154703 IEndB=      154703 NGot=   939524096 MDV=   689239233</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   689239233 LenY=   689194271</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=  22366 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="211">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211</array>
                     <array dataType="xsd:string" dictRef="x:label" size="211">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="211">-18.766783 -18.754046 -14.061102 -10.024513 -9.997585 -9.981957 -9.978742 -9.943951 -9.937079 -9.936381 -9.935529 -9.934473 -9.934036 -9.934033 -9.927687 -9.927624 -9.923534 -9.918004 -0.968413 -0.957606 -0.882364 -0.831648 -0.801809 -0.769487 -0.736909 -0.713723 -0.701664 -0.691224 -0.664007 -0.621255 -0.602420 -0.567794 -0.555418 -0.533312 -0.530149 -0.492934 -0.469431 -0.450533 -0.443169 -0.431981 -0.422773 -0.416071 -0.411410 -0.406802 -0.398457 -0.397320 -0.380100 -0.374046 -0.367844 -0.362215 -0.358431 -0.348097 -0.344188 -0.331471 -0.329044 -0.324781 -0.301730 -0.282728 -0.265321 -0.256071 -0.250834 -0.235230 -0.219199 -0.212742 -0.204837 -0.127160 -0.084320 -0.056888 -0.053447 -0.047777 -0.014941 0.004956 0.029496 0.035926 0.048792 0.050823 0.074921 0.088307 0.092504 0.095853 0.113791 0.116526 0.117825 0.124409 0.135603 0.139377 0.150043 0.161597 0.165441 0.166551 0.177399 0.180327 0.194108 0.204656 0.212325 0.231066 0.236946 0.245093 0.249064 0.253838 0.260370 0.268897 0.269169 0.272436 0.281287 0.289817 0.291861 0.303320 0.304757 0.311357 0.312427 0.317575 0.333287 0.343017 0.348741 0.352635 0.353317 0.357250 0.359533 0.365928 0.368314 0.379984 0.380489 0.387516 0.390363 0.399203 0.401785 0.424928 0.429891 0.431057 0.442410 0.445412 0.454322 0.469260 0.472225 0.478025 0.489270 0.499706 0.511835 0.523319 0.530445 0.537147 0.543960 0.572794 0.584115 0.602173 0.603643 0.616508 0.624980 0.634047 0.657078 0.703508 0.710273 0.726721 0.746395 0.751587 0.767053 0.782178 0.799650 0.816028 0.824869 0.835922 0.848540 0.882088 0.900178 0.924490 0.943723 0.949848 0.959177 0.971762 0.984081 1.006109 1.013074 1.036963 1.054634 1.071552 1.115715 1.134392 1.151974 1.159658 1.184589 1.201688 1.206612 1.221114 1.231615 1.291713 1.375733 1.389744 1.417280 1.437480 1.665658 1.706700 7.608560 22.231403 22.395064 22.423403 22.490125 22.557258 22.573828 22.595325 22.596985 22.614377 22.673612 22.685976 22.711508 22.731392 22.773539 22.799714 31.475890 41.527865 41.547198</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="211">29.116730 29.117297 22.044700 15.958785 15.954431 15.957347 15.956846 15.952256 15.953626 15.954747 15.951743 15.954259 15.954815 15.954940 15.950778 15.951292 15.952738 15.954871 2.461926 2.652367 2.097799 1.500965 1.380178 1.183549 1.334404 1.602052 1.586906 1.529986 1.647552 1.537578 1.669213 1.566603 1.611197 1.537851 1.409948 1.390898 1.423281 1.498525 1.423025 1.584167 1.090397 1.251237 1.369689 1.363059 1.360907 1.027016 1.595994 1.817630 1.119141 1.511364 2.066799 1.197019 1.474125 1.401138 1.462213 1.574280 1.400856 1.111648 0.762280 1.360756 1.324031 1.153412 2.393634 2.347548 1.502852 1.733946 1.499998 1.451681 1.535461 1.886320 1.661888 1.868278 1.238694 0.330892 0.277165 0.380288 1.267960 1.169156 1.265193 1.885994 1.861214 1.432436 1.258813 1.266417 1.143880 1.199460 1.211636 1.555107 1.613036 1.202119 1.520970 1.494069 1.392246 1.908766 1.701964 1.521337 1.195319 1.233521 1.803976 1.682605 1.325255 1.266240 1.501547 1.607319 1.298927 1.764394 1.789248 1.610595 1.289560 1.360062 1.624799 1.723613 1.575065 2.021020 2.252471 1.374797 1.799648 1.477677 1.949323 1.939115 2.072281 1.480496 1.930693 2.316105 1.789374 1.428158 2.234133 1.955548 1.433506 2.125124 1.273440 2.187619 1.983552 2.386259 1.350063 1.480133 2.628838 2.645045 1.601880 2.359797 1.603924 2.407760 2.084711 2.982398 1.970235 2.551688 2.330813 3.001348 2.494988 2.961880 2.645646 2.115910 2.574172 2.324508 2.280295 2.664783 2.647192 2.626582 2.311897 2.856111 2.409230 2.491915 2.591606 2.554431 2.833092 2.772550 2.952488 2.969578 2.842876 2.770909 2.820228 2.865503 2.938412 2.533143 2.692059 2.639089 2.863439 2.859646 2.716984 2.956642 2.885869 2.814096 2.904997 2.690558 3.145842 2.814246 3.115115 2.914088 3.233318 3.359019 4.986160 5.161485 3.398448 57.409399 57.405283 57.404305 57.410118 57.405115 57.403465 57.407475 57.388612 57.411391 57.398777 57.391829 57.393061 57.402750 57.387627 57.384061 80.072728 105.846516 105.842058</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.825223908302D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1371.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T16:56:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.027704 -0.103641 -0.209784 -0.476736 0.289516 0.290678 0.223156 0.220164 -0.296050 -0.543037 -0.392410 0.527034 -0.339305 -0.420749 -0.498965 -0.225120 -0.194982 0.236417 -0.819622 0.351996 0.249763 0.266117 0.282966 0.232495 0.256879 0.308369 0.244167 0.268788 0.244191</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.98196 -9.97874 -9.94395 -9.93708 -9.93638 -9.93553 -9.93447 -9.93404 -9.93403 -9.92769 -9.92762 -9.92353 -9.91800 -0.96841 -0.95761 -0.88236 -0.83165 -0.80181 -0.76949 -0.73691 -0.71372 -0.70166 -0.69122 -0.66401 -0.62126 -0.60242 -0.56779 -0.55542 -0.53331 -0.53015 -0.49293 -0.46943 -0.45053 -0.44317 -0.43198 -0.42277 -0.41607 -0.41141 -0.40680 -0.39846 -0.39732 -0.38010 -0.37405 -0.36784 -0.36222 -0.35843 -0.34810 -0.34419 -0.33147 -0.32904 -0.32478 -0.30173 -0.28273 -0.26532 -0.25607 -0.25083 -0.23523 -0.21920 -0.21274 -0.20484</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="211">1.21477 0.78631 1.07137 1.23446 1.35279 0.28727 0.42200 0.55310 0.01521 0.02099 0.01937 1.13256 0.85910 0.98095 0.86339 1.33463 1.07712 0.94501 0.39218 0.21636 0.34161 1.13253 0.85918 0.97493 0.86417 1.32059 1.04699 1.00838 0.43194 0.22290 0.38115 1.15915 0.83111 0.82401 0.75075 0.96717 0.98593 1.16529 0.12166 0.15898 0.48630 1.17431 0.81374 0.75090 0.45901 0.90175 0.93178 0.78492 -0.13762 -0.17909 0.21807 1.17436 0.81371 0.75573 0.44885 0.91623 0.92645 0.76048 -0.09381 -0.20330 0.21678 1.17433 0.81367 0.74802 0.50364 0.93215 0.90274 0.77912 -0.12333 -0.20544 0.23960 1.17431 0.81375 0.74960 0.46954 0.91830 0.91116 0.79191 -0.02497 -0.27011 0.23478 1.17460 0.81363 0.78911 0.35110 0.92170 0.87403 0.68023 0.41643 0.11208 0.17667 1.17433 0.81387 0.74868 0.63251 0.93503 0.94979 0.74129 0.12095 0.22472 0.20261 1.17435 0.81403 0.74929 0.55748 0.91766 0.94252 0.76095 0.10069 0.13109 0.23443 1.17439 0.81406 0.76498 0.31113 0.81225 0.95360 0.80172 -0.10558 -0.25786 0.20112 1.17433 0.81397 0.74925 0.55461 0.89606 0.95315 0.78118 -0.02546 0.21544 0.22213 1.17439 0.81397 0.75545 0.57606 0.91484 0.96202 0.73092 0.05508 0.21394 0.21316 1.17435 0.81408 0.74786 0.56277 0.92200 0.91372 0.78367 0.17557 0.12423 0.25996 1.17457 0.81394 0.75273 0.66564 0.81658 0.89048 0.80175 -0.00143 0.02595 0.26871 1.17438 0.81410 0.75441 0.52642 0.94834 0.89216 0.77391 0.12972 -0.04474 0.22743 1.17458 0.81418 0.79475 0.24772 0.89450 0.84414 0.72777 0.07040 0.05373 0.16259 1.17418 0.81430 0.72466 0.72758 0.87216 0.94276 0.92583 0.16106 0.25670 0.19991 0.50036 0.14645 0.51521 0.23674 0.51206 0.22297 0.51097 0.20442 0.51490 0.26025 0.51147 0.23115 0.49758 0.18926 0.50473 0.25685 0.50447 0.22203 0.50472 0.25682</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.022364 -0.142916 -0.242766 -0.450351 0.282220 0.284522 0.235511 0.231726 -0.309576 -0.543775 -0.382490 0.530182 -0.334649 -0.409854 -0.478203 -0.208912 -0.196128 0.215640 -0.799144 0.353184 0.248051 0.264965 0.284618 0.224854 0.257387 0.313161 0.238423 0.273496 0.238461</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">9.55329951e-01 2.47783272e+00 -2.89159201e-03</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">2.4282 6.2980 -0.0073</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7499</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.7796 -119.3858 -122.1862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.1982 -0.0254 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0042 -5.6019 -8.4023 24.1982 -0.0254 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">283.9442 9.0049 0.0092 35.1973 30.4473 -0.0312 58.9509 -21.8782 -0.0949 0.0421</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8768.5534 -1492.3721 -142.3511 739.2112 -1.1420 310.0357 0.8530 -0.6799 0.8936 -1765.5849 -1670.9456 -280.5321 0.1799 -0.3190 78.8465</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">-795.1969871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.676E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.249E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.4118133,-4.164878,-6.2469353,17.9907612,-0.0188526,0.000208</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10Br1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.95533 2.4778327 -0.0028916</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="-5.89360669"
                        y3="1.63581394"
                        z3="-0.00225305">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007615 -0.000041059 -0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000058735 0.000217877 -0.000011025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003012 -0.000040478 -0.000010656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000434689 -0.000119221 -0.000007223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000037109 0.000197282 0.000000146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000054689 0.000136208 0.000000263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000109952 -0.000228823 -0.000010864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000090805 -0.000146322 -0.000011113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004532 -0.000171470 0.000032381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029437 0.000060954 -0.000002314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000085908 -0.000050368 0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000273950 -0.000013759 0.000000806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025987 -0.000045400 0.000000992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000125944 0.000027441 -0.000001382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000129033 -0.000007445 -0.000000248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000064452 0.000048003 -0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000064942 -0.000030813 0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000080380 0.000240576 0.000029604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000259549 -0.000019020 -0.000008927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013187 -0.000000880 0.000000256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000037628 -0.000003478 -0.000000168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000034776 0.000012858 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000048936 -0.000022695 0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000217 0.000000970 0.000000099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021875 0.000002610 0.000000278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000091017 0.000016155 -0.000002031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000074778 0.000012962 0.000014422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000032687 -0.000044035 -0.000000515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000071306 0.000011369 -0.000014816</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.31610475"
                        y3="-2.88341747"
                        z3="0.00395081"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.51305922"
                        y3="-1.36683546"
                        z3="0.00229659"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.82738061"
                        y3="0.87992322"
                        z3="-0.00047323"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.42291315"
                        y3="0.72328346"
                        z3="-0.00081736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8656085"
                        y3="0.37305028"
                        z3="-0.00048371"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3385416"
                        y3="-0.48268992"
                        z3="0.00082209"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9865635"
                        y3="-1.04973609"
                        z3="0.00135717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.61021387"
                        y3="-1.65773638"
                        z3="0.00219321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73826927"
                        y3="-0.49835265"
                        z3="0.00103032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2439275"
                        y3="1.96027688"
                        z3="-0.0023345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.41228117"
                        y3="0.76061093"
                        z3="-0.00051271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01405291"
                        y3="1.1842471"
                        z3="-0.00158664"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.23958389"
                        y3="-1.67870704"
                        z3="0.00212234"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6575543"
                        y3="1.96908041"
                        z3="-0.00217264"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.27219287"
                        y3="0.53129144"
                        z3="-0.00079502"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.40893893"
                        y3="-0.87494418"
                        z3="0.00102603"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.79614666"
                        y3="-0.13654151"
                        z3="0.00079631"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.2316539"
                        y3="0.38895015"
                        z3="0.00055719"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.30230699"
                        y3="-1.43304553"
                        z3="0.00230458"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.30381912"
                        y3="2.90849793"
                        z3="-0.00362191"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.95488311"
                        y3="2.27622468"
                        z3="-0.00297334"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.3128035"
                        y3="-2.77091585"
                        z3="0.00353202"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.18653718"
                        y3="2.93103521"
                        z3="-0.00336919"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.40218971"
                        y3="-1.33130986"
                        z3="0.00157548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.18702805"
                        y3="1.83780886"
                        z3="-0.00152756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.43429888"
                        y3="1.00443046"
                        z3="-0.89561819"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.91776272"
                        y3="-0.46954496"
                        z3="0.00135707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.43402943"
                        y3="1.00585394"
                        z3="0.89581682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.06999999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10BrNO2/c1-8(18)17-10-3-5-11-13-6-9(16)2-4-12(13)15(19)14(11)7-10/h2-7,17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,15,14,11,13,10,18,16,12,5,8,6,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s1s13;s14s16;s3s4;s18;s10;s11;s13;s14;s15;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272376</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10BrNO2)]</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="-5.89361"
                        y3="1.63581"
                        z3="-0.00225"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.31611"
                        y3="-2.88342"
                        z3="0.00395"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.51306"
                        y3="-1.36684"
                        z3="0.0023"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.82738"
                        y3="0.87992"
                        z3="-0.00047"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.42291"
                        y3="0.72328"
                        z3="-0.00082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.86561"
                        y3="0.37305"
                        z3="-0.00048"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33854"
                        y3="-0.48269"
                        z3="0.00082"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.98656"
                        y3="-1.04974"
                        z3="0.00136"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.61021"
                        y3="-1.65774"
                        z3="0.00219"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73827"
                        y3="-0.49835"
                        z3="0.00103"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.24393"
                        y3="1.96028"
                        z3="-0.00234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.41228"
                        y3="0.76061"
                        z3="-0.00051"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01405"
                        y3="1.18425"
                        z3="-0.00159"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.23958"
                        y3="-1.67871"
                        z3="0.00212"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.65755"
                        y3="1.96908"
                        z3="-0.00217"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.27219"
                        y3="0.53129"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.40894"
                        y3="-0.87494"
                        z3="0.00103"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.79615"
                        y3="-0.13654"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.23165"
                        y3="0.38895"
                        z3="0.00056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.30231"
                        y3="-1.43305"
                        z3="0.00231"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.30382"
                        y3="2.9085"
                        z3="-0.00362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.95488"
                        y3="2.27623"
                        z3="-0.00297"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.3128"
                        y3="-2.77092"
                        z3="0.00353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.18654"
                        y3="2.93104"
                        z3="-0.00337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.40219"
                        y3="-1.33131"
                        z3="0.00158"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.18703"
                        y3="1.83781"
                        z3="-0.00153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.4343"
                        y3="1.00443"
                        z3="-0.89562"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.91776"
                        y3="-0.46955"
                        z3="0.00136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.43403"
                        y3="1.00585"
                        z3="0.89582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C15H10BrNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.06999999999977</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/C15H10BrNO2/c1-8(18)17-10-3-5-11-13-6-9(16)2-4-12(13)15(19)14(11)7-10/h2-7,17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,15,14,11,13,10,18,16,12,5,8,6,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s1s13;s14s16;s3s4;s18;s10;s11;s13;s14;s15;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23071.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=000272376-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272376</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000339 0.000093 0.003161 0.000745</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.846934e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1224.0865199649</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">211</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">491</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">211</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-5.893607"
                                 y3="1.635814"
                                 z3="-0.002253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.316105"
                                 y3="-2.883417"
                                 z3="0.003951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.513059"
                                 y3="-1.366835"
                                 z3="0.002297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.827381"
                                 y3="0.879923"
                                 z3="-0.000473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.422913"
                                 y3="0.723283"
                                 z3="-0.000817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.865608"
                                 y3="0.37305"
                                 z3="-0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.338542"
                                 y3="-0.48269"
                                 z3="0.000822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.986563"
                                 y3="-1.049736"
                                 z3="0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.610214"
                                 y3="-1.657736"
                                 z3="0.002193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.738269"
                                 y3="-0.498353"
                                 z3="0.00103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.243928"
                                 y3="1.960277"
                                 z3="-0.002335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.412281"
                                 y3="0.760611"
                                 z3="-0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.014053"
                                 y3="1.184247"
                                 z3="-0.001587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.239584"
                                 y3="-1.678707"
                                 z3="0.002122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.657554"
                                 y3="1.96908"
                                 z3="-0.002173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.272193"
                                 y3="0.531291"
                                 z3="-0.000795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.408939"
                                 y3="-0.874944"
                                 z3="0.001026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.796147"
                                 y3="-0.136542"
                                 z3="0.000796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.231654"
                                 y3="0.38895"
                                 z3="0.000557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.302307"
                                 y3="-1.433046"
                                 z3="0.002305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.303819"
                                 y3="2.908498"
                                 z3="-0.003622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.954883"
                                 y3="2.276225"
                                 z3="-0.002973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.312803"
                                 y3="-2.770916"
                                 z3="0.003532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.186537"
                                 y3="2.931035"
                                 z3="-0.003369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.40219"
                                 y3="-1.33131"
                                 z3="0.001575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.187028"
                                 y3="1.837809"
                                 z3="-0.001528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.434299"
                                 y3="1.00443"
                                 z3="-0.895618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.917763"
                                 y3="-0.469545"
                                 z3="0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.434029"
                                 y3="1.005854"
                                 z3="0.895817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.06999999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10BrNO2/c1-8(18)17-10-3-5-11-13-6-9(16)2-4-12(13)15(19)14(11)7-10/h2-7,17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,15,14,11,13,10,18,16,12,5,8,6,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s1s13;s14s16;s3s4;s18;s10;s11;s13;s14;s15;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.178580 0.000000 10.831187 5.061704 0.000000 9.750332 5.597430 2.349060 0.000000 5.546279 3.608284 5.360263 4.253179 0.000000 4.221297 3.606322 6.611702 5.715509 1.484598 0.000000 6.582382 2.488386 4.267119 3.745492 1.426249 2.364439 0.000000 4.741011 2.480488 6.507353 6.125809 2.364023 1.427919 2.393252 0.000000 6.225892 1.260475 5.131525 5.111944 2.388376 2.387491 1.510256 1.504660 0.000000 7.924658 3.147855 2.907529 2.502806 2.482560 3.707732 1.399815 3.765421 2.619073 0.000000 6.146105 4.875966 5.412502 3.742767 1.405288 2.639969 2.444801 3.746369 3.717472 2.877139 0.000000 8.351872 4.552258 2.989867 1.420121 2.835440 4.295409 2.417890 4.756804 3.870902 1.428035 2.478095 0.000000 2.914746 4.881070 7.947669 6.848199 2.631823 1.406047 3.744139 2.458948 3.722274 5.041400 3.349129 5.442846 0.000000 4.246164 3.161971 7.758913 7.515889 3.701783 2.469316 3.772724 1.402022 2.629454 5.115883 5.037567 6.155799 2.871826 0.000000 7.558512 5.238520 4.391157 2.427842 2.424944 3.867814 2.784058 4.732109 4.277451 2.468755 1.413653 1.424785 4.737075 6.106417 0.000000 1.961876 5.225982 8.987967 8.107074 3.854065 2.411782 4.720915 2.779165 4.266373 6.098018 4.736808 6.688406 1.417487 2.439340 6.101569 0.000000 2.916874 4.559086 8.935547 8.421195 4.294501 2.833024 4.763658 2.428674 3.878540 6.158733 5.448638 7.014562 2.487163 1.418953 6.700061 1.412869 0.000000 10.835686 5.803486 1.262443 1.404176 5.289413 6.681217 4.471025 6.843908 5.616295 3.079209 5.011922 2.547097 7.921093 8.182374 3.779473 9.092898 9.234655 0.000000 12.189201 7.319942 2.456899 2.453892 6.662960 8.097278 5.957225 8.343195 7.141434 4.580155 6.190472 3.837414 9.279849 9.694305 4.839340 10.504811 10.715393 1.528667 0.000000 8.751624 2.993269 2.211743 2.770502 3.475139 4.542412 2.181640 4.305965 2.921175 1.091692 3.968827 2.196414 5.925700 5.547333 3.462685 6.861682 6.734412 2.810723 4.331217 0.000000 5.732840 5.791933 6.440561 4.602384 2.188460 2.977867 3.451493 4.301078 4.576506 3.971999 1.095058 3.462749 3.212229 5.446210 2.174740 4.625918 5.582693 5.939860 7.004323 5.063688 0.000000 3.007694 5.795266 8.309156 6.924505 2.970270 2.192852 4.296309 3.464055 4.579689 5.451970 3.214376 5.577055 1.093581 3.965169 4.622652 2.186345 3.470470 8.117877 9.378394 6.434032 2.725419 0.000000 5.106844 2.998809 7.950821 8.019406 4.534414 3.461056 4.309096 2.172873 2.922868 5.538761 5.919000 6.726685 3.966433 1.094661 6.868191 3.438753 2.190030 8.526137 10.053926 5.772292 6.427268 5.059820 0.000000 8.183296 6.330176 4.887169 2.626678 3.418100 4.791991 3.881832 5.767263 5.373887 3.458564 2.171659 2.182134 5.486110 7.119869 1.097808 6.890136 7.614841 4.027420 4.777571 4.365620 2.490458 5.182951 7.921807 0.000000 3.007546 5.317641 9.915313 9.490761 5.386516 3.925845 5.803116 3.427213 4.803081 7.188878 6.535534 8.089629 3.468607 2.190331 7.793111 2.178573 1.093077 10.268084 11.760341 7.705169 6.630942 4.359317 2.537323 8.703814 0.000000 10.082659 6.524432 3.221188 1.023178 4.742755 6.227353 4.493948 6.815508 5.935687 3.384388 3.945001 2.076074 7.230678 8.217084 2.532878 8.559522 9.013861 2.066178 2.505931 3.775007 4.616718 7.155355 8.802718 2.279717 10.099328 0.000000 12.376349 7.841717 3.181244 2.759132 6.921060 8.371879 6.338248 8.714074 7.584086 5.011490 6.327108 4.127625 9.492259 10.079145 4.954401 10.754234 11.041369 2.188359 1.105898 4.880667 7.058567 9.516881 10.491316 4.748831 12.098062 2.558153 0.000000 12.983210 7.625984 2.566658 3.372170 7.436960 8.823694 6.579234 8.923208 7.621170 5.179574 7.102403 4.670402 10.068565 10.229065 5.797991 11.234625 11.333955 2.147591 1.098981 4.714952 7.972606 10.247361 10.486219 5.826531 12.350056 3.575025 1.791900 0.000000 12.376348 7.841311 3.180905 2.759313 6.921088 8.371844 6.338118 8.713890 7.583840 5.011332 6.327318 4.127712 9.492282 10.078906 4.954685 10.754177 11.041196 2.188330 1.105901 4.880341 7.058870 9.517002 10.490991 4.749321 12.097855 2.558592 1.791436 1.791887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10BrNO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="5.095583"
                                 y3="-0.838406"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.914383"
                                 y3="3.087447"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.563366"
                                 y3="1.085499"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.651769"
                                 y3="-1.079466"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.439709"
                                 y3="-0.489479"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.959663"
                                 y3="0.006294"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.320371"
                                 y3="0.632404"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.934648"
                                 y3="1.433994"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.496609"
                                 y3="1.89822"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.714376"
                                 y3="0.505003"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.976702"
                                 y3="-1.788121"
                                 z3="-0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.256259"
                                 y3="-0.816226"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.184965"
                                 y3="-0.683347"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.116865"
                                 y3="2.187671"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.382034"
                                 y3="-1.941279"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.369824"
                                 y3="0.094713"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.362208"
                                 y3="1.507562"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.719299"
                                 y3="-0.167277"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.093618"
                                 y3="-0.836657"
                                 z3="0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.370942"
                                 y3="1.377191"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.33496"
                                 y3="-2.67543"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.23765"
                                 y3="-1.775658"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.078132"
                                 y3="3.281647"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.809987"
                                 y3="-2.952239"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.303645"
                                 y3="2.063001"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.911686"
                                 y3="-2.06908"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.232139"
                                 y3="-1.470736"
                                 z3="-0.895168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.863833"
                                 y3="-0.052739"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.232111"
                                 y3="-1.469889"
                                 z3="0.896267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10BrNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.06999999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10BrNO2/c1-8(18)17-10-3-5-11-13-6-9(16)2-4-12(13)15(19)14(11)7-10/h2-7,17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,15,14,11,13,10,18,16,12,5,8,6,7,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s7;s5;s4s10;s6;s8;s11s12;s1s13;s14s16;s3s4;s18;s10;s11;s13;s14;s15;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9068513 0.1050669 0.0942146</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= 8911 NPrTT= 45865 LenC2= 7807 LenP2D= 25713.</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= 211 RedAO= T EigKep= 2.10D-04 NBF= 211</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211</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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">-794.872563549032</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-794.822606690313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049956858718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-794.471641475275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.350965215038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-794.938746402744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.467104927469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.129748227743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191001824999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.185596848296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055848620553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.194931007444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009334159148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196813287047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001882279602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.196963179416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149892369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197039482558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076303142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197044695564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005213006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197045945864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001250301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197046187728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197046206436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197046207728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197046207903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-795.197046207909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-795.197046208</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.825221451860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.295115862615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.493310151256e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=255049166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155047 IEndB=      155047 NGot=   402653184 MDV=   152367977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   152367977 LenY=   152323015</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=  22366 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652679 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=254903047.</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= 22366 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 1.09D+03 2.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 88 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 1.97D+02 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.67D+00 2.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 1.74D-03 4.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 5.29D-07 6.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 6.89D-11 1.13D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 1.03D-14 8.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 446 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 220.19 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">384.675 2.001 202.006 0.005 0.000 73.896</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">671.332 -32.476 498.209 -0.001 0.008 111.702</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">PT1877.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T17:04:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.76679 -18.75406 -14.06111 -10.02452 -9.99759 -9.98196 -9.97875 -9.94395 -9.93708 -9.93638 -9.93553 -9.93448 -9.93404 -9.93404 -9.92769 -9.92763 -9.92354 -9.91801 -0.96842 -0.95761 -0.88237 -0.83165 -0.80181 -0.76949 -0.73691 -0.71373 -0.70167 -0.69123 -0.66401 -0.62126 -0.60242 -0.56780 -0.55542 -0.53332 -0.53015 -0.49294 -0.46943 -0.45054 -0.44317 -0.43199 -0.42278 -0.41607 -0.41141 -0.40680 -0.39846 -0.39732 -0.38011 -0.37405 -0.36785 -0.36222 -0.35844 -0.34810 -0.34419 -0.33147 -0.32905 -0.32478 -0.30174 -0.28273 -0.26535 -0.25607 -0.25084 -0.23523 -0.21921 -0.21274 -0.20484</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.12716 -0.08432 -0.05689 -0.05345 -0.04778 -0.01494 0.00495 0.02949 0.03593 0.04877 0.05082 0.07492 0.08829 0.09249 0.09585 0.11379 0.11652 0.11782 0.12440 0.13559 0.13936 0.15002 0.16160 0.16542 0.16654 0.17739 0.18032 0.19408 0.20465 0.21231 0.23105 0.23693 0.24507 0.24906 0.25382 0.26036 0.26887 0.26914 0.27242 0.28125 0.28981 0.29186 0.30333 0.30474 0.31134 0.31241 0.31758 0.33331 0.34302 0.34875 0.35262 0.35333 0.35723 0.35954 0.36594 0.36832 0.37999 0.38051 0.38754 0.39037 0.39920 0.40181 0.42496 0.42988 0.43106 0.44242 0.44543 0.45437 0.46927 0.47221 0.47803 0.48927 0.49971 0.51182 0.52332 0.53043 0.53719 0.54397 0.57280 0.58413 0.60218 0.60364 0.61651 0.62497 0.63404 0.65708 0.70352 0.71026 0.72675 0.74638 0.75157 0.76705 0.78217 0.79965 0.81600 0.82487 0.83592 0.84853 0.88206 0.90017 0.92449 0.94371 0.94984 0.95914 0.97174 0.98407 1.00608 1.01307 1.03696 1.05457 1.07153 1.11570 1.13433 1.15198 1.15959 1.18457 1.20165 1.20658 1.22109 1.23159 1.29170 1.37570 1.38973 1.41729 1.43747 1.66567 1.70673 7.60846 22.23140 22.39506 22.42340 22.49012 22.55725 22.57382 22.59532 22.59699 22.61437 22.67361 22.68597 22.71150 22.73139 22.77354 22.79971 31.47588 41.52785 41.54719</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Br O O N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.022303 -0.142891 -0.242722 -0.450398 0.281992 0.284492 0.235453 0.231820 -0.309606 -0.543629 -0.382482 0.530142 -0.334636 -0.409684 -0.478253 -0.208897 -0.196133 0.215621 -0.799190 0.353195 0.248065 0.264963 0.284606 0.224859 0.257401 0.313191 0.238439 0.273503 0.238477</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.022303 -0.142891 -0.242722 -0.137207 0.281992 0.284492 0.235453 0.231820 -0.309606 -0.190435 -0.134417 0.530142 -0.069673 -0.125079 -0.253394 -0.208897 0.061268 0.215621 -0.048770</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">-6.97721061e-01 -2.56241022e+00 1.53732689e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.84674877e+02 2.00055495e+00 2.02005612e+02 5.00888994e-03 -2.31744868e-04 7.38963481e+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">-72.8354 -5.5325 -0.0003 0.0005 0.0010 2.6715 3.1139 30.3846 56.4848</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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