<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255541</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-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)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.97774"
                        y3="1.31548"
                        z3="0.75515"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.92563"
                        y3="2.1250"
                        z3="-0.04245"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.10117"
                        y3="-2.1011"
                        z3="0.23202"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.3300"
                        y3="-0.8006"
                        z3="-1.06129"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.98364"
                        y3="-0.23444"
                        z3="-0.78687"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.49211"
                        y3="-0.92027"
                        z3="-0.15489"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.35019"
                        y3="-0.51091"
                        z3="-0.29679"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06011"
                        y3="-1.11746"
                        z3="-0.47058"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.69045"
                        y3="0.35545"
                        z3="0.67711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.76109"
                        y3="0.52231"
                        z3="0.74983"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.34051"
                        y3="-1.80729"
                        z3="0.51115"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.39666"
                        y3="-1.12956"
                        z3="-0.76983"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.06139"
                        y3="-0.50957"
                        z3="-1.15499"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.38427"
                        y3="-1.53679"
                        z3="0.15667"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.38101"
                        y3="-0.00205"
                        z3="-1.69765"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.86587"
                        y3="0.59663"
                        z3="-1.3566"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.42834"
                        y3="1.04328"
                        z3="0.23464"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.00233"
                        y3="0.13382"
                        z3="1.71119"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.00528"
                        y3="0.62353"
                        z3="1.55424"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.73503"
                        y3="0.27483"
                        z3="1.21052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C5H10BrClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.42329999999993</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/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/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-32498.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=000255541.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 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">000255541</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 35 16 14 14 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="20">78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 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="20">3 3 0 2 2 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="20">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">9 10 8 6 8 15 7 8 16 9 11 12 10 13 14 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.965 1.7954 1.2195 1.4786 1.4359 1.0224 1.4779 1.4033 1.0145 1.5359 1.1196 1.1136 1.527 1.1146 1.1221 1.1015 1.1026 1.1084 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 6 8 7 7 8 4 4 4 9 9 11 5 5 5 10 10 13 3 3 4 1 1 1 6 6 17 2 2 2 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">8 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">115.151 113.9254 118.1994 119.6902 116.5407 123.7618 111.4894 108.8068 108.3664 110.6898 110.5078 106.8332 110.4582 109.5396 109.4576 110.8075 109.4778 107.0296 122.1376 122.6181 115.2265 108.3465 107.1428 107.9087 112.803 112.1857 108.2255 109.0389 107.5314 107.6376 112.069 111.7914 108.5885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 16 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">9 11 12 9 11 12 3 5 3 5 10 13 14 10 13 14 3 4 3 4 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-84.4782 37.879 153.6902 56.7295 179.0867 -65.1022 -45.1484 136.3521 175.3776 -3.122 111.5003 -126.1757 -9.1129 -69.4429 52.8811 169.9439 -2.0618 176.4298 178.9532 -2.5553 22.5725 -95.8707 141.5919 -98.6949 142.8619 20.3245 143.1567 24.7135 -97.8239 67.2426 -51.6887 -173.8653 -54.3345 -173.2658 64.5576 -172.1562 68.9124 -53.2642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3486 NPrTT= 16695 LenC2= 3284 LenP2D= 11277.</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= 129 RedAO= T EigKep= 5.06D-03 NBF= 129</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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 17 out of a maximum of 100</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="54">0.00063 0.00175 0.00333 0.00413 0.00672 0.00965 0.01369 0.01639 0.03993 0.04132 0.04708 0.04999 0.05248 0.05406 0.05510 0.05724 0.05841 0.09341 0.09465 0.12769 0.12921 0.14769 0.15412 0.15615 0.15891 0.15993 0.16026 0.16548 0.19779 0.21634 0.21911 0.22010 0.22379 0.22561 0.25013 0.26082 0.26883 0.29854 0.31493 0.32043 0.32136 0.32337 0.32846 0.33076 0.33413 0.33529 0.33839 0.34748 0.38258 0.39588 0.43924 0.44624 0.45305 0.82861</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41089392D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117586 0.00000077</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000124 0.00000115</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">3.83437 3.60152 2.40186 2.75847 2.64234 1.92887 2.76291 2.64016 1.93078 2.89404 2.08463 2.10495 2.88941 2.09076 2.09175 2.08333 2.08095 2.07736 2.07908 2.10959 2.07548 2.09788 2.10730 2.04629 2.11470 1.99050 1.85988 1.93773 1.94279 1.86081 1.86952 1.97493 1.93006 1.85783 1.91473 1.89305 1.89031 2.14125 2.14160 2.00024 1.95787 1.82730 1.84067 1.97460 1.93685 1.91909 1.91702 1.83543 1.83168 1.96388 1.95976 1.94689 -2.27883 -0.12811 1.90190 0.83958 2.99030 -1.26288 -0.08293 3.07296 3.08215 -0.04515 1.91340 -2.21380 -0.16421 -1.04567 1.11032 -3.12328 0.02719 -3.12870 2.97906 -0.17683 1.08970 -0.97278 -3.13951 -1.01533 -3.07781 1.03865 -3.04853 1.17217 -0.99455 1.10500 -0.93323 3.13608 -1.05940 -3.09764 0.97168 -3.12101 1.12394 -1.08993</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">0.00001 -0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">0.00012 -0.00041 0.00011 -0.00002 -0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00009 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00007 -0.00005 0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00003 -0.00007 0.00007 -0.00005 0.00002 0.00000 0.00002 -0.00005 0.00000 0.00005 -0.00012 -0.00001 -0.00003 0.00006 0.00006 0.00004 0.00013 0.00015 0.00013 -0.00014 -0.00014 -0.00008 0.00055 0.00051 0.00053 0.00047 0.00043 0.00045 -0.00029 -0.00041 -0.00021 -0.00033 0.00118 0.00121 0.00124 0.00038 0.00042 0.00045 -0.00045 -0.00033 0.00037 0.00050 0.00004 0.00011 -0.00004 0.00007 0.00013 -0.00002 0.00002 0.00008 -0.00007 0.00003 -0.00015 0.00019 -0.00003 -0.00021 0.00013 -0.00007 -0.00025 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">0.00003 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00008 0.00006 0.00005 0.00001 0.00002 0.00003 -0.00003 0.00008 0.00002 -0.00006 -0.00003 0.00000 0.00003 -0.00006 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00012 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00066 -0.00064 -0.00066 -0.00027 -0.00025 -0.00027 0.00031 0.00033 -0.00008 -0.00007 0.00108 0.00112 0.00106 0.00058 0.00062 0.00057 -0.00031 -0.00033 0.00020 0.00019 0.00007 0.00004 0.00010 0.00007 0.00005 0.00011 0.00014 0.00012 0.00018 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">0.00015 -0.00046 0.00010 -0.00003 -0.00004 -0.00001 -0.00002 -0.00006 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00009 0.00005 0.00008 0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00007 0.00010 -0.00011 0.00004 0.00005 -0.00001 -0.00007 0.00000 0.00007 -0.00001 -0.00004 -0.00005 0.00002 0.00003 0.00004 0.00015 0.00014 0.00011 -0.00012 -0.00015 -0.00009 -0.00011 -0.00013 -0.00013 0.00020 0.00018 0.00019 0.00002 -0.00008 -0.00029 -0.00040 0.00225 0.00233 0.00231 0.00096 0.00104 0.00101 -0.00076 -0.00065 0.00058 0.00068 0.00011 0.00015 0.00006 0.00014 0.00018 0.00009 0.00016 0.00020 0.00011 0.00006 -0.00014 0.00020 -0.00006 -0.00026 0.00009 -0.00009 -0.00029 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">3.83451 3.60106 2.40195 2.75845 2.64230 1.92886 2.76289 2.64010 1.93077 2.89400 2.08463 2.10497 2.88944 2.09079 2.09174 2.08332 2.08095 2.07737 2.07909 2.10959 2.07546 2.09790 2.10738 2.04634 2.11477 1.99051 1.85985 1.93777 1.94279 1.86078 1.86952 1.97486 1.93017 1.85772 1.91476 1.89310 1.89030 2.14118 2.14161 2.00031 1.95786 1.82727 1.84062 1.97462 1.93689 1.91913 1.91717 1.83557 1.83180 1.96376 1.95961 1.94680 -2.27894 -0.12824 1.90177 0.83978 2.99048 -1.26269 -0.08290 3.07288 3.08185 -0.04555 1.91565 -2.21147 -0.16190 -1.04471 1.11136 -3.12226 0.02643 -3.12935 2.97963 -0.17615 1.08981 -0.97264 -3.13945 -1.01518 -3.07763 1.03875 -3.04837 1.17237 -0.99444 1.10506 -0.93338 3.13628 -1.05946 -3.09790 0.97177 -3.12110 1.12364 -1.08988</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">0.000045 0.000008 0.003744 0.001176</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.724150e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">9 10 8 6 8 15 7 8 16 9 11 12 10 13 14 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">2.0291 1.9058 1.271 1.4597 1.3983 1.0207 1.4621 1.3971 1.0217 1.5315 1.1031 1.1139 1.529 1.1064 1.1069 1.1025 1.1012 1.0993 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 6 8 7 7 8 4 4 4 9 9 11 5 5 5 10 10 13 3 3 4 1 1 1 6 6 17 2 2 2 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">8 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">120.8709 118.916 120.1997 120.7391 117.2439 121.1632 114.0471 106.5633 111.0237 111.3135 106.6164 107.1154 113.1551 110.5845 106.446 109.7057 108.4638 108.307 122.6844 122.7049 114.6054 112.1776 104.6968 105.4627 113.1365 110.9734 109.9559 109.8374 105.1622 104.9478 112.522 112.2859 111.5484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 16 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">9 11 12 9 11 12 3 5 3 5 10 13 14 10 13 14 3 4 3 4 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-130.5671 -7.3402 108.9707 48.1045 171.3315 -72.3576 -4.7513 176.0677 176.594 -2.587 109.6297 -126.8411 -9.4084 -59.9126 63.6166 -178.9507 1.5579 -179.2613 170.6874 -10.1318 62.4352 -55.7364 -179.8805 -58.1739 -176.3455 59.5104 -174.6678 67.1607 -56.9834 63.312 -53.4704 179.6843 -60.6993 -177.4817 55.673 -178.8208 64.3968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.977736"
                                 y3="1.315484"
                                 z3="0.755153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.925632"
                                 y3="2.125001"
                                 z3="-0.042445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.101173"
                                 y3="-2.101102"
                                 z3="0.232021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.329996"
                                 y3="-0.800598"
                                 z3="-1.061293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.983636"
                                 y3="-0.234437"
                                 z3="-0.786868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.492109"
                                 y3="-0.920266"
                                 z3="-0.154885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.350193"
                                 y3="-0.51091"
                                 z3="-0.296786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.060114"
                                 y3="-1.117464"
                                 z3="-0.470579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.690449"
                                 y3="0.35545"
                                 z3="0.67711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.761086"
                                 y3="0.522307"
                                 z3="0.749832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.340511"
                                 y3="-1.80729"
                                 z3="0.511149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.396662"
                                 y3="-1.129565"
                                 z3="-0.769825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.061388"
                                 y3="-0.509568"
                                 z3="-1.154992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.384269"
                                 y3="-1.53679"
                                 z3="0.156667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.381012"
                                 y3="-0.002048"
                                 z3="-1.697652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.865872"
                                 y3="0.596634"
                                 z3="-1.356598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.428344"
                                 y3="1.043281"
                                 z3="0.234642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.002326"
                                 y3="0.133822"
                                 z3="1.71119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.005275"
                                 y3="0.623529"
                                 z3="1.554237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.735033"
                                 y3="0.274829"
                                 z3="1.210522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C5H10BrClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.42329999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2079093 0.5587148 0.4195188</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.05168 -0.00134 0.00591 0.01693 0.02660 0.04531 0.06914 0.09309 0.10381 0.10534 0.11258 0.11694 0.12916 0.14700 0.16059 0.16468 0.17324 0.18830 0.19064 0.20971 0.23162 0.24693 0.25752 0.27124 0.27669 0.28760 0.29291 0.29939 0.31035 0.32752 0.36201 0.36684 0.37832 0.38497 0.40736 0.42468 0.44593 0.45978 0.49203 0.51993 0.54802 0.55464 0.56730 0.60512 0.62140 0.65037 0.65282 0.68742 0.71707 0.73535 0.79877 0.81758 0.83412 0.84765 0.88452 0.88634 0.93104 0.93985 0.97202 0.99555 1.01378 1.02484 1.05361 1.09625 1.10918 1.12050 1.14092 1.24096 1.25658 1.40054 1.42135 1.67942 5.90047 5.91229 5.92051 7.19212 8.66790 22.40467 22.47709 22.49396 22.59775 22.60913 31.46695 31.49449 41.55521 217.54893</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="129">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5506 -15.2444 1.6938 4.1343 -1.1222 -3.0567</array>
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               </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="2.579546"
                                 y3="1.29574"
                                 z3="2.018214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.471121"
                                 y3="2.015008"
                                 z3="-0.498196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.148781"
                                 y3="-1.851134"
                                 z3="0.584812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.199788"
                                 y3="-0.33549"
                                 z3="-0.587454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.143149"
                                 y3="-0.206982"
                                 z3="-0.7547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.441633"
                                 y3="-0.854695"
                                 z3="-0.022625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.503034"
                                 y3="-0.631782"
                                 z3="-0.426212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.038189"
                                 y3="-0.856426"
                                 z3="-0.198632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.392152"
                                 y3="0.228365"
                                 z3="0.495892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.25286"
                                 y3="0.374618"
                                 z3="0.447167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.153649"
                                 y3="-1.553573"
                                 z3="0.780836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.010193"
                                 y3="-1.441713"
                                 z3="-0.779528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.081983"
                                 y3="-0.830009"
                                 z3="-1.34795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.407822"
                                 y3="-1.580852"
                                 z3="0.135426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.245914"
                                 y3="0.431663"
                                 z3="-1.259174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.038146"
                                 y3="0.671481"
                                 z3="-1.265773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.648918"
                                 y3="0.981061"
                                 z3="-0.267599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.310841"
                                 y3="-0.217736"
                                 z3="0.907748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.696155"
                                 y3="0.639206"
                                 z3="1.357391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.275692"
                                 y3="0.043551"
                                 z3="0.680956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C5H10BrClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.42329999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.592438 0.000000 4.404682 5.211325 0.000000 3.369592 5.229743 2.343079 0.000000 4.879107 3.228389 2.342284 2.352411 0.000000 2.967897 6.589540 2.841147 1.459721 3.715660 0.000000 5.960133 2.819198 2.837516 3.718155 1.462069 4.966116 0.000000 4.049538 4.485521 1.271008 1.398264 1.397113 2.486061 2.485502 0.000000 2.029059 7.161342 4.107362 2.509588 4.724665 1.531459 6.028544 3.664201 0.000000 6.110124 1.905841 3.822070 4.626097 2.496723 5.844584 1.529010 3.502376 6.646800 0.000000 3.135455 6.782974 2.329840 2.065380 3.878151 1.103138 4.898098 2.499905 2.188695 5.749748 0.000000 3.937825 7.350884 3.465280 2.130302 4.333061 1.113890 5.583591 3.157947 2.135825 6.635485 1.783512 0.000000 6.921184 2.994601 3.658134 4.376811 2.121129 5.680443 1.106380 3.253662 6.814274 2.168587 5.697993 6.149138 0.000000 6.057517 3.802933 2.319109 3.884370 2.068633 4.906068 1.106904 2.500310 6.086288 2.152936 4.606986 5.496488 1.794063 0.000000 3.642318 5.033537 3.249095 1.020715 2.523882 2.147910 3.984890 2.105431 2.779915 4.811842 2.987773 2.617685 4.508923 4.398285 0.000000 4.925644 2.883333 3.252571 2.546067 1.021723 3.997936 2.132898 2.114994 4.788252 2.815537 4.396252 4.592501 2.537419 2.985360 2.296625 0.000000 2.543132 7.198416 4.813570 2.798903 4.961111 2.210781 6.361835 4.120179 1.102452 6.965143 3.124006 2.557318 7.053522 6.588622 2.656971 4.802163 0.000000 2.553649 8.217102 4.760305 3.453715 5.701742 2.182945 6.955557 4.532777 1.101191 7.600829 2.540481 2.456971 7.753510 6.898913 3.809338 5.841795 1.804632 0.000000 5.357307 2.436516 3.645241 4.462155 2.754776 5.525672 2.198624 3.423873 6.162665 1.099289 5.353625 6.438870 3.102633 2.550489 4.735968 3.103389 6.558766 7.073508 0.000000 7.095810 2.434004 4.542077 5.633242 3.454953 6.813540 2.196409 4.420414 7.672302 1.100203 6.625497 7.577805 2.510878 2.534803 5.865395 3.829589 8.036052 8.593501 1.818600 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1189231 0.2985574 0.2572066</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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3486 NPrTT= 16695 LenC2= 3246 LenP2D= 10933.</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= 129 RedAO= T EigKep= 5.38D-03 NBF= 129</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</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">-853.910705566878</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.829738031583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.080967535295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.038290457484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208552425901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.033319516521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004970940962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.098037316991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064717800470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112348391245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014311074254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112505405432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157014187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112546179968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040774536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112547309922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001129954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112547551907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112547569002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112547571130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112547571173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.112547571191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-854.112547571</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.424747746307e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.222720750893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.189265702690e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=36326801.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70061 IEndB=       70061 NGot=   402653184 MDV=   367424819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   367424819 LenY=   367407737</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=   8385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.01601573e-01 3.12786104e-01 -3.78871527e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">35 17 8 7 7 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">0.000043342 0.033148315 0.024175287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004072457 0.035550236 -0.013457772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591364 -0.049241656 0.041455054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003395374 -0.010458190 0.005831334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013127130 -0.025606344 -0.006488155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013339 -0.020108237 -0.010966467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642986 -0.009610131 -0.003401925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005307659 0.047039072 -0.050085623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020317398 0.000941327 0.007768923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001530468 -0.027959983 0.021043910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003179080 0.008491451 -0.008340082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421790 0.001992273 0.004373375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001063318 0.001441180 0.004826842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005451473 0.010127457 -0.004277575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002828536 0.000061912 -0.002133318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004038804 0.003681542 -0.001364059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001495382 0.001842021 -0.001213903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001260797 0.000712322 -0.000268555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002009954 -0.002301302 -0.005085305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001060690 0.000256735 -0.002391986</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050085623</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016273698</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">-854.151508645108</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151528998043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020352935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151528967767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151529146352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151529180720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151529187294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151529187819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151529187840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-854.151529188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.421317448491e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.157430826130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.864511186146e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=36326801.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70061 IEndB=       70061 NGot=   402653184 MDV=   367424819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   367424819 LenY=   367407737</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=   8385 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="129">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="129">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="129">-100.692098 -18.727413 -14.029422 -14.026398 -10.027945 -9.963862 -9.963040 -9.953190 -9.949285 -9.170769 -6.996203 -6.983282 -6.982740 -0.957968 -0.857736 -0.843341 -0.770575 -0.753790 -0.692760 -0.666816 -0.595137 -0.566679 -0.546132 -0.524228 -0.465635 -0.440612 -0.427532 -0.414376 -0.404959 -0.390583 -0.372681 -0.364520 -0.354796 -0.345699 -0.330115 -0.324452 -0.263440 -0.258205 -0.244428 -0.243316 -0.220422 -0.214998 -0.213453 -0.057774 -0.035933 0.006015 0.019567 0.036059 0.046958 0.066323 0.092431 0.095412 0.107162 0.107662 0.117831 0.120828 0.145549 0.148191 0.154852 0.172917 0.179434 0.183521 0.188399 0.216820 0.243320 0.254490 0.262181 0.270766 0.285488 0.288754 0.298766 0.309385 0.322968 0.332874 0.356609 0.366376 0.379501 0.408699 0.418968 0.437732 0.463196 0.472068 0.496165 0.510682 0.544451 0.560885 0.574926 0.610125 0.646682 0.656088 0.696316 0.714368 0.731008 0.792404 0.808680 0.819446 0.827297 0.857629 0.894148 0.904160 0.943244 0.948744 1.000271 1.017161 1.041145 1.074645 1.085673 1.105392 1.116855 1.156418 1.201692 1.249844 1.381207 1.405852 1.666606 5.897675 5.908101 5.920485 6.166788 8.635707 22.361073 22.467385 22.481837 22.591785 22.592833 31.457715 31.487811 41.548611 217.506164</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="129">137.017171 29.118226 22.046437 22.046398 15.960937 15.958590 15.958019 15.958677 15.958520 21.398281 20.480168 20.496865 20.497714 2.314266 2.219483 1.860319 2.355189 1.024559 1.570759 1.739903 1.605122 1.517368 1.658466 1.409268 1.251306 1.179583 1.081305 1.241050 1.406707 1.332509 1.389452 1.454994 1.517132 1.855934 1.676607 1.183760 2.316955 2.308251 0.760426 0.734930 2.114836 1.940421 2.149012 1.283923 2.407905 2.248635 0.837586 0.477744 0.491828 0.950665 1.271329 1.436598 1.214412 1.239230 1.151797 1.098199 1.097426 1.394409 1.281864 1.305847 1.347863 1.282690 1.318997 1.673263 1.112139 1.852960 1.329474 1.319898 1.471731 1.498543 1.378290 1.289104 1.721885 2.143318 2.132956 2.307635 2.210076 2.519239 1.825301 1.568655 1.135216 1.847778 3.159652 1.542575 2.276869 2.264369 2.615863 3.051824 2.412338 2.161911 3.056587 2.438401 3.001349 2.812434 2.888315 2.866036 2.935702 2.831446 2.943638 3.003017 3.090363 2.943956 2.933342 2.866586 2.602496 2.637201 2.665595 2.698489 2.707399 2.660332 2.790282 2.650322 3.545736 3.804745 5.108268 16.521756 16.530717 16.537128 3.023595 34.749318 57.395454 57.405326 57.406193 57.380816 57.380134 80.072730 80.074705 105.847221 561.685137</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.421317448491D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1438.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T06:41:08.000+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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Cl O N N C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.008020 -0.022375 -0.237729 -0.378252 -0.381079 -0.369335 -0.339290 0.243690 -0.683094 -0.592464 0.276257 0.244404 0.240036 0.262177 0.289844 0.312252 0.284024 0.295981 0.290993 0.271979</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="38">-9.96386 -9.96304 -9.95319 -9.94929 -9.17077 -6.99620 -6.98328 -6.98274 -0.95797 -0.85774 -0.84334 -0.77058 -0.75379 -0.69276 -0.66682 -0.59514 -0.56668 -0.54613 -0.52423 -0.46563 -0.44061 -0.42753 -0.41438 -0.40496 -0.39058 -0.37268 -0.36452 -0.35480 -0.34570 -0.33011 -0.32445 -0.26344 -0.25821 -0.24443 -0.24332 -0.22042 -0.21500 -0.21345</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.05777 -0.03593 0.00602 0.01957 0.03606 0.04696 0.06632 0.09243 0.09541 0.10716 0.10766 0.11783 0.12083 0.14555 0.14819 0.15485 0.17292 0.17943 0.18352 0.18840 0.21682 0.24332 0.25449 0.26218 0.27077 0.28549 0.28875 0.29877 0.30939 0.32297 0.33287 0.35661 0.36638 0.37950 0.40870 0.41897 0.43773 0.46320 0.47207 0.49617 0.51068 0.54445 0.56089 0.57493 0.61013 0.64668 0.65609 0.69632 0.71437 0.73101 0.79240 0.80868 0.81945 0.82730 0.85763 0.89415 0.90416 0.94324 0.94874 1.00027 1.01716 1.04115 1.07465 1.08567 1.10539 1.11686 1.15642 1.20169 1.24984 1.38121 1.40585 1.66661 5.89767 5.90810 5.92049 6.16679 8.63571 22.36107 22.46739 22.48184 22.59179 22.59283 31.45771 31.48781 41.54861 217.50616</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="129">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="129">-100.69210 -18.72741 -14.02942 -14.02640 -10.02794 -9.96386 -9.96304 -9.95319 -9.94929 -9.17077 -6.99620 -6.98328 -6.98274 -0.95797 -0.85774 -0.84334 -0.77058 -0.75379 -0.69276 -0.66682 -0.59514 -0.56668 -0.54613 -0.52423 -0.46563 -0.44061 -0.42753 -0.41438 -0.40496 -0.39058 -0.37268 -0.36452 -0.35480 -0.34570 -0.33011 -0.32445 -0.26344 -0.25821 -0.24443 -0.24332 -0.22042 -0.21500 -0.21345 -0.05777 -0.03593 0.00602 0.01957 0.03606 0.04696 0.06632 0.09243 0.09541 0.10716 0.10766 0.11783 0.12083 0.14555 0.14819 0.15485 0.17292 0.17943 0.18352 0.18840 0.21682 0.24332 0.25449 0.26218 0.27077 0.28549 0.28875 0.29877 0.30939 0.32297 0.33287 0.35661 0.36638 0.37950 0.40870 0.41897 0.43773 0.46320 0.47207 0.49617 0.51068 0.54445 0.56089 0.57493 0.61013 0.64668 0.65609 0.69632 0.71437 0.73101 0.79240 0.80868 0.81945 0.82730 0.85763 0.89415 0.90416 0.94324 0.94874 1.00027 1.01716 1.04115 1.07465 1.08567 1.10539 1.11686 1.15642 1.20169 1.24984 1.38121 1.40585 1.66661 5.89767 5.90810 5.92049 6.16679 8.63571 22.36107 22.46739 22.48184 22.59179 22.59283 31.45771 31.48781 41.54861 217.50616</array>
                        <matrix cols="129"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="129">0.00000 0.00002 0.00010 -0.00009 -0.00009 -0.00009 -0.00005 -0.00022 -0.00010 -0.00003 0.00001 0.00000 0.00000 0.00363 -0.02200 -0.03636 0.08476 0.43135 0.29139 -0.23413 -0.15194 0.10269 -0.00201 -0.04452 -0.04954 0.02166 -0.06103 0.03668 0.01478 -0.01703 -0.04529 -0.03589 0.04051 -0.02910 0.02491 0.05786 0.00053 0.00028 -0.00432 -0.00113 -0.00044 -0.00003 0.00047 -0.17770 -0.00181 0.00913 -0.00129 -0.03436 0.00641 -0.00268 0.00608 0.01897 0.01316 0.02100 -0.04559 0.05346 -0.01015 0.01010 -0.00619 -0.00626 -0.01979 0.02457 -0.00479 -0.00227 -0.02336 0.02792 0.02590 -0.03256 -0.04193 -0.02015 -0.04625 -0.01566 0.00108 -0.02579 -0.04680 -0.07044 0.01705 -0.08722 -0.06033 -0.08428 -0.02056 -0.02478 -0.01092 -0.02391 0.03461 -0.01716 -0.04820 -0.02141 0.02747 -0.01066 0.00196 0.02361 0.00141 0.02873 0.03655 -0.03747 -0.02588 -0.06790 0.00980 0.07357 -0.01943 0.00247 0.04445 -0.02134 -0.00234 -0.00391 0.01663 0.04530 0.03264 0.01834 0.03618 0.01450 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="129">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="129">1.21367 0.76677 1.29268 1.24458 1.11360 0.49634 0.46450 0.34666 0.02790 0.02893 0.02741 0.74383 1.22405 0.97383 1.01273 1.07876 0.93172 1.80235 1.78776 1.79736 0.22793 0.22901 0.22828 0.91163 0.72670 0.84882 0.98452 0.69650 0.88137 1.13250 0.85924 0.96970 0.85647 1.28609 1.04259 1.05821 0.46363 0.30308 0.34483 1.15909 0.83130 0.81756 0.69578 0.94068 1.07928 1.10841 0.10992 0.30654 0.34663 1.15910 0.83129 0.81818 0.69703 0.93828 1.04519 1.14317 0.11228 0.25804 0.39334 1.17429 0.81432 0.73254 0.60633 0.81547 0.89687 0.93361 0.06248 0.09036 0.18928 1.17428 0.81433 0.73239 0.60525 0.79308 0.91949 0.93615 0.04028 0.12756 0.18908 1.17450 0.81452 0.79397 0.10412 0.85162 0.83127 0.80609 0.07310 0.09398 0.11160 1.17449 0.81416 0.73020 0.79609 0.90013 0.87250 0.80814 0.18503 0.18058 0.18228 1.17450 0.81409 0.73949 0.75826 0.96381 0.73237 0.87645 0.23802 0.09282 0.15823 0.50191 0.21097 0.50958 0.26238 0.51158 0.24717 0.50034 0.23102 0.49768 0.21181 0.49288 0.21039 0.51097 0.22246 0.50885 0.20929 0.50837 0.20701 0.50959 0.22426</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Cl O N N C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.023041 -0.087135 -0.316350 -0.395186 -0.395904 -0.315550 -0.331888 0.345224 -0.643596 -0.548038 0.287122 0.228034 0.241246 0.268640 0.290502 0.296733 0.266565 0.281866 0.284615 0.266144</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.36698037e-01 1.49178743e-02 -1.18887780e+00</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">1.3642 0.0379 -3.0218</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.6669 -87.0467 -78.2360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9210 -8.2583 -0.8455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3163 -10.0635 -1.2528 2.9210 -8.2583 -0.8455</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.6273 -59.6811 -71.6656 15.0312 -65.7863 -23.1001 -6.9173 -17.1187 -29.0392 -12.4983</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2961.0687 -809.4899 -574.5816 186.6344 -402.6605 134.4684 -78.8159 -349.6505 -79.1067 -699.7171 -638.7732 -220.3341 -46.2803 -116.2965 30.9634</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">-854.1515292</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.841E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.533E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.4134208,-7.4819804,-0.9314404,2.1717011,-6.1398092,-0.6285773</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H10Br1Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.536698 0.0149179 -1.1888778</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="2.57954608"
                        y3="1.29573966"
                        z3="2.01821424">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000260 0.000011474 0.000010370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001490 -0.000040409 0.000024529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004085 -0.000029457 0.000023150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013737 -0.000005053 0.000020360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006023 -0.000001950 0.000014625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014755 0.000005999 -0.000018476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000644 -0.000008922 -0.000006071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010281 0.000033486 -0.000040674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012199 -0.000004468 -0.000003895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006235 0.000061975 -0.000031292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000115 0.000003296 -0.000000449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006757 0.000003246 -0.000001811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001100 -0.000007986 -0.000002675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007398 0.000004951 0.000001648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004476 -0.000012831 -0.000005644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001876 0.000000369 0.000007283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005237 -0.000001445 0.000000545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000441 0.000002691 0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000142 -0.000007388 0.000004456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002308 -0.000007579 0.000002505</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.47112149"
                        y3="2.01500839"
                        z3="-0.4981957"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.14878109"
                        y3="-1.85113378"
                        z3="0.5848124"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.19978801"
                        y3="-0.33549046"
                        z3="-0.58745388"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.1431487"
                        y3="-0.20698248"
                        z3="-0.75470017"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.44163308"
                        y3="-0.85469535"
                        z3="-0.02262481"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.50303391"
                        y3="-0.63178231"
                        z3="-0.42621215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03818872"
                        y3="-0.85642561"
                        z3="-0.1986321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39215161"
                        y3="0.228365"
                        z3="0.49589234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.25286014"
                        y3="0.37461766"
                        z3="0.44716689"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.15364938"
                        y3="-1.55357311"
                        z3="0.78083578"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.01019269"
                        y3="-1.4417127"
                        z3="-0.77952803"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.08198343"
                        y3="-0.83000933"
                        z3="-1.34795025"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.40782212"
                        y3="-1.58085248"
                        z3="0.13542588"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.24591366"
                        y3="0.4316626"
                        z3="-1.25917432"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.03814608"
                        y3="0.67148051"
                        z3="-1.26577308"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.64891835"
                        y3="0.98106127"
                        z3="-0.26759871"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.31084122"
                        y3="-0.21773582"
                        z3="0.90774828"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.69615482"
                        y3="0.6392062"
                        z3="1.35739123"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.27569159"
                        y3="0.04355115"
                        z3="0.68095615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.42329999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255541</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H10BrClN2O)]</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="2.57955"
                        y3="1.29574"
                        z3="2.01821"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.47112"
                        y3="2.01501"
                        z3="-0.4982"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.14878"
                        y3="-1.85113"
                        z3="0.58481"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.19979"
                        y3="-0.33549"
                        z3="-0.58745"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.14315"
                        y3="-0.20698"
                        z3="-0.7547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.44163"
                        y3="-0.8547"
                        z3="-0.02263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.50303"
                        y3="-0.63178"
                        z3="-0.42621"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03819"
                        y3="-0.85643"
                        z3="-0.19863"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39215"
                        y3="0.22837"
                        z3="0.49589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.25286"
                        y3="0.37462"
                        z3="0.44717"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.15365"
                        y3="-1.55357"
                        z3="0.78084"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.01019"
                        y3="-1.44171"
                        z3="-0.77953"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.08198"
                        y3="-0.83001"
                        z3="-1.34795"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.40782"
                        y3="-1.58085"
                        z3="0.13543"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.24591"
                        y3="0.43166"
                        z3="-1.25917"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.03815"
                        y3="0.67148"
                        z3="-1.26577"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.64892"
                        y3="0.98106"
                        z3="-0.2676"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.31084"
                        y3="-0.21774"
                        z3="0.90775"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.69616"
                        y3="0.63921"
                        z3="1.35739"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.27569"
                        y3="0.04355"
                        z3="0.68096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <formula concise="C5H10BrClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.42329999999993</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/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/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-836.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=000255541-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">000255541</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">79 35 16 14 14 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="20">78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 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="20">3 3 0 2 2 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="20">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">0.000156 0.000057 0.129282 0.038280</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.596158e-05</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">574.6964562456</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">287</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="2.579546"
                                 y3="1.29574"
                                 z3="2.018214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.471121"
                                 y3="2.015008"
                                 z3="-0.498196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.148781"
                                 y3="-1.851134"
                                 z3="0.584812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.199788"
                                 y3="-0.33549"
                                 z3="-0.587454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.143149"
                                 y3="-0.206982"
                                 z3="-0.7547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.441633"
                                 y3="-0.854695"
                                 z3="-0.022625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.503034"
                                 y3="-0.631782"
                                 z3="-0.426212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.038189"
                                 y3="-0.856426"
                                 z3="-0.198632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.392152"
                                 y3="0.228365"
                                 z3="0.495892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.25286"
                                 y3="0.374618"
                                 z3="0.447167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.153649"
                                 y3="-1.553573"
                                 z3="0.780836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.010193"
                                 y3="-1.441713"
                                 z3="-0.779528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.081983"
                                 y3="-0.830009"
                                 z3="-1.34795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.407822"
                                 y3="-1.580852"
                                 z3="0.135426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.245914"
                                 y3="0.431663"
                                 z3="-1.259174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.038146"
                                 y3="0.671481"
                                 z3="-1.265773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.648918"
                                 y3="0.981061"
                                 z3="-0.267599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.310841"
                                 y3="-0.217736"
                                 z3="0.907748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.696155"
                                 y3="0.639206"
                                 z3="1.357391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.275692"
                                 y3="0.043551"
                                 z3="0.680956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C5H10BrClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.42329999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.592438 0.000000 4.404682 5.211325 0.000000 3.369592 5.229742 2.343080 0.000000 4.879107 3.228388 2.342284 2.352411 0.000000 2.967897 6.589539 2.841147 1.459721 3.715660 0.000000 5.960132 2.819197 2.837516 3.718155 1.462069 4.966116 0.000000 4.049538 4.485520 1.271007 1.398265 1.397113 2.486061 2.485502 0.000000 2.029059 7.161342 4.107363 2.509588 4.724665 1.531459 6.028544 3.664202 0.000000 6.110124 1.905841 3.822071 4.626096 2.496723 5.844584 1.529010 3.502376 6.646800 0.000000 3.135455 6.782974 2.329839 2.065380 3.878151 1.103139 4.898098 2.499905 2.188695 5.749747 0.000000 3.937825 7.350884 3.465280 2.130302 4.333062 1.113891 5.583591 3.157948 2.135825 6.635486 1.783512 0.000000 6.921183 2.994600 3.658133 4.376810 2.121128 5.680443 1.106380 3.253661 6.814274 2.168587 5.697992 6.149138 0.000000 6.057517 3.802932 2.319109 3.884370 2.068633 4.906067 1.106904 2.500310 6.086288 2.152936 4.606986 5.496489 1.794063 0.000000 3.642317 5.033536 3.249095 1.020715 2.523883 2.147909 3.984890 2.105432 2.779914 4.811842 2.987773 2.617686 4.508923 4.398285 0.000000 4.925644 2.883333 3.252572 2.546067 1.021723 3.997936 2.132898 2.114995 4.788252 2.815537 4.396252 4.592502 2.537419 2.985360 2.296625 0.000000 2.543132 7.198415 4.813569 2.798902 4.961111 2.210780 6.361834 4.120179 1.102451 6.965142 3.124006 2.557318 7.053521 6.588621 2.656970 4.802162 0.000000 2.553650 8.217101 4.760305 3.453715 5.701741 2.182945 6.955557 4.532777 1.101191 7.600828 2.540481 2.456971 7.753509 6.898913 3.809337 5.841794 1.804632 0.000000 5.357308 2.436515 3.645242 4.462155 2.754776 5.525672 2.198624 3.423873 6.162666 1.099288 5.353624 6.438871 3.102632 2.550489 4.735968 3.103389 6.558766 7.073508 0.000000 7.095810 2.434004 4.542078 5.633242 3.454953 6.813540 2.196409 4.420415 7.672303 1.100204 6.625497 7.577806 2.510878 2.534803 5.865396 3.829589 8.036052 8.593501 1.818600 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H10BrClN2O</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="-2.633977"
                                 y3="-1.148304"
                                 z3="0.297411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.892786"
                                 y3="-1.458754"
                                 z3="-0.577365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.366685"
                                 y3="1.953774"
                                 z3="1.177391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.56995"
                                 y3="1.253842"
                                 z3="-0.853085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.721379"
                                 y3="0.925938"
                                 z3="-0.433402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.926696"
                                 y3="1.630541"
                                 z3="-0.46822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.923366"
                                 y3="1.00333"
                                 z3="0.395383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.497049"
                                 y3="1.406678"
                                 z3="0.037589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.97777"
                                 y3="0.553611"
                                 z3="-0.75253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.395276"
                                 y3="-0.361042"
                                 z3="0.89903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.890671"
                                 y3="1.882178"
                                 z3="0.60523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.25552"
                                 y3="2.54719"
                                 z3="-1.008945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.743627"
                                 y3="1.502099"
                                 z3="-0.154596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.660977"
                                 y3="1.628439"
                                 z3="1.270385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.412308"
                                 y3="0.85579"
                                 z3="-1.779672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.776913"
                                 y3="0.36698"
                                 z3="-1.286865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.995096"
                                 y3="0.232943"
                                 z3="-1.807172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.98024"
                                 y3="0.890475"
                                 z3="-0.445614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.600202"
                                 y3="-0.917178"
                                 z3="1.415756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.303111"
                                 y3="-0.286828"
                                 z3="1.516101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C5H10BrClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.42329999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1189231 0.2985574 0.2572066</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= 3486 NPrTT= 16695 LenC2= 3246 LenP2D= 10933.</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= 129 RedAO= T EigKep= 5.38D-03 NBF= 129</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129</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= 126 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</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">-853.948891798757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.779815154413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.169076644344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.062715090885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282899936471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.119237502452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056522411567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.147725675664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028488173212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151267165200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003541489536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151497635787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230470587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151501755023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004119236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151501923007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151501973890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151501977062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151501977411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151501977430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.151501977435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-854.151501977</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.421318874132e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.157431367076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.864515214402e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=36327013.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70273 IEndB=       70273 NGot=   402653184 MDV=   367424607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   367424607 LenY=   367407525</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=   8385 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652851 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=36262850.</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= 8385 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 0 Test12= 5.87D-15 1.59D-09 XBig12= 1.06D+02 4.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 61 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 5.87D-15 1.59D-09 XBig12= 3.45D+01 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 5.87D-15 1.59D-09 XBig12= 1.86D-01 5.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 5.87D-15 1.59D-09 XBig12= 7.13D-05 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.87D-15 1.59D-09 XBig12= 6.53D-09 8.65D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.87D-15 1.59D-09 XBig12= 3.27D-13 9.74D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.87D-15 1.59D-09 XBig12= 9.64D-17 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 281 with 63 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 93.60 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">105.052 -9.154 93.606 3.606 0.320 82.154</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">138.659 -20.327 154.577 1.050 9.903 158.221</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">PT511.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T06:43:22.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-100.69210 -18.72741 -14.02942 -14.02639 -10.02794 -9.96385 -9.96304 -9.95318 -9.94928 -9.17078 -6.99621 -6.98329 -6.98274 -0.95797 -0.85773 -0.84334 -0.77058 -0.75377 -0.69275 -0.66681 -0.59513 -0.56667 -0.54613 -0.52422 -0.46563 -0.44061 -0.42752 -0.41437 -0.40496 -0.39058 -0.37268 -0.36451 -0.35479 -0.34569 -0.33011 -0.32444 -0.26344 -0.25821 -0.24440 -0.24329 -0.22042 -0.21499 -0.21345</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.05776 -0.03593 0.00602 0.01958 0.03609 0.04699 0.06633 0.09243 0.09542 0.10717 0.10767 0.11785 0.12085 0.14557 0.14820 0.15486 0.17293 0.17945 0.18352 0.18840 0.21682 0.24336 0.25451 0.26218 0.27077 0.28549 0.28875 0.29877 0.30937 0.32297 0.33293 0.35663 0.36638 0.37950 0.40870 0.41902 0.43775 0.46323 0.47211 0.49616 0.51071 0.54445 0.56088 0.57493 0.61013 0.64671 0.65610 0.69634 0.71440 0.73100 0.79239 0.80870 0.81945 0.82730 0.85764 0.89415 0.90417 0.94326 0.94877 1.00027 1.01716 1.04116 1.07465 1.08568 1.10540 1.11686 1.15642 1.20167 1.24984 1.38120 1.40587 1.66661 5.89764 5.90809 5.92051 6.16679 8.63571 22.36108 22.46739 22.48184 22.59179 22.59283 31.45772 31.48781 41.54862 217.50616</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br Cl O N N C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.022891 -0.087114 -0.316355 -0.395153 -0.395972 -0.315601 -0.331761 0.345309 -0.643726 -0.548077 0.287096 0.228021 0.241213 0.268597 0.290496 0.296735 0.266564 0.281863 0.284610 0.266145</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Br Cl O N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.022891 -0.087114 -0.316355 -0.104657 -0.099237 0.199516 0.178050 0.345309 -0.095299 0.002678</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.67541014e-01 5.55316577e-01 -1.16796175e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.05051735e+02 -9.15443779e+00 9.36059214e+01 3.60633888e+00 3.20054641e-01 8.21541725e+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">-11.9636 -0.0010 0.0009 0.0021 4.3329 7.6893 14.8225 18.8069 58.7941</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">14.2723 18.3345 58.7741 63.6853 97.8479 135.0183 184.1972 216.9930 272.8021 331.1732 351.0377 394.0745 457.7001 486.3945 539.3169 552.0834 593.9638 685.3160 708.9326 832.6498 839.2538 909.4420 962.1574 981.0565 1013.3458 1035.8505 1105.3276 1144.8575 1165.4748 1201.9682 1216.2811 1230.0471 1241.2750 1277.5980 1298.5761 1354.4400 1369.5266 1438.5072 1440.8228 1442.2085 1465.1844 1470.4750 1513.6935 1634.3347 2929.7315 2995.7682 3043.1347 3054.0885 3065.7965 3075.1435 3127.7455 3154.6812 3542.9603 3554.2061</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">13.7304 5.5458 6.2260 7.1446 3.6489 3.3897 4.5192 3.8667 2.2217 1.9569 1.7895 2.7611 2.9370 2.8286 2.7925 1.4376 4.0617 4.1399 10.2645 1.7881 1.8637 2.1087 2.2153 2.4167 1.5732 1.8044 3.6788 1.4854 1.3492 1.6799 1.2232 1.6455 1.5326 1.1452 1.1777 1.3232 1.3231 1.1221 1.1228 1.1037 1.1887 1.3374 2.3736 5.1636 1.0705 1.0596 1.0592 1.0930 1.0658 1.0890 1.1090 1.1120 1.0774 1.0771</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0016 0.0011 0.0127 0.0171 0.0206 0.0364 0.0903 0.1073 0.0974 0.1265 0.1299 0.2526 0.3625 0.3943 0.4786 0.2582 0.8443 1.1456 3.0395 0.7304 0.7734 1.0276 1.2083 1.3705 0.9518 1.1407 2.6481 1.1471 1.0798 1.4299 1.0661 1.4668 1.3913 1.1013 1.1701 1.4302 1.4622 1.3681 1.3733 1.3525 1.5035 1.7039 3.2044 8.1261 5.4136 5.6029 5.7790 6.0065 5.9021 6.0672 6.3923 6.5202 7.9682 8.0164</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.2133 0.6885 10.8460 12.8548 6.1214 1.8839 4.1050 6.9836 1.9533 24.8743 9.3911 6.9020 8.6697 9.2926 89.1216 175.2393 36.6046 10.9533 16.1477 16.0812 2.4035 8.9532 21.2619 11.9099 1.8495 1.4209 11.0092 4.8793 3.7921 7.5959 49.1644 33.8047 244.4988 43.3328 44.0658 7.9239 2.3035 19.4828 31.4506 16.3956 6.3797 45.5184 529.1144 179.2433 57.2469 47.9317 29.3222 6.4053 20.0356 2.0613 12.4366 15.0877 18.6278 14.6507</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">35 17 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.28 0.00 0.01 -0.32 -0.10 0.03 -0.12 -0.06 0.04 -0.05 0.19 -0.09 -0.06 0.13 -0.04 -0.07 0.07 -0.06 -0.11 -0.02 0.04 -0.08 0.08 -0.02 0.03 -0.05 0.00 -0.29 -0.09 0.03 -0.07 0.09 -0.07 -0.18 0.02 -0.08 -0.02 -0.09 0.11 -0.10 -0.03 0.05 -0.01 0.31 -0.13 -0.05 0.19 -0.08 0.01 -0.07 0.01 0.00 -0.16 0.05 -0.38 -0.02 -0.03 -0.32 -0.21 0.09 0.01 0.07 0.08 0.11 0.09 -0.11 -0.15 -0.12 0.02 0.02 -0.01 -0.10 -0.02 -0.05 0.08 -0.01 -0.01 -0.20 -0.09 -0.11 0.19 -0.06 -0.06 0.00 0.03 -0.06 -0.14 -0.05 -0.16 0.02 -0.06 0.09 -0.23 0.00 -0.07 -0.31 -0.07 0.02 0.33 -0.19 -0.25 0.26 0.09 0.01 -0.10 0.06 0.04 0.03 0.09 -0.18 -0.10 0.00 -0.05 -0.23 -0.06 -0.28 -0.13 -0.10 -0.20 0.09 0.08 0.01 -0.04 0.11 -0.03 -0.01 -0.02 0.30 -0.11 -0.12 0.00 0.04 -0.16 -0.25 0.11 -0.09 0.07 0.05 -0.12 -0.13 0.04 -0.09 0.04 0.00 -0.12 0.07 0.12 0.03 -0.08 0.01 -0.07 0.12 0.04 -0.09 0.05 0.01 -0.19 -0.06 0.00 -0.13 -0.14 0.04 -0.18 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000028338 0.000039671 0.000156426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000093162 0.000125799 0.000023847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000032791 0.000058392 0.000043469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011881 0.000011326 -0.000002765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000014124 -0.000017693 -0.000024781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004699 0.000020878 0.000054462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000047321 -0.000074600 -0.000053863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000042836 -0.000024007 0.000025759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000052611 0.000075552 0.000019949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000028063 -0.000000104 -0.000028056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000574 -0.000010418 0.000001196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000025032 -0.000014775 -0.000001527</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.471121"
                        y3="2.015008"
                        z3="-0.498196"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.148781"
                        y3="-1.851134"
                        z3="0.584812"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.199788"
                        y3="-0.33549"
                        z3="-0.587454"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.143149"
                        y3="-0.206982"
                        z3="-0.7547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.441633"
                        y3="-0.854695"
                        z3="-0.022625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.503034"
                        y3="-0.631782"
                        z3="-0.426212"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.038189"
                        y3="-0.856426"
                        z3="-0.198632"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.392152"
                        y3="0.228365"
                        z3="0.495892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.25286"
                        y3="0.374618"
                        z3="0.447167"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.153649"
                        y3="-1.553573"
                        z3="0.780836"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.010193"
                        y3="-1.441713"
                        z3="-0.779528"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.081983"
                        y3="-0.830009"
                        z3="-1.34795"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.407822"
                        y3="-1.580852"
                        z3="0.135426"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.245914"
                        y3="0.431663"
                        z3="-1.259174"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.038146"
                        y3="0.671481"
                        z3="-1.265773"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.648918"
                        y3="0.981061"
                        z3="-0.267599"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.310841"
                        y3="-0.217736"
                        z3="0.907748"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.696155"
                        y3="0.639206"
                        z3="1.357391"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.275692"
                        y3="0.043551"
                        z3="0.680956"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.42329999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H10BrClN2O/c6-1-3-8-5(10)9-4-2-7/h8-9H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/CRV:5.3,10.1/rA:20BrClO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
