<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.23814"
                        y3="0.27528"
                        z3="-2.23992"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4212"
                        y3="0.7267"
                        z3="1.38831"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.07862"
                        y3="1.09598"
                        z3="-0.7411"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.02545"
                        y3="-0.27018"
                        z3="-0.32315"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24809"
                        y3="0.05249"
                        z3="0.49219"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.41209"
                        y3="-1.75617"
                        z3="-0.33256"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.45823"
                        y3="-0.75267"
                        z3="0.01679"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56487"
                        y3="1.55018"
                        z3="0.49472"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21414"
                        y3="0.5562"
                        z3="0.19665"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.66182"
                        y3="-2.31102"
                        z3="1.06702"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.01024"
                        y3="-0.24687"
                        z3="1.55317"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.38721"
                        y3="-2.34773"
                        z3="-0.82913"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.31947"
                        y3="-1.90649"
                        z3="-0.95534"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7695"
                        y3="-0.47156"
                        z3="-0.99739"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.26321"
                        y3="-1.83063"
                        z3="0.01501"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.32051"
                        y3="-0.57963"
                        z3="0.67213"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.42013"
                        y3="1.76412"
                        z3="1.14714"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.72375"
                        y3="2.14483"
                        z3="0.8743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.82229"
                        y3="1.93004"
                        z3="-0.50066"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.12505"
                        y3="-3.3032"
                        z3="1.01912"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.33302"
                        y3="-1.66429"
                        z3="1.65424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.26655"
                        y3="-2.40944"
                        z3="1.64215"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.02849"
                        y3="0.97292"
                        z3="-1.73884"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.86947"
                        y3="1.63285"
                        z3="-0.40784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C7H14BrNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.9849999999999</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/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,5,9,4,1,3,2/E:(2,3)/CRV:6.3,10.1/rA:24BrO1NCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s4;s6;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s3;s3;/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-16732.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=000216287.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 9 9 23 24 5 6 9 7 8 11 10 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.0102 1.2215 1.3849 1.0065 1.0123 1.5462 1.5355 1.5382 1.5293 1.5308 1.1278 1.5261 1.1115 1.1108 1.0975 1.0955 1.0968 1.0968 1.0978 1.0961 1.096 1.1016 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">9 9 23 1 1 1 5 5 6 4 4 4 7 7 8 4 4 4 10 10 12 5 5 5 14 14 15 5 5 5 17 17 18 2 2 3 6 6 6 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">23 24 24 5 6 9 6 9 9 7 8 11 8 11 11 10 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">126.3297 118.1283 115.4733 109.7658 106.8442 106.1271 114.367 110.2546 109.1107 112.208 112.0539 105.4847 110.6011 108.638 107.5646 112.7951 109.6773 109.8831 109.5052 109.3483 105.3632 112.1383 112.1924 110.6899 107.5197 106.7837 107.2287 110.6828 111.8369 112.7161 106.6263 106.8264 107.832 120.0237 122.3891 117.5775 110.9901 112.0311 112.0312 107.2909 107.4271 106.7954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">23 23 24 24 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">2 4 2 4 7 8 11 7 8 11 7 8 11 10 12 13 10 12 13 10 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">176.386 -2.5072 -0.4503 -179.3435 63.7666 -61.3645 -178.1147 -56.285 178.5839 61.8336 -179.6681 55.2008 -61.5494 179.3523 -58.3086 57.066 -58.9784 63.3607 178.7353 65.0185 -172.6424 -57.2678 160.7396 -20.3953 41.928 -139.2069 -84.4623 94.4028 -66.448 54.6804 174.4161 59.4774 -179.3942 -59.6585 177.3186 -61.553 58.1827 -175.1936 -56.4584 65.2367 58.7945 177.5298 -60.7751 -59.7019 59.0334 -179.2715 -168.6761 -48.7635 71.2378 68.8882 -171.1992 -51.1978 -46.0899 73.8227 -166.176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3828 NPrTT= 18573 LenC2= 3761 LenP2D= 13395.</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= 3.23D-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 9 out of a maximum of 130</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="66">0.00231 0.00309 0.00361 0.00395 0.00675 0.01077 0.01869 0.01934 0.03076 0.03556 0.03835 0.04316 0.04867 0.05050 0.05203 0.05362 0.05440 0.05457 0.05681 0.05701 0.05752 0.07580 0.08545 0.08951 0.12202 0.12509 0.13955 0.15729 0.15975 0.16000 0.16000 0.16001 0.16002 0.16021 0.16053 0.16061 0.16086 0.17672 0.18127 0.19937 0.20708 0.23902 0.24397 0.27317 0.28473 0.29362 0.29402 0.29503 0.30612 0.32007 0.32496 0.33147 0.33709 0.33731 0.33960 0.34014 0.34039 0.34099 0.34143 0.34183 0.34282 0.37162 0.45345 0.46339 0.47336 0.86318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49869284D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101809 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000059 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">4.00612 2.40255 2.59423 1.92885 1.92736 2.93845 2.94732 2.94034 2.91816 2.92327 2.09792 2.92822 2.08623 2.08987 2.08778 2.08664 2.08820 2.08817 2.08634 2.08716 2.08814 2.08305 2.08680 2.11663 2.06159 2.10225 1.88600 1.81236 1.91872 2.00789 1.92986 1.90457 1.98511 1.97681 1.79522 1.93596 1.89591 1.86370 1.99315 1.88862 1.88952 1.91497 1.91225 1.86052 1.93738 1.96634 1.90896 1.88929 1.88245 1.87662 1.91275 1.94815 1.94016 1.87807 1.88589 1.89672 2.13524 2.06398 2.08172 1.90462 1.94915 1.94905 1.89604 1.88029 1.88274 -3.06765 0.14717 -0.00483 -3.07320 1.14255 -1.08896 -3.09375 -0.87283 -3.10434 1.17405 -3.03996 1.01172 -0.99308 -3.04958 -0.91158 1.09845 -0.99229 1.14571 -3.12744 1.18810 -2.95709 -0.94705 2.87465 -0.33717 0.79365 -2.41818 -1.43157 1.63979 -1.12442 0.99769 3.08367 1.12798 -3.03310 -0.94712 -3.11196 -0.98986 1.09613 -3.00135 -0.92256 1.19833 1.02501 3.10380 -1.05849 -1.03788 1.04091 -3.12138 -3.05814 -0.96166 1.14821 1.10150 -3.08521 -0.97533 -0.93546 1.16102 -3.01229</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">-0.00004 0.00007 -0.00013 -0.00002 0.00009 0.00002 -0.00007 0.00008 0.00003 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00002 0.00005 0.00003 0.00002 0.00001 0.00003 0.00002 0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00002 0.00007 -0.00008 0.00004 0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00003 0.00006 -0.00009 -0.00005 0.00003 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">-0.00016 0.00005 -0.00010 0.00000 0.00000 -0.00007 -0.00002 -0.00007 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00014 0.00003 0.00011 0.00005 0.00000 -0.00007 -0.00004 -0.00003 0.00008 -0.00001 -0.00006 -0.00007 0.00003 0.00004 0.00007 -0.00004 -0.00005 -0.00002 -0.00001 0.00007 0.00006 -0.00002 -0.00001 -0.00004 0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00009 0.00001 -0.00008 -0.00006 -0.00002 -0.00005 0.00005 0.00003 0.00004 0.00031 0.00002 0.00022 -0.00007 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00004 -0.00006 0.00084 0.00076 0.00079 0.00088 0.00080 0.00083 0.00088 0.00080 0.00083 -0.00031 -0.00003 -0.00032 -0.00004 -0.00031 -0.00003 -0.00015 -0.00015 -0.00017 -0.00021 -0.00021 -0.00023 -0.00008 -0.00008 -0.00010 -0.00011 -0.00009 -0.00010 -0.00007 -0.00005 -0.00007 -0.00018 -0.00016 -0.00018 0.00017 0.00019 0.00019 0.00027 0.00029 0.00030 0.00017 0.00019 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">-0.00013 0.00006 -0.00016 -0.00003 0.00022 0.00010 -0.00025 0.00040 0.00013 -0.00008 -0.00012 -0.00013 0.00004 -0.00007 0.00005 0.00007 0.00015 0.00012 0.00007 0.00005 0.00009 0.00008 0.00013 0.00030 -0.00030 0.00006 -0.00020 -0.00027 0.00009 0.00051 -0.00032 0.00018 0.00023 -0.00021 -0.00008 -0.00010 0.00002 0.00016 -0.00002 0.00016 -0.00003 -0.00008 -0.00009 0.00008 -0.00001 -0.00009 -0.00006 0.00013 0.00008 -0.00005 -0.00001 -0.00002 -0.00024 0.00010 0.00022 -0.00005 0.00005 0.00020 -0.00029 -0.00022 0.00020 -0.00018 0.00009 0.00019 -0.00008 -0.00071 -0.00011 0.00016 0.00077 0.00037 0.00049 0.00045 0.00054 0.00066 0.00062 0.00017 0.00029 0.00025 -0.00043 -0.00044 -0.00028 -0.00058 -0.00059 -0.00043 -0.00049 -0.00049 -0.00033 -0.00037 -0.00096 0.00001 -0.00058 -0.00054 -0.00113 0.00127 0.00137 0.00121 0.00109 0.00119 0.00102 0.00124 0.00133 0.00117 0.00112 0.00123 0.00099 0.00107 0.00118 0.00094 0.00100 0.00111 0.00088 0.00085 0.00095 0.00087 0.00072 0.00082 0.00074 0.00073 0.00083 0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">-0.00029 0.00012 -0.00026 -0.00003 0.00022 0.00003 -0.00028 0.00032 0.00013 -0.00009 -0.00010 -0.00018 0.00006 -0.00007 0.00005 0.00006 0.00015 0.00011 0.00008 0.00005 0.00010 0.00008 0.00014 0.00016 -0.00028 0.00017 -0.00015 -0.00027 0.00003 0.00047 -0.00035 0.00026 0.00022 -0.00027 -0.00016 -0.00007 0.00007 0.00023 -0.00007 0.00010 -0.00005 -0.00009 -0.00001 0.00013 -0.00002 -0.00010 -0.00010 0.00014 0.00013 -0.00004 -0.00004 -0.00004 -0.00027 0.00014 0.00025 -0.00003 0.00014 0.00021 -0.00037 -0.00027 0.00018 -0.00023 0.00015 0.00022 -0.00003 -0.00041 -0.00009 0.00038 0.00070 0.00038 0.00052 0.00046 0.00054 0.00068 0.00063 0.00011 0.00025 0.00020 0.00041 0.00033 0.00051 0.00030 0.00022 0.00040 0.00040 0.00031 0.00050 -0.00069 -0.00099 -0.00030 -0.00061 -0.00085 -0.00116 0.00113 0.00122 0.00104 0.00088 0.00098 0.00080 0.00116 0.00125 0.00107 0.00101 0.00114 0.00089 0.00100 0.00113 0.00088 0.00082 0.00095 0.00070 0.00102 0.00114 0.00106 0.00100 0.00112 0.00104 0.00090 0.00102 0.00094</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">4.00583 2.40266 2.59397 1.92882 1.92759 2.93848 2.94704 2.94067 2.91829 2.92318 2.09782 2.92804 2.08629 2.08979 2.08783 2.08671 2.08835 2.08829 2.08642 2.08722 2.08824 2.08313 2.08694 2.11679 2.06131 2.10243 1.88585 1.81209 1.91875 2.00836 1.92951 1.90483 1.98533 1.97654 1.79506 1.93589 1.89598 1.86393 1.99308 1.88872 1.88948 1.91489 1.91223 1.86065 1.93736 1.96624 1.90886 1.88943 1.88258 1.87658 1.91272 1.94812 1.93990 1.87821 1.88614 1.89669 2.13538 2.06419 2.08135 1.90435 1.94933 1.94882 1.89619 1.88052 1.88270 -3.06805 0.14709 -0.00445 -3.07250 1.14293 -1.08844 -3.09329 -0.87229 -3.10366 1.17468 -3.03985 1.01197 -0.99288 -3.04917 -0.91126 1.09896 -0.99199 1.14592 -3.12705 1.18850 -2.95677 -0.94656 2.87397 -0.33817 0.79335 -2.41879 -1.43242 1.63863 -1.12329 0.99891 3.08472 1.12886 -3.03213 -0.94632 -3.11080 -0.98860 1.09720 -3.00034 -0.92142 1.19922 1.02601 3.10493 -1.05762 -1.03706 1.04186 -3.12068 -3.05712 -0.96053 1.14927 1.10249 -3.08409 -0.97429 -0.93456 1.16204 -3.01135</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">0.000126 0.000031 0.004308 0.001018</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">-3.497216e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 9 9 23 24 5 6 9 7 8 11 10 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.1199 1.2714 1.3728 1.0207 1.0199 1.555 1.5597 1.556 1.5442 1.5469 1.1102 1.5495 1.104 1.1059 1.1048 1.1042 1.105 1.105 1.104 1.1045 1.105 1.1023 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">9 9 23 1 1 1 5 5 6 4 4 4 7 7 8 4 4 4 10 10 12 5 5 5 14 14 15 5 5 5 17 17 18 2 2 3 6 6 6 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">23 24 24 5 6 9 6 9 9 7 8 11 8 11 11 10 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">121.274 118.1203 120.4503 108.0599 103.8406 109.9344 115.0437 110.5731 109.1238 113.7384 113.2628 102.8584 110.9222 108.6277 106.7822 114.1988 108.2099 108.2618 109.7199 109.5637 106.5997 111.0038 112.6629 109.3755 108.2483 107.8563 107.5224 109.5926 111.6209 111.1632 107.6055 108.0534 108.6743 122.3402 118.2574 119.2738 109.1267 111.6779 111.6722 108.635 107.7328 107.8729</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">23 23 24 24 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">2 4 2 4 7 8 11 7 8 11 7 8 11 10 12 13 10 12 13 10 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-175.7632 8.4323 -0.2767 -176.0811 65.4635 -62.3928 -177.2589 -50.0093 -177.8656 67.2682 -174.1766 57.9671 -56.8991 -174.7281 -52.23 62.9366 -56.854 65.6441 -179.1894 68.0731 -169.4288 -54.2622 164.7056 -19.3185 45.4727 -138.5514 -82.023 93.9529 -64.4243 57.1632 176.6814 64.6284 -173.784 -54.2659 -178.3021 -56.7146 62.8036 -171.9648 -52.859 68.6594 58.7287 177.8345 -60.6471 -59.4662 59.6396 -178.8421 -175.2186 -55.0992 65.7878 63.111 -176.7696 -55.8826 -53.5978 66.5216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.23814"
                                 y3="0.275283"
                                 z3="-2.239925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.421198"
                                 y3="0.726702"
                                 z3="1.388311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.078622"
                                 y3="1.095984"
                                 z3="-0.741099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.025446"
                                 y3="-0.270177"
                                 z3="-0.323154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.248088"
                                 y3="0.052488"
                                 z3="0.492186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.41209"
                                 y3="-1.756168"
                                 z3="-0.332559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.45823"
                                 y3="-0.752672"
                                 z3="0.016791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.564871"
                                 y3="1.550178"
                                 z3="0.49472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.214139"
                                 y3="0.5562"
                                 z3="0.196646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.66182"
                                 y3="-2.311019"
                                 z3="1.067015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.010236"
                                 y3="-0.246869"
                                 z3="1.55317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.387209"
                                 y3="-2.347729"
                                 z3="-0.82913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.319472"
                                 y3="-1.90649"
                                 z3="-0.955339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.769504"
                                 y3="-0.471562"
                                 z3="-0.997393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.263213"
                                 y3="-1.830634"
                                 z3="0.015007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.320509"
                                 y3="-0.579627"
                                 z3="0.672129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.420127"
                                 y3="1.764117"
                                 z3="1.147143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.723747"
                                 y3="2.144828"
                                 z3="0.874304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.822294"
                                 y3="1.930037"
                                 z3="-0.500658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.125046"
                                 y3="-3.3032"
                                 z3="1.019122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.333022"
                                 y3="-1.664291"
                                 z3="1.654238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.266547"
                                 y3="-2.409444"
                                 z3="1.642148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.028489"
                                 y3="0.972916"
                                 z3="-1.738837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.869471"
                                 y3="1.632847"
                                 z3="-0.407837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H14BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.9849999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,5,9,4,1,3,2/E:(2,3)/CRV:6.3,10.1/rA:24BrO1NCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s4;s6;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.015131 0.000000 2.878787 2.258974 0.000000 2.010228 2.423015 2.501321 0.000000 2.921312 2.895288 3.698226 1.546215 0.000000 2.861405 3.185017 3.328514 1.535497 2.589910 0.000000 3.328402 4.372594 4.957313 2.552844 1.529290 3.060684 0.000000 3.296036 3.223853 3.874091 2.551807 1.530828 3.940138 2.515875 0.000000 2.850422 1.221479 1.384942 1.538207 2.530540 2.504074 3.902792 2.966435 0.000000 4.293569 3.147640 4.109048 2.550015 3.092627 1.526117 3.642270 4.493831 3.046891 0.000000 3.905937 2.624289 4.075287 2.143309 1.127774 2.803028 2.170941 2.158081 2.726338 2.700525 0.000000 2.982072 4.199941 4.236417 2.177732 2.871938 1.111488 2.747529 4.281722 3.471215 2.167297 3.236839 0.000000 2.972617 3.526577 3.104361 2.179835 3.539108 1.110763 4.067845 4.729763 2.720847 2.164732 3.804537 1.767309 0.000000 2.917099 4.968843 5.101687 2.882169 2.192756 3.494962 1.097490 2.786570 4.283858 4.406741 3.106587 3.037045 4.333649 0.000000 3.690600 4.690503 5.290399 2.790580 2.191878 2.698813 1.095462 3.485354 4.221605 3.145363 2.538545 2.121166 3.712541 1.768717 0.000000 4.325729 4.970231 5.827135 3.504535 2.174138 4.040537 1.096785 2.765829 4.698853 4.360344 2.494859 3.739547 5.092999 1.761417 1.764852 0.000000 4.295337 3.986248 4.924490 3.504419 2.175389 4.754301 2.759234 1.096763 3.945934 5.109946 2.489320 4.994566 5.646095 3.117589 3.772080 2.555281 0.000000 3.664619 2.622227 3.400422 2.797757 2.190624 4.238445 3.484145 1.097808 2.595835 4.670279 2.502629 4.816432 4.892394 3.812331 4.348867 3.769178 1.759854 0.000000 2.876248 3.941632 3.996324 2.878644 2.200146 4.313796 2.805191 1.096055 3.404936 5.158971 3.101059 4.524008 4.979595 2.628998 3.821383 3.149364 1.760733 1.772981 0.000000 5.028440 4.057600 4.833271 3.494289 4.143678 2.174547 4.511067 5.573682 3.947071 1.096036 3.766404 2.572134 2.426334 5.220347 3.828446 5.225056 6.185656 5.754999 6.195427 0.000000 4.625473 2.407351 3.729970 2.750161 3.310562 2.191785 4.229169 4.480522 2.658813 1.101635 2.740467 3.097321 2.620827 5.028366 3.955712 4.878154 5.108547 4.398634 5.245835 1.769929 0.000000 4.720070 3.570480 4.844348 2.919612 2.889108 2.187872 3.192202 4.322134 3.616207 1.096508 2.288607 2.474992 3.084697 4.121572 2.639940 3.689966 4.722452 4.641122 5.083607 1.767340 1.764659 0.000000 2.423920 3.195071 1.006549 2.749840 4.069473 3.469620 5.117669 4.270157 2.140774 4.530433 4.643171 4.205930 3.067173 5.065273 5.417986 6.069178 5.361442 3.971988 4.156645 5.167951 4.353331 5.304584 0.000000 3.854448 2.478859 1.012288 3.423032 4.501318 4.186862 5.852812 4.526017 2.065113 4.754260 4.736138 5.160275 3.902456 6.047657 6.206363 6.661623 5.514983 3.849315 4.702084 5.426213 4.181381 5.511548 1.707138 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0300072 0.8458091 0.7267040</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.91250 -9.88422 -9.88207 -9.87524 -0.98235 -0.83469 -0.78677 -0.71599 -0.70297 -0.63500 -0.61710 -0.56437 -0.55255 -0.50941 -0.47209 -0.44462 -0.42324 -0.41823 -0.39119 -0.37665 -0.36400 -0.35107 -0.34647 -0.33535 -0.32994 -0.31888 -0.31157 -0.29844 -0.29291 -0.28264 -0.25813 -0.24900 -0.23126 -0.21153</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.05657 -0.02050 0.02341 0.03809 0.04532 0.07582 0.09190 0.10587 0.11728 0.12417 0.12850 0.13997 0.14381 0.15039 0.15997 0.16568 0.16925 0.17166 0.17470 0.19117 0.19639 0.21617 0.21860 0.22106 0.22932 0.26445 0.27610 0.28090 0.29120 0.29954 0.31478 0.33079 0.33282 0.34582 0.35580 0.38348 0.39390 0.40531 0.41709 0.43109 0.43557 0.45647 0.46418 0.47077 0.48647 0.49042 0.50977 0.54545 0.55367 0.55747 0.58287 0.61898 0.67028 0.72973 0.77433 0.80164 0.82262 0.87968 0.89149 0.93786 0.95185 0.97687 1.00009 1.01288 1.02719 1.06202 1.07191 1.09824 1.12153 1.13499 1.14945 1.15906 1.17690 1.20046 1.21752 1.28476 1.32699 1.37166 1.44380 1.74084 7.73724 22.40660 22.54821 22.57721 22.62540 22.66281 22.66914 22.67827 31.46808 41.57418</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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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">-18.74318 -14.01707 -10.01313 -9.97247 -9.91647 -9.91250 -9.88422 -9.88207 -9.87524 -0.98235 -0.83469 -0.78677 -0.71599 -0.70297 -0.63500 -0.61710 -0.56437 -0.55255 -0.50941 -0.47209 -0.44462 -0.42324 -0.41823 -0.39119 -0.37665 -0.36400 -0.35107 -0.34647 -0.33535 -0.32994 -0.31888 -0.31157 -0.29844 -0.29291 -0.28264 -0.25813 -0.24900 -0.23126 -0.21153 -0.05657 -0.02050 0.02341 0.03809 0.04532 0.07582 0.09190 0.10587 0.11728 0.12417 0.12850 0.13997 0.14381 0.15039 0.15997 0.16568 0.16925 0.17166 0.17470 0.19117 0.19639 0.21617 0.21860 0.22106 0.22932 0.26445 0.27610 0.28090 0.29120 0.29954 0.31478 0.33079 0.33282 0.34582 0.35580 0.38348 0.39390 0.40531 0.41709 0.43109 0.43557 0.45647 0.46418 0.47077 0.48647 0.49042 0.50977 0.54545 0.55367 0.55747 0.58287 0.61898 0.67028 0.72973 0.77433 0.80164 0.82262 0.87968 0.89149 0.93786 0.95185 0.97687 1.00009 1.01288 1.02719 1.06202 1.07191 1.09824 1.12153 1.13499 1.14945 1.15906 1.17690 1.20046 1.21752 1.28476 1.32699 1.37166 1.44380 1.74084 7.73724 22.40660 22.54821 22.57721 22.62540 22.66281 22.66914 22.67827 31.46808 41.57418</array>
                     <matrix cols="129"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  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>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="129">1.21265 0.76775 1.34423 1.33502 0.98760 0.53705 0.51867 0.22688 0.03925 0.03945 0.02077 1.13243 0.85924 0.96905 0.84167 1.23067 1.10697 1.07762 0.41427 0.38608 0.20950 1.15913 0.83124 0.82696 0.72715 1.03589 1.10904 1.00238 0.32010 0.44094 0.17307 1.17462 0.81374 0.73235 0.70526 0.89698 0.89803 0.69983 0.12998 0.10639 0.10635 1.17432 0.81415 0.72406 0.55780 0.84335 0.88210 0.89161 0.03593 -0.00357 0.13752 1.17428 0.81415 0.72487 0.62320 0.93145 0.83558 0.89725 0.20858 0.04921 0.10619 1.17420 0.81427 0.72341 0.70216 0.88712 0.91241 0.92735 0.16812 0.19823 0.21658 1.17420 0.81426 0.72246 0.71033 0.93032 0.86528 0.93257 0.22694 0.13173 0.21607 1.17452 0.81395 0.79108 0.20583 0.84912 0.78440 0.86102 0.11753 0.13757 0.00522 1.17419 0.81436 0.72316 0.69478 0.93207 0.92582 0.87197 0.22727 0.22470 0.13121 0.50343 0.24351 0.51007 0.24773 0.51121 0.25483 0.51134 0.24974 0.51720 0.25772 0.51349 0.26311 0.51409 0.26844 0.51356 0.23504 0.51171 0.26057 0.51341 0.26547 0.50799 0.22390 0.51516 0.26247 0.49028 0.18592 0.49386 0.17867</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4305 -0.7598 -1.1296</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4278</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.0379 -69.0307 -77.2378</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0678 -7.4542 -3.1119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7309 1.7381 -6.4690 2.0678 -7.4542 -3.1119</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.1914 12.8192 53.4483 12.3148 17.2778 10.1125 2.8771 5.9988 18.6508 -6.7298</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-816.7692 -696.5217 -747.9914 27.8984 -43.7199 -4.3350 51.7126 -33.0553 30.3436 -240.6019 -266.1605 -246.3587 3.0422 -9.2041 -4.6503</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.296081"
                                 y3="0.227128"
                                 z3="-2.365044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.43062"
                                 y3="0.659907"
                                 z3="1.463893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.146842"
                                 y3="1.134513"
                                 z3="-0.687873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.055365"
                                 y3="-0.240388"
                                 z3="-0.327376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.234248"
                                 y3="0.095852"
                                 z3="0.473717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.441908"
                                 y3="-1.751173"
                                 z3="-0.352506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.44571"
                                 y3="-0.785899"
                                 z3="0.100224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.608075"
                                 y3="1.596238"
                                 z3="0.428072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.261328"
                                 y3="0.585529"
                                 z3="0.206039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.62868"
                                 y3="-2.38243"
                                 z3="1.050249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.940774"
                                 y3="-0.129673"
                                 z3="1.520373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.34098"
                                 y3="-2.298427"
                                 z3="-0.906029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.375604"
                                 y3="-1.860348"
                                 z3="-0.935026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.752401"
                                 y3="-0.614366"
                                 z3="-0.947207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.243308"
                                 y3="-1.863708"
                                 z3="0.229157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.301201"
                                 y3="-0.527932"
                                 z3="0.750355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.440933"
                                 y3="1.792043"
                                 z3="1.127402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.760647"
                                 y3="2.235999"
                                 z3="0.730535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.933468"
                                 y3="1.895488"
                                 z3="-0.584077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.982937"
                                 y3="-3.422725"
                                 z3="0.934886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.363968"
                                 y3="-1.824757"
                                 z3="1.653094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.320267"
                                 y3="-2.410868"
                                 z3="1.614284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.963112"
                                 y3="1.121181"
                                 z3="-1.691815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.963829"
                                 y3="1.620517"
                                 z3="-0.318329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H14BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.9849999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,5,9,4,1,3,2/E:(2,3)/CRV:6.3,10.1/rA:24BrO1NCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s4;s6;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.222506 0.000000 3.099052 2.316964 0.000000 2.119948 2.431152 2.528752 0.000000 2.992650 2.898297 3.722886 1.554963 0.000000 2.916953 3.176502 3.368450 1.559653 2.627479 0.000000 3.424131 4.356131 5.039902 2.595342 1.544222 3.078158 0.000000 3.375987 3.344145 3.944354 2.590546 1.546928 4.002111 2.546309 0.000000 3.027283 1.271373 1.372807 1.555961 2.557212 2.538424 3.954003 3.050296 0.000000 4.396500 3.173330 4.206516 2.610534 3.153534 1.549546 3.592122 4.606515 3.149875 0.000000 3.954669 2.500027 4.000986 2.102077 1.110171 2.837032 2.170781 2.148763 2.662375 2.785519 0.000000 2.917048 4.184117 4.245224 2.174271 2.904170 1.103987 2.780320 4.307409 3.481564 2.185023 3.309181 0.000000 3.032662 3.479874 3.102432 2.176359 3.552831 1.105910 4.102271 4.765329 2.701370 2.184441 3.793393 1.771839 0.000000 2.958359 4.993480 5.208495 2.899587 2.197322 3.442326 1.104805 2.843878 4.345082 4.306692 3.099334 2.941549 4.311966 0.000000 3.859168 4.625036 5.394784 2.868588 2.217631 2.749797 1.104203 3.523396 4.275719 3.031762 2.524027 2.257540 3.801560 1.789935 0.000000 4.393925 4.930540 5.874811 3.537050 2.176679 4.089436 1.105026 2.735442 4.727869 4.355809 2.514589 3.826379 5.146683 1.786161 1.781876 0.000000 4.387087 4.047700 4.977474 3.532515 2.181847 4.801591 2.775050 1.105013 4.001414 5.182152 2.469392 5.027583 5.670937 3.192463 3.769671 2.502901 0.000000 3.719407 2.797058 3.417403 2.813813 2.206917 4.303099 3.516901 1.104044 2.662241 4.833460 2.500539 4.838955 4.910980 3.860891 4.388310 3.754214 1.782684 0.000000 2.938759 4.127703 4.151962 2.929731 2.201483 4.358231 2.814337 1.104480 3.542174 5.247496 3.084709 4.497621 5.017911 2.664935 3.858615 3.086157 1.788123 1.794341 0.000000 5.083981 4.141033 4.975584 3.546965 4.184373 2.178114 4.405126 5.670996 4.083481 1.104998 3.858452 2.530963 2.468153 5.038046 3.652020 5.173753 6.241294 5.924779 6.252684 0.000000 4.807435 2.492748 3.853608 2.853932 3.439535 2.208629 4.243145 4.694351 2.813180 1.102302 2.864046 3.111322 2.588391 5.017082 3.878345 4.925495 5.275876 4.674917 5.451444 1.792906 0.000000 4.774376 3.538061 4.894515 2.936345 2.901707 2.210062 3.074152 4.372922 3.669194 1.104285 2.365945 2.522906 3.110954 3.962819 2.432293 3.630123 4.732730 4.750613 5.097049 1.784315 1.783726 0.000000 2.521214 3.233391 1.020703 2.712022 3.995490 3.515427 5.126994 4.180069 2.093149 4.644881 4.507255 4.197620 3.131679 5.079629 5.503969 6.032973 5.271968 3.811753 4.124315 5.339231 4.497326 5.349718 0.000000 4.093602 2.539649 1.019916 3.452855 4.536054 4.210647 5.935413 4.632495 2.060260 4.832133 4.657243 5.159968 3.875460 6.169722 6.289185 6.708839 5.597411 3.917991 4.912204 5.561364 4.279717 5.547282 1.771224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0026625 0.7872953 0.6861668</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= 128 128 128 129 129 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3828 NPrTT= 18573 LenC2= 3756 LenP2D= 13328.</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= 3.48D-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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24.</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">-417.670114624225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.516809493288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153305130937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.798628396256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281818902968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.764131009046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034497387210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.948865179427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184734170381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.971777584444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022912405017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974580884426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002803299982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974825300764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244416338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974835647613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010346849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974837273883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001626270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974837336095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974837342680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974837343174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974837343207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.974837343209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-417.974837343</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.074384132965e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.091958764694e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.047225690121e+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=36326809.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70069 IEndB=       70069 NGot=   939524096 MDV=   904295723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   904295723 LenY=   904278641</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">1.69371623e-01 -2.98934895e-01 -4.44414851e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014772660 -0.001742425 -0.025565546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005132233 0.005452753 0.067615279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010077952 0.000926558 0.004877784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003821942 0.001330934 0.008652122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465598 -0.000971975 0.008044734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523236 -0.012551642 -0.011118795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004944804 -0.004228056 0.000522707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000454632 0.007724814 0.004740140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005682822 0.004088044 -0.059824483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003985586 -0.001333584 0.011145723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264929 0.003283004 -0.011171319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515841 0.003515018 0.000818446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001875514 0.002942087 0.001329427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515845 0.002298684 -0.004631433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028776 -0.006120056 0.000634188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003229266 0.001534732 0.004621002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004660434 -0.000713343 0.004030253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003443173 0.001689734 0.001543890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000915444 -0.000584515 -0.006006016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381774 -0.005514139 -0.002119394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001009119 0.000661476 0.000024759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004944758 -0.001007962 0.002419049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007647263 -0.003104884 -0.009073195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005057005 0.002424742 0.008490680</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067615279</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012161373</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">-417.987260955904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987337930686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076974782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987329572656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008358030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987338740774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009168118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987339119053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000378279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987339135526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987339136171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987339136191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987339136191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987339136185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-417.987339136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.069420061617e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.074667383849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.963831142669e+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=36326809.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70069 IEndB=       70069 NGot=   939524096 MDV=   904295723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   904295723 LenY=   904278641</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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.746188 -14.031386 -10.019090 -9.982310 -9.917742 -9.914673 -9.888614 -9.886271 -9.881148 -0.958898 -0.839448 -0.773787 -0.709999 -0.697766 -0.634810 -0.615070 -0.564124 -0.553015 -0.512031 -0.476604 -0.443697 -0.417401 -0.414701 -0.383916 -0.377019 -0.358155 -0.350461 -0.343770 -0.336931 -0.329409 -0.315204 -0.312392 -0.299343 -0.291277 -0.281657 -0.256101 -0.247705 -0.237100 -0.212416 -0.075957 -0.032806 0.024115 0.038532 0.044630 0.068979 0.086481 0.103788 0.116339 0.118182 0.126839 0.130742 0.139027 0.149630 0.156488 0.159760 0.165138 0.168695 0.174265 0.182397 0.187068 0.208856 0.210518 0.214084 0.224964 0.261074 0.272986 0.275342 0.288320 0.292153 0.311678 0.322091 0.333705 0.341197 0.352536 0.379662 0.387111 0.399197 0.406746 0.417495 0.422863 0.448348 0.457174 0.468436 0.473604 0.482585 0.505046 0.509324 0.534694 0.551166 0.572887 0.619498 0.667390 0.717700 0.773887 0.793271 0.811813 0.875799 0.888077 0.924180 0.930085 0.976074 0.988602 1.006066 1.038751 1.048467 1.071165 1.100032 1.118675 1.129927 1.138744 1.147463 1.169184 1.181052 1.224388 1.279222 1.299583 1.364318 1.442269 1.734507 7.312924 22.396477 22.534469 22.571278 22.611773 22.652929 22.659987 22.667666 31.454727 41.565154</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="129">29.117290 22.045281 15.957534 15.960730 15.959014 15.957564 15.957159 15.956530 15.956426 2.470433 2.129821 1.177408 0.894205 1.300646 1.433785 1.360247 1.525520 1.411525 1.416187 1.422004 1.076723 1.133040 1.045765 1.333288 1.202956 1.355505 1.653295 1.149136 1.085799 1.223317 1.140157 1.130081 1.251376 1.293389 1.126283 0.872207 1.001596 1.754260 2.233520 1.493922 2.100580 0.577712 0.363763 0.365628 1.103428 1.121586 1.066179 1.142040 1.242076 1.086840 1.193145 0.982450 1.314537 1.233827 1.016071 1.155657 1.363196 1.129945 1.087757 1.096906 1.116886 1.283118 1.391704 1.288794 1.383896 1.514446 1.528372 1.585926 1.413221 1.458721 1.653145 1.524773 1.625495 1.425429 1.630019 1.863826 1.871534 1.998543 1.595623 2.086689 2.449548 1.949056 2.645736 2.354710 1.860126 2.581351 1.783574 1.803526 1.906130 1.944885 2.009448 1.710269 2.232577 2.447258 2.702918 2.911247 2.939331 2.927364 2.796061 3.092483 2.871500 3.117964 2.915414 2.859375 2.813798 2.819775 2.700696 2.757056 2.687180 2.599378 2.690880 2.673677 2.699027 2.640485 2.856365 2.779371 2.855647 3.179120 5.196602 3.409956 57.412783 57.399370 57.404272 57.392375 57.382945 57.396946 57.374770 80.073361 105.842676</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.069420061617D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1114.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:01:03.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br O N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.029317 -0.227496 -0.625892 -0.263522 -0.057273 -0.364764 -0.723858 -0.724165 0.259749 -0.719535 0.253058 0.242199 0.233961 0.238921 0.225079 0.223401 0.217473 0.251391 0.227715 0.221123 0.268118 0.222372 0.323792 0.327469</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="34">-9.91467 -9.88861 -9.88627 -9.88115 -0.95890 -0.83945 -0.77379 -0.71000 -0.69777 -0.63481 -0.61507 -0.56412 -0.55302 -0.51203 -0.47660 -0.44370 -0.41740 -0.41470 -0.38392 -0.37702 -0.35816 -0.35046 -0.34377 -0.33693 -0.32941 -0.31520 -0.31239 -0.29934 -0.29128 -0.28166 -0.25610 -0.24770 -0.23710 -0.21242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.07596 -0.03281 0.02411 0.03853 0.04463 0.06898 0.08648 0.10379 0.11634 0.11818 0.12684 0.13074 0.13903 0.14963 0.15649 0.15976 0.16514 0.16870 0.17427 0.18240 0.18707 0.20886 0.21052 0.21408 0.22496 0.26107 0.27299 0.27534 0.28832 0.29215 0.31168 0.32209 0.33370 0.34120 0.35254 0.37966 0.38711 0.39920 0.40675 0.41750 0.42286 0.44835 0.45717 0.46844 0.47360 0.48258 0.50505 0.50932 0.53469 0.55117 0.57289 0.61950 0.66739 0.71770 0.77389 0.79327 0.81181 0.87580 0.88808 0.92418 0.93009 0.97607 0.98860 1.00607 1.03875 1.04847 1.07116 1.10003 1.11868 1.12993 1.13874 1.14746 1.16918 1.18105 1.22439 1.27922 1.29958 1.36432 1.44227 1.73451 7.31292 22.39648 22.53447 22.57128 22.61177 22.65293 22.65999 22.66767 31.45473 41.56515</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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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">-18.74619 -14.03139 -10.01909 -9.98231 -9.91774 -9.91467 -9.88861 -9.88627 -9.88115 -0.95890 -0.83945 -0.77379 -0.71000 -0.69777 -0.63481 -0.61507 -0.56412 -0.55302 -0.51203 -0.47660 -0.44370 -0.41740 -0.41470 -0.38392 -0.37702 -0.35816 -0.35046 -0.34377 -0.33693 -0.32941 -0.31520 -0.31239 -0.29934 -0.29128 -0.28166 -0.25610 -0.24770 -0.23710 -0.21242 -0.07596 -0.03281 0.02411 0.03853 0.04463 0.06898 0.08648 0.10379 0.11634 0.11818 0.12684 0.13074 0.13903 0.14963 0.15649 0.15976 0.16514 0.16870 0.17427 0.18240 0.18707 0.20886 0.21052 0.21408 0.22496 0.26107 0.27299 0.27534 0.28832 0.29215 0.31168 0.32209 0.33370 0.34120 0.35254 0.37966 0.38711 0.39920 0.40675 0.41750 0.42286 0.44835 0.45717 0.46844 0.47360 0.48258 0.50505 0.50932 0.53469 0.55117 0.57289 0.61950 0.66739 0.71770 0.77389 0.79327 0.81181 0.87580 0.88808 0.92418 0.93009 0.97607 0.98860 1.00607 1.03875 1.04847 1.07116 1.10003 1.11868 1.12993 1.13874 1.14746 1.16918 1.18105 1.22439 1.27922 1.29958 1.36432 1.44227 1.73451 7.31292 22.39648 22.53447 22.57128 22.61177 22.65293 22.65999 22.66767 31.45473 41.56515</array>
                        <matrix cols="129"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="129">1.21415 0.76638 1.32708 1.33699 0.98675 0.55003 0.54780 0.26037 0.04081 0.04016 0.02011 1.13253 0.85917 0.97272 0.86461 1.23219 1.11012 1.03209 0.43488 0.40673 0.22063 1.15913 0.83125 0.82731 0.72995 1.02469 1.11601 1.00046 0.28626 0.44068 0.17962 1.17477 0.81371 0.74142 0.69935 0.88861 0.88828 0.65264 0.10569 0.08953 0.15576 1.17434 0.81415 0.72483 0.56340 0.84035 0.87399 0.89684 0.03723 0.00080 0.13693 1.17432 0.81416 0.72578 0.63667 0.93545 0.82225 0.89369 0.19658 0.05295 0.11151 1.17424 0.81430 0.72239 0.71170 0.88030 0.90409 0.92588 0.16648 0.19116 0.22218 1.17424 0.81428 0.72247 0.71497 0.92246 0.85838 0.92813 0.22239 0.13303 0.21329 1.17458 0.81400 0.79088 0.24314 0.84195 0.77070 0.85158 0.12706 0.14657 -0.00238 1.17423 0.81437 0.72347 0.70157 0.93120 0.91324 0.86568 0.23082 0.20927 0.13546 0.50822 0.23316 0.51213 0.24087 0.51283 0.25346 0.50827 0.25497 0.51349 0.26363 0.51010 0.27237 0.51081 0.27572 0.51129 0.24760 0.50829 0.26485 0.50988 0.27429 0.50742 0.22874 0.51219 0.26840 0.48143 0.18840 0.48743 0.17839</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br O N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.090631 -0.265657 -0.595353 -0.209767 -0.062852 -0.363370 -0.712703 -0.703647 0.241921 -0.699322 0.258621 0.247007 0.233714 0.236757 0.222874 0.217532 0.213469 0.241114 0.226868 0.215822 0.263843 0.219407 0.330172 0.334181</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">2.32937252e-01 -1.77942590e-01 -3.59913354e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5921 -0.4523 -0.9148</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.6658 -68.4870 -79.0673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8662 -7.4646 -3.0627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4075 2.5864 -7.9939 2.8662 -7.4646 -3.0627</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.4996 14.1759 60.3634 13.9672 20.0521 13.0610 1.1468 6.5213 20.0865 -6.9624</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-827.2148 -716.0597 -814.2675 33.6080 -48.1267 -1.1851 51.3130 -38.8134 32.4004 -245.9258 -282.1807 -259.9675 4.3796 -13.0558 -4.0895</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">-417.9873391</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.708E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.75E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0203674,1.9228924,-5.9432598,2.1309322,-5.5497294,-2.2770611</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14Br1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2329373 -0.1779426 -0.3599134</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.29608056"
                        y3="0.22712843"
                        z3="-2.36504408">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009452 -0.000025148 0.000037750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024752 0.000010649 0.000063534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000192622 -0.000102472 -0.000062553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000022931 -0.000158471 -0.000040640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000340 0.000068332 0.000031713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010124 0.000047090 -0.000053496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000029175 -0.000008553 -0.000033337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003176 -0.000006234 -0.000002327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000108636 0.000155664 -0.000034763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000031462 0.000018541 -0.000037171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015996 -0.000010920 -0.000027188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019387 -0.000012508 0.000004425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018739 0.000001629 0.000014818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004422 0.000006147 -0.000001713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005579 -0.000010490 0.000037589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027061 0.000017156 0.000048053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011153 -0.000004134 0.000040951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000031093 0.000010397 -0.000010290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011307 -0.000018452 -0.000019248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016727 -0.000021576 -0.000038288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001227 0.000012027 0.000019355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000040701 0.000020524 0.000012356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002621 -0.000013488 0.000003243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000069491 0.000024293 0.000047225</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.43061965"
                        y3="0.65990676"
                        z3="1.46389338"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.14684244"
                        y3="1.13451264"
                        z3="-0.68787264"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05536521"
                        y3="-0.24038837"
                        z3="-0.32737584"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.23424813"
                        y3="0.09585209"
                        z3="0.47371696"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.44190793"
                        y3="-1.75117314"
                        z3="-0.35250632"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.44571008"
                        y3="-0.78589859"
                        z3="0.10022377"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6080751"
                        y3="1.59623782"
                        z3="0.42807162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26132754"
                        y3="0.58552864"
                        z3="0.20603913"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6286802"
                        y3="-2.38243039"
                        z3="1.05024944"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.94077399"
                        y3="-0.12967338"
                        z3="1.52037345"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.34097951"
                        y3="-2.29842701"
                        z3="-0.9060295"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.37560402"
                        y3="-1.86034825"
                        z3="-0.93502599"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.75240118"
                        y3="-0.61436586"
                        z3="-0.94720708"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2433084"
                        y3="-1.8637084"
                        z3="0.22915737"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.30120138"
                        y3="-0.52793211"
                        z3="0.75035498"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.44093259"
                        y3="1.79204285"
                        z3="1.12740235"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.76064679"
                        y3="2.23599909"
                        z3="0.73053455"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.93346816"
                        y3="1.89548799"
                        z3="-0.58407686"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.98293724"
                        y3="-3.42272546"
                        z3="0.93488596"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.36396793"
                        y3="-1.82475718"
                        z3="1.65309432"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.32026684"
                        y3="-2.4108679"
                        z3="1.61428426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9631119"
                        y3="1.12118086"
                        z3="-1.69181492"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96382864"
                        y3="1.62051686"
                        z3="-0.31832932"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.9849999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,5,9,4,1,3,2/E:(2,3)/CRV:6.3,10.1/rA:24BrO1NCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s4;s6;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s3;s3;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14BrNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.29608"
                        y3="0.22713"
                        z3="-2.36504"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.43062"
                        y3="0.65991"
                        z3="1.46389"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.14684"
                        y3="1.13451"
                        z3="-0.68787"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05537"
                        y3="-0.24039"
                        z3="-0.32738"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.23425"
                        y3="0.09585"
                        z3="0.47372"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.44191"
                        y3="-1.75117"
                        z3="-0.35251"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.44571"
                        y3="-0.7859"
                        z3="0.10022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.60808"
                        y3="1.59624"
                        z3="0.42807"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26133"
                        y3="0.58553"
                        z3="0.20604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.62868"
                        y3="-2.38243"
                        z3="1.05025"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.94077"
                        y3="-0.12967"
                        z3="1.52037"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.34098"
                        y3="-2.29843"
                        z3="-0.90603"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3756"
                        y3="-1.86035"
                        z3="-0.93503"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7524"
                        y3="-0.61437"
                        z3="-0.94721"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.24331"
                        y3="-1.86371"
                        z3="0.22916"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3012"
                        y3="-0.52793"
                        z3="0.75036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.44093"
                        y3="1.79204"
                        z3="1.1274"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.76065"
                        y3="2.2360"
                        z3="0.73054"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.93347"
                        y3="1.89549"
                        z3="-0.58408"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.98294"
                        y3="-3.42273"
                        z3="0.93489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.36397"
                        y3="-1.82476"
                        z3="1.65309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.32027"
                        y3="-2.41087"
                        z3="1.61428"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.96311"
                        y3="1.12118"
                        z3="-1.69182"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96383"
                        y3="1.62052"
                        z3="-0.31833"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C7H14BrNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.9849999999999</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/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,5,9,4,1,3,2/E:(2,3)/CRV:6.3,10.1/rA:24BrO1NCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s4;s6;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s3;s3;/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-785.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=000216287-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000511 0.000111 0.032365 0.012183</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.536312e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">553.3549450336</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">291</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.296081"
                                 y3="0.227128"
                                 z3="-2.365044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.43062"
                                 y3="0.659907"
                                 z3="1.463893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.146842"
                                 y3="1.134513"
                                 z3="-0.687873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.055365"
                                 y3="-0.240388"
                                 z3="-0.327376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.234248"
                                 y3="0.095852"
                                 z3="0.473717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.441908"
                                 y3="-1.751173"
                                 z3="-0.352506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.44571"
                                 y3="-0.785899"
                                 z3="0.100224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.608075"
                                 y3="1.596238"
                                 z3="0.428072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.261328"
                                 y3="0.585529"
                                 z3="0.206039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.62868"
                                 y3="-2.38243"
                                 z3="1.050249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.940774"
                                 y3="-0.129673"
                                 z3="1.520373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.34098"
                                 y3="-2.298427"
                                 z3="-0.906029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.375604"
                                 y3="-1.860348"
                                 z3="-0.935026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.752401"
                                 y3="-0.614366"
                                 z3="-0.947207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.243308"
                                 y3="-1.863708"
                                 z3="0.229157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.301201"
                                 y3="-0.527932"
                                 z3="0.750355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.440933"
                                 y3="1.792043"
                                 z3="1.127402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.760647"
                                 y3="2.235999"
                                 z3="0.730535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.933468"
                                 y3="1.895488"
                                 z3="-0.584077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.982937"
                                 y3="-3.422725"
                                 z3="0.934886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.363968"
                                 y3="-1.824757"
                                 z3="1.653094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.320267"
                                 y3="-2.410868"
                                 z3="1.614284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.963112"
                                 y3="1.121181"
                                 z3="-1.691815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.963829"
                                 y3="1.620517"
                                 z3="-0.318329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H14BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.9849999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,5,9,4,1,3,2/E:(2,3)/CRV:6.3,10.1/rA:24BrO1NCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s4;s6;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.222505 0.000000 3.099052 2.316964 0.000000 2.119947 2.431152 2.528752 0.000000 2.992650 2.898297 3.722886 1.554963 0.000000 2.916952 3.176502 3.368450 1.559653 2.627479 0.000000 3.424131 4.356132 5.039902 2.595342 1.544222 3.078158 0.000000 3.375987 3.344145 3.944354 2.590546 1.546929 4.002111 2.546310 0.000000 3.027283 1.271373 1.372806 1.555962 2.557212 2.538424 3.954003 3.050296 0.000000 4.396499 3.173330 4.206515 2.610533 3.153533 1.549545 3.592121 4.606515 3.149875 0.000000 3.954668 2.500027 4.000986 2.102077 1.110170 2.837031 2.170781 2.148763 2.662375 2.785519 0.000000 2.917048 4.184117 4.245224 2.174271 2.904169 1.103987 2.780319 4.307409 3.481564 2.185022 3.309180 0.000000 3.032662 3.479874 3.102432 2.176359 3.552830 1.105910 4.102271 4.765329 2.701371 2.184441 3.793393 1.771839 0.000000 2.958358 4.993480 5.208494 2.899586 2.197322 3.442326 1.104805 2.843878 4.345083 4.306691 3.099334 2.941549 4.311965 0.000000 3.859167 4.625035 5.394784 2.868588 2.217631 2.749797 1.104202 3.523395 4.275719 3.031762 2.524027 2.257538 3.801560 1.789934 0.000000 4.393925 4.930540 5.874810 3.537050 2.176679 4.089436 1.105026 2.735441 4.727869 4.355808 2.514588 3.826378 5.146683 1.786160 1.781876 0.000000 4.387087 4.047701 4.977474 3.532514 2.181847 4.801591 2.775050 1.105013 4.001415 5.182152 2.469392 5.027583 5.670937 3.192463 3.769670 2.502900 0.000000 3.719408 2.797058 3.417403 2.813813 2.206917 4.303099 3.516902 1.104044 2.662242 4.833460 2.500539 4.838955 4.910980 3.860891 4.388310 3.754214 1.782684 0.000000 2.938759 4.127703 4.151962 2.929730 2.201483 4.358230 2.814338 1.104480 3.542174 5.247495 3.084709 4.497621 5.017911 2.664936 3.858614 3.086157 1.788122 1.794342 0.000000 5.083980 4.141033 4.975584 3.546965 4.184372 2.178113 4.405126 5.670996 4.083481 1.104998 3.858452 2.530962 2.468153 5.038046 3.652019 5.173753 6.241294 5.924779 6.252684 0.000000 4.807435 2.492748 3.853608 2.853932 3.439534 2.208629 4.243145 4.694350 2.813180 1.102302 2.864046 3.111322 2.588391 5.017081 3.878344 4.925494 5.275876 4.674916 5.451444 1.792905 0.000000 4.774375 3.538062 4.894515 2.936346 2.901706 2.210061 3.074152 4.372922 3.669195 1.104285 2.365946 2.522905 3.110954 3.962819 2.432293 3.630122 4.732731 4.750613 5.097049 1.784314 1.783726 0.000000 2.521214 3.233391 1.020703 2.712022 3.995490 3.515427 5.126994 4.180069 2.093149 4.644880 4.507254 4.197621 3.131679 5.079629 5.503968 6.032973 5.271969 3.811753 4.124315 5.339231 4.497326 5.349718 0.000000 4.093603 2.539649 1.019917 3.452856 4.536055 4.210647 5.935414 4.632495 2.060260 4.832133 4.657243 5.159969 3.875461 6.169722 6.289184 6.708839 5.597411 3.917991 4.912204 5.561364 4.279717 5.547283 1.771224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14BrNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="1.749162"
                                 y3="-0.170732"
                                 z3="-0.389058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.062715"
                                 y3="-1.254743"
                                 z3="1.068359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.14449"
                                 y3="-2.441585"
                                 z3="0.539076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.347811"
                                 y3="-0.009481"
                                 z3="-0.122828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.627414"
                                 y3="1.243557"
                                 z3="0.754456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.90395"
                                 y3="0.065933"
                                 z3="-1.578005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.241702"
                                 y3="2.576057"
                                 z3="0.076007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.013481"
                                 y3="1.146928"
                                 z3="2.171049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.895302"
                                 y3="-1.292612"
                                 z3="0.566262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.430272"
                                 y3="0.31956"
                                 z3="-1.662299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.73007"
                                 y3="1.215917"
                                 z3="0.880411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.363264"
                                 y3="0.866115"
                                 z3="-2.11294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.656927"
                                 y3="-0.881105"
                                 z3="-2.092919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.84818"
                                 y3="2.631825"
                                 z3="-0.096166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.752643"
                                 y3="2.724371"
                                 z3="-0.891569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.524306"
                                 y3="3.417696"
                                 z3="0.733929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.366517"
                                 y3="1.994084"
                                 z3="2.786474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.313583"
                                 y3="0.215264"
                                 z3="2.681786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.089485"
                                 y3="1.188952"
                                 z3="2.131337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.747412"
                                 y3="0.271618"
                                 z3="-2.719723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.999897"
                                 y3="-0.430352"
                                 z3="-1.089386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.699736"
                                 y3="1.318084"
                                 z3="-1.275281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.814739"
                                 y3="-2.439614"
                                 z3="0.190206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.545998"
                                 y3="-3.287862"
                                 z3="0.942606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H14BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.9849999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,5,9,4,1,3,2/E:(2,3)/CRV:6.3,10.1/rA:24BrO1NCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s4;s6;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0026625 0.7872954 0.6861668</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= 3828 NPrTT= 18573 LenC2= 3756 LenP2D= 13328.</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= 3.48D-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= 129 129 129 129 129 MxSgAt= 24 MxSgA2= 24.</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">-417.688906045226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.300021177361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.388884867865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.737218608873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.437197431512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.976359699385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239141090512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.980725112014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004365412630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987212024334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006486912320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987334442366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122418031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987350116962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015674597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987354570281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004453319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987355356013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000785732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987355475743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987355482279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987355482480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987355482506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.987355482515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-417.987355483</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.069419869402e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.074667411679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.963831242231e+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=36327025.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70285 IEndB=       70285 NGot=   939524096 MDV=   904295507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   904295507 LenY=   904278425</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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523723 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=36263853.</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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 0 Test12= 4.68D-15 1.33D-09 XBig12= 2.12D+02 6.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 74 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 4.68D-15 1.33D-09 XBig12= 1.04D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 4.68D-15 1.33D-09 XBig12= 2.92D-01 5.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 4.68D-15 1.33D-09 XBig12= 1.41D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.68D-15 1.33D-09 XBig12= 1.27D-08 9.70D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.68D-15 1.33D-09 XBig12= 5.55D-13 7.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.68D-15 1.33D-09 XBig12= 2.12D-16 1.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 328 with 75 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 103.45 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">120.252 -3.948 101.439 -3.414 -0.885 88.647</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">243.962 -14.345 154.156 -26.673 -0.621 135.216</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">PT868.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:04:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.74619 -14.03138 -10.01909 -9.98231 -9.91774 -9.91468 -9.88862 -9.88628 -9.88115 -0.95890 -0.83944 -0.77378 -0.71000 -0.69777 -0.63481 -0.61507 -0.56412 -0.55302 -0.51203 -0.47660 -0.44369 -0.41741 -0.41471 -0.38392 -0.37702 -0.35816 -0.35046 -0.34377 -0.33693 -0.32941 -0.31520 -0.31239 -0.29934 -0.29128 -0.28166 -0.25609 -0.24770 -0.23710 -0.21241</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.07596 -0.03281 0.02412 0.03852 0.04464 0.06898 0.08648 0.10379 0.11635 0.11819 0.12684 0.13074 0.13903 0.14963 0.15648 0.15975 0.16514 0.16870 0.17426 0.18241 0.18707 0.20885 0.21052 0.21409 0.22496 0.26107 0.27299 0.27536 0.28832 0.29216 0.31167 0.32211 0.33371 0.34118 0.35253 0.37965 0.38710 0.39919 0.40676 0.41747 0.42286 0.44835 0.45718 0.46844 0.47360 0.48254 0.50504 0.50932 0.53469 0.55118 0.57288 0.61951 0.66740 0.71766 0.77386 0.79330 0.81182 0.87578 0.88806 0.92416 0.93009 0.97606 0.98861 1.00607 1.03878 1.04845 1.07115 1.10003 1.11867 1.12992 1.13874 1.14746 1.16918 1.18105 1.22438 1.27921 1.29959 1.36432 1.44227 1.73450 7.31295 22.39648 22.53447 22.57127 22.61177 22.65292 22.65998 22.66767 31.45473 41.56515</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Br O N C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.090669 -0.265619 -0.595374 -0.209951 -0.062617 -0.363316 -0.712860 -0.703565 0.241919 -0.699342 0.258578 0.247012 0.233729 0.236783 0.222905 0.217569 0.213463 0.241079 0.226851 0.215823 0.263853 0.219401 0.330169 0.334180</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 O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.090669 -0.265619 0.068975 -0.209951 0.195961 0.117425 -0.035603 -0.022172 0.241919 -0.000266</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">2.09543318e-01 -2.29273556e-01 -3.44868638e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.20251820e+02 -3.94811106e+00 1.01439420e+02 -3.41402896e+00 -8.84758809e-01 8.86468141e+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">-14.2529 -8.3909 -0.0007 -0.0005 0.0004 14.1194 37.9978 89.1358 120.0850</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">37.9442 89.1074 120.0587 156.4817 174.9459 188.0281 203.3364 208.7161 217.6412 220.9487 271.0838 307.5552 338.6082 347.7913 407.9553 464.0343 516.5383 584.0779 604.7665 615.4594 724.2796 755.8534 785.4339 870.1605 913.3070 927.2118 961.0554 965.9299 1046.9071 1066.2962 1081.9662 1107.0733 1136.1038 1163.1732 1196.3957 1267.7701 1295.5843 1306.5345 1314.2928 1354.6732 1378.3792 1394.1299 1397.6470 1463.3549 1467.3371 1472.2851 1477.3931 1483.7120 1488.5133 1495.4155 1558.2476 1620.7145 2980.4945 2984.7710 2987.4628 2993.6861 3009.3274 3063.0267 3078.4063 3082.4191 3083.7984 3085.5064 3090.9572 3106.9582 3491.6943 3650.2594</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.9815 2.1074 2.4134 4.1031 3.2789 2.3058 1.4084 1.7022 3.5137 1.0821 5.0040 2.0665 4.1436 2.5627 2.5439 2.8419 2.5804 2.1859 1.1356 1.5927 4.3292 2.0531 1.8642 2.1197 1.5977 1.4298 1.7903 1.5021 3.1134 1.8742 1.7400 2.0782 2.1542 2.2006 2.0338 1.2041 1.5174 1.4237 1.3428 3.2378 1.2041 1.1947 1.1957 1.0574 1.0499 1.0498 1.0501 1.0568 1.0449 1.0623 1.8023 2.5213 1.0812 1.0352 1.0357 1.0359 1.0613 1.1010 1.0994 1.0993 1.0991 1.0996 1.0999 1.1004 1.0458 1.1037</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0042 0.0099 0.0205 0.0592 0.0591 0.0480 0.0343 0.0437 0.0981 0.0311 0.2167 0.1152 0.2799 0.1826 0.2494 0.3605 0.4056 0.4394 0.2447 0.3554 1.3381 0.6911 0.6776 0.9456 0.7852 0.7242 0.9743 0.8257 2.0105 1.2555 1.2002 1.5007 1.6382 1.7542 1.7151 1.1403 1.5007 1.4319 1.3666 3.5008 1.3478 1.3681 1.3762 1.3342 1.3318 1.3407 1.3505 1.3707 1.3641 1.3997 2.5785 3.9020 5.6591 5.4336 5.4464 5.4697 5.6628 6.0860 6.1384 6.1541 6.1585 6.1679 6.1917 6.2583 7.5120 8.6642</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">10.7041 0.8834 0.4873 0.9773 2.0384 4.1275 2.3184 3.0194 1.0226 0.0218 12.7396 0.1835 7.0727 0.7528 1.6876 3.8217 5.5681 26.1309 122.1448 100.2964 36.2749 45.3133 46.2242 2.2390 1.4711 10.5752 10.4851 1.9422 9.4025 4.2984 8.5533 13.9092 13.0487 1.9030 6.7726 13.6529 7.3507 6.1991 6.3842 85.9933 21.2809 28.0420 13.2830 6.9637 3.4575 17.4039 16.4324 9.6964 10.5262 6.6850 69.7630 259.4699 4.6051 30.4937 22.0764 29.6354 11.8053 5.7447 8.4328 55.4214 26.7390 32.4714 25.3495 20.6890 30.6810 62.2894</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
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                  <bond atomRefs2="a8 a18" order="S"/>
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                  <bond atomRefs2="a10 a21" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4,9H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
