<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</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="1.91213"
                        y3="-0.65911"
                        z3="-1.25461"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.78546"
                        y3="2.20824"
                        z3="0.45713"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.00671"
                        y3="0.05346"
                        z3="0.01996"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.02894"
                        y3="0.42723"
                        z3="1.29262"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.28319"
                        y3="0.60887"
                        z3="-0.54459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8612"
                        y3="-0.42463"
                        z3="-1.53181"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.30265"
                        y3="0.97891"
                        z3="0.55195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47749"
                        y3="-1.64227"
                        z3="-0.83207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90447"
                        y3="-0.24889"
                        z3="1.24349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.50888"
                        y3="-1.22401"
                        z3="0.22414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.89811"
                        y3="1.01078"
                        z3="0.60603"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.35108"
                        y3="0.74101"
                        z3="0.6907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.65769"
                        y3="-0.16267"
                        z3="-0.52217"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.00813"
                        y3="1.54353"
                        z3="-1.10802"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.07147"
                        y3="-0.75292"
                        z3="-2.23628"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.62993"
                        y3="0.07777"
                        z3="-2.1513"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.11144"
                        y3="1.58116"
                        z3="0.09329"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.82573"
                        y3="1.64673"
                        z3="1.29626"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.68273"
                        y3="-2.25323"
                        z3="-0.36384"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.95569"
                        y3="-2.29906"
                        z3="-1.58392"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.68281"
                        y3="0.07364"
                        z3="1.96168"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.13452"
                        y3="-0.76284"
                        z3="1.84852"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.37926"
                        y3="-0.75175"
                        z3="-0.27151"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.90183"
                        y3="-2.11793"
                        z3="0.74314"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.17903"
                        y3="-0.80435"
                        z3="0.56268"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.94469"
                        y3="-0.56471"
                        z3="1.53973"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.36357"
                        y3="1.81645"
                        z3="0.39062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.12798"
                        y3="0.61404"
                        z3="1.47652"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.19644"
                        y3="-1.07957"
                        z3="-0.24414"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.24529"
                        y3="0.36131"
                        z3="-1.2907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C9H17BrN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.0130999999999</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/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/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-10956.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=000255814.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 11 5 11 25 11 12 26 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.957 1.2119 1.5022 1.4417 1.0296 1.4459 1.4862 1.0257 1.5417 1.5423 1.1255 1.5337 1.108 1.1078 1.5323 1.1078 1.1079 1.5344 1.1064 1.1069 1.5347 1.1071 1.1059 1.1074 1.1058 1.5433 1.1166 1.1123 1.0992 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 11 11 11 12 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 4 4 4 13 13 27 1 1 1 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 25 25 12 26 26 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 4 4 13 27 28 27 28 28 12 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">116.1392 111.3417 116.3574 114.7222 116.1324 112.0128 108.1423 112.5317 106.7091 111.6105 109.1337 108.5557 113.0001 109.7877 108.3156 109.9531 109.6556 105.8679 112.8455 108.5822 109.7392 109.616 110.4183 105.351 111.5773 110.0505 109.5587 110.0029 109.8099 105.6715 111.3487 109.6013 110.2332 109.8232 110.0166 105.6611 111.4503 109.6634 109.9725 109.6251 109.9891 105.9928 123.216 121.9914 114.5741 111.8027 108.7927 108.1274 110.5204 110.4639 106.9775 105.3946 108.6765 109.6178 112.7706 112.0998 108.1907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">11 11 11 25 25 25 5 5 25 25 12 12 26 26 11 11 11 26 26 26 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">6 7 14 6 7 14 2 4 2 4 2 3 2 3 13 27 28 13 27 28 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 29 30 1 29 30 1 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">160.3744 -75.8785 43.0848 -63.3476 60.3995 179.3628 -12.9979 172.2839 -147.071 38.2109 -58.9592 115.8309 167.7662 -17.4437 -80.6641 41.6751 157.5209 54.5023 176.8416 -67.3127 73.7198 -49.4214 -164.5834 -50.5805 -173.7217 71.1163 -170.5632 66.2956 -48.8664 -70.7313 167.5356 52.8674 51.0677 -70.6654 174.6665 171.39 49.6569 -65.0113 52.9951 -69.4108 174.8153 176.0446 53.6387 -62.1352 -67.944 169.6501 53.8762 -53.9011 -175.6158 68.4935 67.2465 -54.4683 -170.359 -177.1236 61.1617 -54.729 -55.1837 66.3906 -177.4312 67.2495 -171.1762 -54.998 -176.8587 -55.2844 60.8938 55.6299 -65.9666 177.8679 177.2157 55.6191 -60.5464 -66.8895 171.514 55.3485 27.4933 -90.9178 146.68 -93.8522 147.7367 25.3345 147.9542 29.5431 -92.8591</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6216 NPrTT= 30444 LenC2= 5878 LenP2D= 19924.</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= 165 RedAO= T EigKep= 1.98D-03 NBF= 165</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 180</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="84">0.00104 0.00314 0.00361 0.00457 0.00487 0.00496 0.00589 0.00612 0.00979 0.01725 0.01808 0.01982 0.03657 0.03813 0.04041 0.04190 0.04369 0.04701 0.04782 0.04844 0.05094 0.05265 0.05349 0.05437 0.05461 0.05590 0.05652 0.06224 0.06580 0.07921 0.08088 0.08115 0.08130 0.08243 0.08336 0.08735 0.09750 0.12048 0.12136 0.12710 0.14208 0.15129 0.15454 0.15494 0.15943 0.16032 0.17527 0.17754 0.20469 0.21336 0.21410 0.22297 0.23436 0.25328 0.26614 0.27049 0.27553 0.27869 0.28710 0.29062 0.29319 0.30767 0.31451 0.32079 0.32193 0.32702 0.32813 0.32827 0.32840 0.32880 0.32888 0.32915 0.32940 0.33015 0.33051 0.33114 0.33727 0.33774 0.35954 0.38226 0.40396 0.43048 0.44086 0.86885</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.54142690D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152460 0.00000175 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000218 0.00000202 0.00000202</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">3.83618 2.40196 2.79582 2.62841 1.92838 2.65550 2.75540 1.92870 2.92892 2.93769 2.08766 2.92914 2.09113 2.09416 2.92332 2.09669 2.08925 2.92598 2.10123 2.09175 2.92663 2.09177 2.09778 2.09716 2.09257 2.89506 2.08538 2.10588 2.08376 2.08129 2.12043 2.06257 2.09922 2.10712 2.10013 2.07450 1.92413 1.95387 1.83975 1.92977 1.91773 1.89624 1.96434 1.91361 1.88307 1.93549 1.89464 1.86937 1.96049 1.88578 1.90174 1.90767 1.93685 1.86834 1.94281 1.92669 1.91392 1.90546 1.92600 1.84664 1.94325 1.91866 1.90832 1.92348 1.91068 1.85742 1.94285 1.90076 1.92451 1.90327 1.92652 1.86394 2.14896 2.13226 2.00195 1.99427 1.85638 1.94125 1.94220 1.85710 1.87000 1.95986 1.82557 1.83950 1.97531 1.93718 1.91874 2.45407 -1.67316 0.38538 -0.64044 1.51551 -2.70913 -0.01192 3.12487 3.08162 -0.06477 -0.09375 3.05259 3.10584 -0.03100 -2.25301 -0.10316 1.92724 0.83142 2.98127 -1.27151 1.23524 -0.92782 -2.95803 -0.93465 -3.09771 1.15526 -3.02765 1.09247 -0.93774 -1.21469 2.96293 0.93878 0.93809 -1.16747 3.09156 3.04395 0.93839 -1.08577 0.95269 -1.16633 3.08896 3.10358 0.98456 -1.04334 -1.13050 3.03366 1.00576 -0.96001 -3.09667 1.15347 1.13287 -1.00378 -3.03683 -3.09370 1.05283 -0.98022 -0.95556 1.14343 -3.09989 1.17580 -3.00840 -0.96854 -3.08484 -0.98586 1.05401 0.96135 -1.13615 3.10453 3.09523 0.99772 -1.04478 -1.15075 3.03494 0.99243 1.09086 -0.97128 -3.13831 -1.01185 -3.07398 1.04216 -3.04316 1.17789 -0.98915</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00002 -0.00001 0.00002 0.00007 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">0.00012 0.00004 0.00005 0.00019 0.00003 -0.00007 -0.00004 -0.00001 0.00007 -0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00011 -0.00001 -0.00008 0.00005 0.00001 0.00002 -0.00011 0.00004 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00004 -0.00002 -0.00003 0.00008 -0.00005 0.00005 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00008 -0.00003 0.00001 0.00010 -0.00006 0.00000 0.00003 -0.00010 -0.00006 0.00005 -0.00005 0.00007 0.00003 -0.00004 -0.00102 -0.00095 -0.00098 0.00060 0.00067 0.00064 0.00078 0.00061 -0.00087 -0.00104 -0.00014 0.00003 -0.00001 0.00016 0.00035 0.00043 0.00034 0.00021 0.00030 0.00021 0.00017 0.00015 0.00016 0.00012 0.00009 0.00011 0.00006 0.00003 0.00005 -0.00020 -0.00019 -0.00018 -0.00015 -0.00014 -0.00013 -0.00009 -0.00008 -0.00007 0.00001 0.00005 0.00000 0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00003 0.00009 0.00010 0.00008 0.00006 0.00007 0.00005 0.00001 0.00003 0.00001 -0.00011 -0.00010 -0.00009 -0.00012 -0.00010 -0.00010 -0.00012 -0.00010 -0.00010 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00004 0.00003 -0.00029 -0.00035 -0.00037 -0.00043 -0.00050 -0.00051 -0.00033 -0.00040 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00006 -0.00003 0.00003 0.00003 -0.00001 0.00004 0.00010 0.00002 0.00004 -0.00008 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00008 -0.00003 -0.00002 0.00014 -0.00003 -0.00012 -0.00002 -0.00002 0.00005 -0.00005 -0.00006 0.00004 0.00004 0.00004 0.00000 -0.00002 0.00008 0.00001 -0.00002 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00007 0.00007 0.00019 -0.00007 0.00005 -0.00016 -0.00006 0.00005 0.00006 -0.00005 0.00000 -0.00001 -0.00003 0.00005 -0.00200 -0.00195 -0.00197 -0.00146 -0.00140 -0.00143 0.00012 0.00029 -0.00043 -0.00026 0.00063 0.00046 0.00022 0.00005 -0.00007 -0.00020 -0.00016 0.00033 0.00020 0.00024 -0.00007 -0.00004 -0.00003 -0.00011 -0.00009 -0.00008 -0.00015 -0.00012 -0.00011 0.00004 0.00002 -0.00002 0.00019 0.00017 0.00013 0.00018 0.00016 0.00012 -0.00003 -0.00003 -0.00001 -0.00011 -0.00011 -0.00009 -0.00006 -0.00007 -0.00004 -0.00010 -0.00011 -0.00015 -0.00002 -0.00004 -0.00008 -0.00007 -0.00008 -0.00012 0.00007 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00060 -0.00057 -0.00059 -0.00053 -0.00049 -0.00051 -0.00046 -0.00043 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00018 0.00002 0.00009 0.00022 0.00002 -0.00002 0.00005 0.00000 0.00011 -0.00013 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00014 0.00008 -0.00010 0.00004 0.00014 -0.00001 -0.00023 0.00002 -0.00001 0.00007 -0.00007 -0.00006 0.00008 0.00008 0.00001 -0.00004 0.00005 0.00003 0.00006 -0.00003 -0.00010 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00004 0.00020 0.00003 0.00000 -0.00015 -0.00003 -0.00005 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00302 -0.00289 -0.00296 -0.00085 -0.00073 -0.00079 0.00090 0.00090 -0.00130 -0.00130 0.00049 0.00049 0.00022 0.00022 0.00028 0.00023 0.00018 0.00054 0.00049 0.00044 0.00011 0.00011 0.00013 0.00001 0.00000 0.00003 -0.00009 -0.00009 -0.00006 -0.00016 -0.00017 -0.00020 0.00004 0.00003 -0.00001 0.00009 0.00008 0.00004 -0.00001 0.00002 -0.00001 -0.00008 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00001 -0.00001 -0.00007 0.00004 0.00004 -0.00002 -0.00005 -0.00005 -0.00011 -0.00005 -0.00007 -0.00008 -0.00008 -0.00010 -0.00011 -0.00007 -0.00010 -0.00010 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00090 -0.00092 -0.00096 -0.00096 -0.00098 -0.00103 -0.00080 -0.00082 -0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">3.83636 2.40198 2.79591 2.62863 1.92839 2.65547 2.75545 1.92871 2.92903 2.93756 2.08767 2.92912 2.09112 2.09418 2.92331 2.09671 2.08925 2.92603 2.10121 2.09175 2.92662 2.09176 2.09776 2.09716 2.09257 2.89504 2.08537 2.10590 2.08375 2.08129 2.12044 2.06261 2.09908 2.10720 2.10003 2.07454 1.92428 1.95386 1.83952 1.92979 1.91772 1.89630 1.96427 1.91355 1.88316 1.93557 1.89466 1.86933 1.96054 1.88581 1.90180 1.90764 1.93676 1.86833 1.94282 1.92667 1.91394 1.90544 1.92598 1.84666 1.94320 1.91868 1.90830 1.92350 1.91067 1.85747 1.94286 1.90076 1.92450 1.90324 1.92655 1.86394 2.14891 2.13227 2.00199 1.99446 1.85641 1.94124 1.94205 1.85707 1.86995 1.95985 1.82557 1.83945 1.97536 1.93719 1.91874 2.45105 -1.67605 0.38243 -0.64130 1.51478 -2.70992 -0.01101 3.12578 3.08032 -0.06608 -0.09327 3.05308 3.10605 -0.03079 -2.25274 -0.10293 1.92743 0.83196 2.98177 -1.27106 1.23535 -0.92771 -2.95790 -0.93465 -3.09771 1.15529 -3.02774 1.09238 -0.93781 -1.21485 2.96277 0.93858 0.93813 -1.16744 3.09155 3.04404 0.93847 -1.08572 0.95268 -1.16631 3.08895 3.10350 0.98450 -1.04342 -1.13058 3.03361 1.00569 -0.96002 -3.09668 1.15340 1.13291 -1.00374 -3.03685 -3.09375 1.05278 -0.98033 -0.95560 1.14336 -3.09997 1.17572 -3.00850 -0.96864 -3.08491 -0.98595 1.05391 0.96134 -1.13616 3.10452 3.09521 0.99771 -1.04479 -1.15070 3.03499 0.99249 1.08996 -0.97220 -3.13928 -1.01281 -3.07497 1.04114 -3.04396 1.17707 -0.99001</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">0.000070 0.000010 0.006812 0.001524</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">-9.723157e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 11 5 11 25 11 12 26 6 7 14 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">2.03 1.2711 1.4795 1.3909 1.0205 1.4052 1.4581 1.0206 1.5499 1.5546 1.1047 1.55 1.1066 1.1082 1.547 1.1095 1.1056 1.5484 1.1119 1.1069 1.5487 1.1069 1.1101 1.1098 1.1073 1.532 1.1035 1.1144 1.1027 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 11 11 11 12 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 4 4 4 13 13 27 1 1 1 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 25 25 12 26 26 6 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 4 4 13 27 28 27 28 28 12 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">121.4917 118.1768 120.2762 120.7293 120.3289 118.8602 110.2448 111.9486 105.4099 110.5675 109.8777 108.6463 112.5486 109.6418 107.8922 110.8957 108.5551 107.1069 112.3279 108.0471 108.9619 109.3016 110.9735 107.0481 111.3146 110.3911 109.6596 109.1747 110.3514 105.8045 111.3402 109.9311 109.3385 110.2073 109.4742 106.4222 111.317 108.9054 110.2664 109.0491 110.3815 106.7959 123.1263 122.1697 114.7034 114.2632 106.3629 111.2253 111.2798 106.4038 107.1434 112.2915 104.5976 105.3956 113.1767 110.9924 109.9355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 11 11 25 25 25 5 5 25 25 12 12 26 26 11 11 11 26 26 26 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 4 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">6 7 14 6 7 14 2 4 2 4 2 3 2 3 13 27 28 13 27 28 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 29 30 1 29 30 1 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">140.6079 -95.8651 22.0809 -36.6948 86.8322 -155.2218 -0.6827 179.042 176.564 -3.7112 -5.3717 174.9006 177.9514 -1.7763 -129.0882 -5.9107 110.4229 47.6368 170.8143 -72.8521 70.7741 -53.16 -169.4827 -53.5517 -177.4858 66.1915 -173.4718 62.5941 -53.7286 -69.5966 169.7636 53.7882 53.7485 -66.8913 177.1333 174.4054 53.7656 -62.2098 54.5851 -66.8258 176.9842 177.822 56.411 -59.779 -64.7731 173.816 57.626 -55.0046 -177.4259 66.089 64.9089 -57.5124 -173.9975 -177.256 60.3227 -56.1623 -54.7493 65.5137 -177.6106 67.3682 -172.3688 -55.493 -176.7484 -56.4854 60.3903 55.0814 -65.0968 177.8766 177.3434 57.1652 -59.8615 -65.9329 173.889 56.8623 62.5017 -55.6501 -179.8122 -57.9746 -176.1263 59.7116 -174.3603 67.488</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.912126"
                                 y3="-0.659111"
                                 z3="-1.254606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.785462"
                                 y3="2.208244"
                                 z3="0.457132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.006713"
                                 y3="0.05346"
                                 z3="0.019959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.028936"
                                 y3="0.427228"
                                 z3="1.292622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.283191"
                                 y3="0.608872"
                                 z3="-0.54459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.861196"
                                 y3="-0.424625"
                                 z3="-1.531806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.302646"
                                 y3="0.978906"
                                 z3="0.551946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.477487"
                                 y3="-1.642274"
                                 z3="-0.832065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.904473"
                                 y3="-0.248889"
                                 z3="1.243486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.508878"
                                 y3="-1.224007"
                                 z3="0.224136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.898106"
                                 y3="1.010776"
                                 z3="0.606031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.351075"
                                 y3="0.74101"
                                 z3="0.690702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.65769"
                                 y3="-0.162666"
                                 z3="-0.522165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.00813"
                                 y3="1.543531"
                                 z3="-1.108016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.071473"
                                 y3="-0.75292"
                                 z3="-2.236284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.629931"
                                 y3="0.077769"
                                 z3="-2.151297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.111444"
                                 y3="1.581158"
                                 z3="0.093286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.825732"
                                 y3="1.64673"
                                 z3="1.296257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.68273"
                                 y3="-2.25323"
                                 z3="-0.363839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.955689"
                                 y3="-2.299058"
                                 z3="-1.583922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.682807"
                                 y3="0.073639"
                                 z3="1.961684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.13452"
                                 y3="-0.76284"
                                 z3="1.848524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.379257"
                                 y3="-0.751745"
                                 z3="-0.271506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.901832"
                                 y3="-2.117931"
                                 z3="0.743138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.179027"
                                 y3="-0.80435"
                                 z3="0.562676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.944688"
                                 y3="-0.564712"
                                 z3="1.53973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.363567"
                                 y3="1.816452"
                                 z3="0.390615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.127981"
                                 y3="0.614042"
                                 z3="1.476523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.196435"
                                 y3="-1.079568"
                                 z3="-0.244144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.245288"
                                 y3="0.361311"
                                 z3="-1.290705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H17BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.524364 0.000000 2.411269 2.337040 0.000000 2.771669 2.327292 2.429659 0.000000 3.510264 2.800136 1.502196 3.791903 0.000000 3.790750 4.229973 2.464883 4.882230 1.541688 0.000000 4.869398 3.325158 2.531950 4.428945 1.542273 2.550843 0.000000 4.518169 5.209161 3.115475 5.394903 2.564497 1.533663 2.969283 0.000000 5.441358 4.502386 3.159976 4.979766 2.561547 2.970110 1.532287 2.536090 0.000000 5.647395 5.502362 3.733466 5.876702 2.983968 2.537164 2.532840 1.534365 1.534677 0.000000 2.697912 1.211936 1.441746 1.445929 2.498702 3.774185 3.201368 4.527850 4.056194 4.955967 0.000000 2.795557 2.964743 3.492472 1.486209 4.797898 5.784982 5.660425 6.478503 6.357464 7.151079 2.469210 0.000000 1.957018 3.850965 3.710587 2.508838 5.000808 5.616592 6.162995 6.318677 6.796097 7.283070 3.203919 1.543272 0.000000 3.660740 2.471539 2.120254 4.029015 1.125475 2.186540 2.179460 3.519164 3.512613 3.960762 2.618305 4.783523 5.002420 0.000000 3.142349 4.412617 2.621945 4.843394 2.182002 1.108029 3.505600 2.177075 3.965190 3.495216 3.881832 5.509810 5.064740 2.559431 0.000000 4.687998 4.796638 3.405322 5.804114 2.162703 1.107756 2.868220 2.173053 3.421495 2.847780 4.573883 6.655019 6.499697 2.422216 1.768066 0.000000 5.663203 3.963773 3.461010 5.403098 2.166734 2.868311 1.107804 3.413018 2.171375 2.836199 4.082246 6.544227 7.017184 2.422493 3.877667 2.744118 0.000000 5.078916 2.799600 2.734278 4.042977 2.181792 3.505668 1.107897 3.971409 2.181705 3.496220 2.880997 5.290213 6.053800 2.541584 4.336597 3.872209 1.761958 0.000000 4.032080 5.164370 2.877004 4.868797 2.895502 2.177107 3.416089 1.106409 2.844913 2.177115 4.272598 5.951195 5.737213 3.927376 2.476008 3.086382 4.117368 4.240997 0.000000 5.147184 6.203054 4.099175 6.368173 3.511911 2.171205 3.966541 1.106947 3.492857 2.175046 5.531964 7.361467 7.030525 4.334162 2.523170 2.465226 4.230055 5.014128 1.763839 0.000000 6.494976 5.175485 4.157448 5.761656 3.510846 3.971273 2.170648 3.493163 1.107085 2.175594 4.868345 7.178877 7.752951 4.328688 5.012504 4.245607 2.467789 2.523120 3.850024 4.327784 0.000000 5.100541 4.391993 2.921910 4.365736 2.886754 3.408185 2.177857 2.841934 1.105913 2.177193 3.726436 5.804642 6.287294 3.915256 4.220879 4.117114 3.087000 2.491260 2.705536 3.849152 1.763433 0.000000 6.368404 5.997230 4.455609 6.700852 3.392857 2.834783 2.825870 2.173476 2.173259 1.107363 5.632682 7.931721 8.062404 4.163236 3.847309 2.698490 2.680086 3.838105 3.087757 2.478540 2.480613 3.087636 0.000000 6.318326 6.385007 4.517729 6.477173 3.993868 3.493830 3.490609 2.176298 2.176785 1.105837 5.731231 7.796214 7.910147 5.020616 4.330259 3.849232 3.838005 4.334605 2.483570 2.518571 2.517103 2.486271 1.767456 0.000000 2.774262 3.164980 1.029598 2.631484 2.107703 2.713068 2.773062 2.816085 2.863581 3.373222 2.111108 3.855664 4.038445 2.998528 2.938245 3.761743 3.809205 3.042626 2.284471 3.814694 3.873572 2.340744 4.282588 3.951878 0.000000 2.796120 3.194544 2.549472 1.025722 4.017573 4.892720 4.625832 5.132464 4.868456 5.648614 2.109334 2.098495 2.710614 4.491590 4.836417 5.913003 5.679915 4.377879 4.430895 6.064557 5.679281 4.095674 6.580869 6.101544 2.349942 0.000000 3.307846 2.608553 3.821559 2.127158 4.891341 6.001356 5.730051 6.897510 6.654423 7.516822 2.602694 1.116595 2.199223 4.629483 5.759501 6.738424 6.486103 5.270466 6.526609 7.795461 7.426779 6.245575 8.184459 8.269804 4.410009 3.000604 0.000000 3.740321 3.840973 4.419449 2.115351 5.776306 6.782265 6.506991 7.352057 7.089031 7.954151 3.368567 1.112303 2.195268 5.824382 6.533593 7.688826 7.433568 6.045299 6.735914 8.248082 7.844477 6.422858 8.791705 8.513485 4.625718 2.481980 1.791456 0.000000 2.532960 4.789179 4.361187 3.054527 5.741724 6.227513 6.863609 6.723357 7.302463 7.720881 3.996412 2.214289 1.099205 5.891894 5.641469 7.181639 7.784499 6.787638 5.996365 7.378010 8.263051 6.675370 8.581999 8.224041 4.457732 2.918501 3.079532 2.415304 0.000000 2.546804 4.293774 4.460059 3.404429 5.584089 6.161572 6.830243 7.029965 7.610095 8.058230 3.901671 2.206754 1.100217 5.387896 5.513944 6.934670 7.584521 6.723240 6.544945 7.682292 8.574117 7.198640 8.755595 8.755497 4.936431 3.763196 2.392008 2.781220 1.781519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1182776 0.3793411 0.3175686</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.93987 -9.92972 -9.89380 -9.89189 -9.89172 -9.89077 -9.88658 -0.98308 -0.85813 -0.82773 -0.74989 -0.74695 -0.67747 -0.67400 -0.65245 -0.57165 -0.54990 -0.54943 -0.53385 -0.50173 -0.48878 -0.43514 -0.42876 -0.41806 -0.41229 -0.40397 -0.39188 -0.38832 -0.37392 -0.36036 -0.34040 -0.33617 -0.33375 -0.33146 -0.32398 -0.31907 -0.30190 -0.27891 -0.27149 -0.26125 -0.25363 -0.23908 -0.22149 -0.20695 -0.16486</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.04467 -0.00853 0.01643 0.03175 0.04206 0.06306 0.08713 0.09623 0.10026 0.10667 0.11334 0.11936 0.12306 0.12956 0.13981 0.14156 0.16009 0.16300 0.17299 0.17675 0.18128 0.18929 0.19174 0.19842 0.20297 0.20758 0.21101 0.21882 0.22658 0.23336 0.24028 0.24167 0.26241 0.27619 0.28287 0.28956 0.29557 0.30010 0.30305 0.31314 0.32372 0.32936 0.34164 0.34312 0.35900 0.37444 0.38761 0.40060 0.41856 0.42560 0.44545 0.44858 0.45071 0.47079 0.48401 0.48675 0.49311 0.50468 0.53184 0.53570 0.54407 0.59061 0.60539 0.61417 0.65653 0.67888 0.70134 0.72297 0.77108 0.78345 0.79140 0.81628 0.84145 0.86152 0.88292 0.91729 0.92804 0.96218 0.96595 0.97125 0.98881 1.02371 1.03062 1.04239 1.06187 1.06950 1.09668 1.11391 1.13250 1.13568 1.15145 1.17368 1.18258 1.20565 1.22035 1.28753 1.36368 1.38558 1.42382 1.43661 1.53012 1.71961 7.70576 22.42128 22.46770 22.50169 22.59658 22.60967 22.61928 22.67272 22.67710 22.69262 31.48743 31.52216 41.56124</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="165">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="165">-18.73904 -14.01304 -14.00902 -10.02040 -9.94548 -9.93987 -9.92972 -9.89380 -9.89189 -9.89172 -9.89077 -9.88658 -0.98308 -0.85813 -0.82773 -0.74989 -0.74695 -0.67747 -0.67400 -0.65245 -0.57165 -0.54990 -0.54943 -0.53385 -0.50173 -0.48878 -0.43514 -0.42876 -0.41806 -0.41229 -0.40397 -0.39188 -0.38832 -0.37392 -0.36036 -0.34040 -0.33617 -0.33375 -0.33146 -0.32398 -0.31907 -0.30190 -0.27891 -0.27149 -0.26125 -0.25363 -0.23908 -0.22149 -0.20695 -0.16486 -0.04467 -0.00853 0.01643 0.03175 0.04206 0.06306 0.08713 0.09623 0.10026 0.10667 0.11334 0.11936 0.12306 0.12956 0.13981 0.14156 0.16009 0.16300 0.17299 0.17675 0.18128 0.18929 0.19174 0.19842 0.20297 0.20758 0.21101 0.21882 0.22658 0.23336 0.24028 0.24167 0.26241 0.27619 0.28287 0.28956 0.29557 0.30010 0.30305 0.31314 0.32372 0.32936 0.34164 0.34312 0.35900 0.37444 0.38761 0.40060 0.41856 0.42560 0.44545 0.44858 0.45071 0.47079 0.48401 0.48675 0.49311 0.50468 0.53184 0.53570 0.54407 0.59061 0.60539 0.61417 0.65653 0.67888 0.70134 0.72297 0.77108 0.78345 0.79140 0.81628 0.84145 0.86152 0.88292 0.91729 0.92804 0.96218 0.96595 0.97125 0.98881 1.02371 1.03062 1.04239 1.06187 1.06950 1.09668 1.11391 1.13250 1.13568 1.15145 1.17368 1.18258 1.20565 1.22035 1.28753 1.36368 1.38558 1.42382 1.43661 1.53012 1.71961 7.70576 22.42128 22.46770 22.50169 22.59658 22.60967 22.61928 22.67272 22.67710 22.69262 31.48743 31.52216 41.56124</array>
                     <matrix cols="165"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  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="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="165">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="165">1.22578 0.74622 0.98386 1.33120 1.32257 0.16644 0.55095 0.52053 0.04398 0.03534 0.04011 1.13243 0.85925 0.97156 0.83495 1.23046 1.07196 1.11446 0.41034 0.19434 0.37073 1.15942 0.83081 0.83494 0.77349 0.99404 0.96724 1.08078 0.23957 0.17626 0.38996 1.15929 0.83103 0.82819 0.74907 0.90773 1.01424 1.14258 0.10042 0.21434 0.42110 1.17439 0.81413 0.72869 0.59260 0.78950 0.90935 0.87529 0.01782 0.10260 0.04131 1.17426 0.81416 0.72101 0.65258 0.91453 0.86942 0.88589 0.17430 0.08252 0.14544 1.17427 0.81419 0.72270 0.62904 0.89375 0.88706 0.88856 0.14301 0.13361 0.13590 1.17427 0.81426 0.72308 0.61478 0.88730 0.88628 0.89282 0.15106 0.14100 0.13903 1.17428 0.81426 0.72298 0.61300 0.90079 0.87570 0.88920 0.18859 0.09031 0.14263 1.17428 0.81427 0.72330 0.61303 0.88587 0.90003 0.87842 0.14958 0.14479 0.09874 1.17449 0.81423 0.78613 0.22408 0.84565 0.86698 0.77397 0.10754 0.07692 0.14369 1.17434 0.81425 0.73176 0.62149 0.80680 0.93787 0.87699 0.12004 0.15862 0.13947 1.17442 0.81414 0.72688 0.79265 0.81187 0.92320 0.88028 0.14459 0.23888 0.19543 0.50696 0.23571 0.51367 0.26129 0.51315 0.28098 0.51326 0.28795 0.51270 0.24559 0.51723 0.28949 0.51494 0.27151 0.51469 0.27431 0.51658 0.29800 0.51405 0.28749 0.51613 0.28137 0.49684 0.20699 0.50164 0.21478 0.50442 0.22437 0.51092 0.24737 0.51375 0.20881 0.51084 0.20287</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0527 -2.8653 1.0217</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0425</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.6351 -96.8506 -92.9189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0942 3.6431 -6.1331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1664 -9.0491 -5.1173 -1.0942 3.6431 -6.1331</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.2771 -20.1984 30.1404 -11.8215 6.8832 13.4022 -16.1283 -2.0822 7.8499 -10.5506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2871.5879 -719.1549 -662.1547 -160.7818 62.7882 -181.9798 -136.8346 55.4462 -133.8424 -625.2711 -632.0770 -219.8325 -59.5722 18.8621 -57.9885</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.178154"
                                 y3="-0.255355"
                                 z3="-2.07574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.940859"
                                 y3="2.032415"
                                 z3="-0.223031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.240592"
                                 y3="0.016152"
                                 z3="-0.07696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.037327"
                                 y3="0.096227"
                                 z3="0.512618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.521481"
                                 y3="0.600356"
                                 z3="-0.531822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.252875"
                                 y3="-0.383448"
                                 z3="-1.480207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.43784"
                                 y3="0.991749"
                                 z3="0.66139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.809667"
                                 y3="-1.623691"
                                 z3="-0.735636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.987301"
                                 y3="-0.245017"
                                 z3="1.410772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.720709"
                                 y3="-1.208917"
                                 z3="0.445629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.907183"
                                 y3="0.791461"
                                 z3="0.049918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.336676"
                                 y3="0.753399"
                                 z3="0.589161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.475021"
                                 y3="-0.022457"
                                 z3="-0.081095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.246614"
                                 y3="1.518107"
                                 z3="-1.081948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.572249"
                                 y3="-0.686853"
                                 z3="-2.298259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.100261"
                                 y3="0.158491"
                                 z3="-1.945289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.28597"
                                 y3="1.585871"
                                 z3="0.262985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.873683"
                                 y3="1.651146"
                                 z3="1.346395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.976174"
                                 y3="-2.251255"
                                 z3="-0.351161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.367233"
                                 y3="-2.264748"
                                 z3="-1.44515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.669302"
                                 y3="0.076941"
                                 z3="2.22101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.14777"
                                 y3="-0.78049"
                                 z3="1.901452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.622447"
                                 y3="-0.702169"
                                 z3="0.043552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.073958"
                                 y3="-2.105676"
                                 z3="0.990832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.206111"
                                 y3="-0.987507"
                                 z3="0.104158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9709"
                                 y3="-0.893455"
                                 z3="0.753023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.208358"
                                 y3="1.750016"
                                 z3="0.133008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.64584"
                                 y3="0.913975"
                                 z3="1.647688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.58658"
                                 y3="-1.049278"
                                 z3="0.30503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.429538"
                                 y3="0.519212"
                                 z3="0.011177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C9H17BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.375672 0.000000 4.857381 2.341469 0.000000 3.377328 2.343554 2.354343 0.000000 5.966722 2.865181 1.479483 3.743009 0.000000 6.459815 4.197239 2.485571 4.754711 1.549916 0.000000 7.267635 3.644281 2.514925 4.566312 1.554560 2.551826 0.000000 7.245542 5.262729 3.118186 5.292411 2.578245 1.550035 2.988388 0.000000 7.968665 4.825604 3.134640 5.115664 2.576229 2.986018 1.546956 2.557218 0.000000 8.346175 5.716953 3.726273 5.904479 3.010894 2.558277 2.556412 1.548361 1.548707 0.000000 4.038997 1.271063 1.390895 1.405228 2.504666 3.702386 3.406346 4.501670 4.253613 5.057221 0.000000 2.971089 2.834692 3.712694 1.458095 4.988157 6.067766 5.779884 6.721843 6.454809 7.326525 2.488908 0.000000 2.030020 4.090593 4.715773 2.511759 6.045585 6.881310 7.026204 7.487260 7.613242 8.297899 3.661843 1.532001 0.000000 5.793177 2.405678 2.068320 3.917735 1.104743 2.187940 2.176074 3.526183 3.514577 3.986389 2.539287 4.938008 6.009339 0.000000 5.770862 4.244608 2.683597 4.641474 2.186272 1.106578 3.510908 2.202422 3.994309 3.523826 3.721147 5.874442 6.475085 2.539153 0.000000 7.291339 4.775815 3.418862 5.695612 2.164643 1.108180 2.815652 2.173449 3.382118 2.823340 4.521185 6.943451 7.803388 2.455590 1.781577 0.000000 8.035727 4.278048 3.442951 5.533430 2.171723 2.825636 1.109520 3.394908 2.181461 2.834290 4.273058 6.682727 7.933354 2.443851 3.829110 2.635977 0.000000 7.209055 3.245012 2.714062 4.290566 2.180804 3.503289 1.105581 3.991927 2.199938 3.521768 3.186397 5.341085 6.718982 2.511526 4.340576 3.816765 1.781178 0.000000 6.695786 5.184141 2.868547 4.729162 2.893280 2.200003 3.428625 1.111921 2.855132 2.182830 4.211025 6.175639 6.830695 3.908247 2.530158 3.100273 4.100766 4.256869 0.000000 7.833785 6.206355 4.104916 6.214204 3.528426 2.186851 3.988240 1.106908 3.518516 2.194259 5.463175 7.628239 8.269793 4.351889 2.537620 2.488675 4.213265 5.035638 1.769758 0.000000 8.952935 5.572324 4.128004 5.956894 3.530606 3.989640 2.187644 3.517510 1.106918 2.192727 5.115505 7.225250 8.464016 4.342339 5.040317 4.205770 2.501535 2.543093 3.860472 4.360675 0.000000 7.490737 4.686735 2.861133 4.495835 2.867019 3.406510 2.182367 2.846635 1.110095 2.185660 3.902813 5.844148 6.954601 3.872506 4.239996 4.072633 3.095116 2.509196 2.695712 3.858739 1.775489 0.000000 9.063202 6.204787 4.441977 6.723842 3.412274 2.835189 2.832594 2.177730 2.179903 1.109770 5.727807 8.109500 9.123676 4.194356 3.845519 2.648259 2.658844 3.845932 3.091638 2.496688 2.501364 3.095473 0.000000 8.995828 6.614049 4.509660 6.513438 4.019480 3.519723 3.518446 2.193497 2.195273 1.107342 5.838706 7.953184 8.864191 5.042033 4.369179 3.833451 3.844244 4.368221 2.494561 2.541412 2.537893 2.509094 1.779891 0.000000 4.950736 3.246924 1.020452 2.524744 2.157771 2.657884 3.034563 2.808646 3.161258 3.538082 2.099307 3.977099 4.783162 2.961012 2.779988 3.726882 4.016595 3.359529 2.222048 3.744916 4.196165 2.653896 4.425959 4.122710 0.000000 3.644317 3.251827 2.531196 1.020626 4.009866 4.804966 4.795766 5.059958 5.043497 5.708627 2.113005 2.145768 2.779391 4.419858 4.680482 5.839876 5.832828 4.648430 4.317665 5.933640 5.908344 4.277276 6.634166 6.169793 2.273598 0.000000 3.136970 2.312589 3.865958 2.061658 4.912748 6.081052 5.721338 6.953637 6.633177 7.540888 2.494221 1.103534 2.189049 4.623492 5.890976 6.830150 6.497702 5.225822 6.566883 7.864307 7.379779 6.182149 8.206261 8.284585 4.376467 2.983900 0.000000 3.938859 3.473819 4.345670 2.131762 5.616923 6.801608 6.163602 7.334409 6.737800 7.760004 3.173030 1.114381 2.133808 5.634890 6.735102 7.680502 7.100622 5.576677 6.754340 8.297778 7.385162 6.041649 8.576114 8.315349 4.564607 2.621574 1.784547 0.000000 2.542674 4.802808 4.958089 2.802493 6.382008 7.099898 7.323610 7.491156 7.696310 8.310013 4.122058 2.211931 1.102678 6.522371 6.696241 8.100011 8.301978 7.078964 6.704109 8.234297 8.549792 6.926203 9.219275 8.751641 4.797296 2.658338 3.124922 2.557751 0.000000 2.553652 4.742666 5.693085 3.455062 6.972668 7.877721 7.908331 8.546009 8.566569 9.322135 4.530708 2.183800 1.101373 6.838400 7.470818 8.758730 8.784148 7.510067 7.915260 9.341012 9.373785 7.916942 10.125968 9.907886 5.834328 3.808956 2.542314 2.452669 1.804741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2344726 0.2036525 0.1905352</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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6216 NPrTT= 30444 LenC2= 5799 LenP2D= 19343.</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= 165 RedAO= T EigKep= 1.98D-03 NBF= 165</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">-550.174117657906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.155258829918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018858827988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.391925909209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236667079291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.394156025707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002230116499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.479205817566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085049791858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.495861221178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016655403612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496206700734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345479556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496319942001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113241268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496324747866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004805865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496324917522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496324961866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496324965436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496324965673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.496324965691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-550.496324966</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.393978249100e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.947883400177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.022624020167e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=96172690.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102265 IEndB=      102265 NGot=   402653184 MDV=   308767560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308767560 LenY=   308739894</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=  13695 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">-2.07408597e-02 -1.12729824e+00 4.01962621e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039036225 -0.032053445 -0.058502218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002731165 0.066178906 -0.014694509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052579622 0.032398426 0.045030966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003211150 0.005975479 -0.002502372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008409875 0.007858167 -0.006863303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255180 0.002562724 -0.008420810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847895 0.010525925 0.003272747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003082760 -0.005606203 -0.004164254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005379645 0.001386822 0.005031458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005164164 -0.005654144 0.003534333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003442538 -0.069849758 0.019710779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863895 0.013786519 0.015956183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025435636 -0.001206328 -0.003174988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088312 -0.010909287 0.007442826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630638 0.001401726 0.000635774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001703137 0.000199646 0.001240508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956759 -0.001040731 -0.001461456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226918 -0.000598971 -0.001758252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826490 -0.001599616 0.002177053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635943 -0.000436307 -0.000291861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000438410 0.000230890 0.000521640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002560581 -0.002300724 0.000965280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019865 0.001860703 -0.001162783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000582753 -0.001266377 0.000542324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005663587 -0.001223188 -0.002101066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002521675 -0.000467220 -0.000066880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004373075 -0.008591756 0.003237207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859551 0.000746390 -0.004498615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000495005 -0.003202773 0.001101664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000879067 0.000894503 -0.000737375</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069849758</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016271838</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">-550.581650640699</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581665328251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014687552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581665171613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581665392679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581665403401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581665406042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581665406156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581665406141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-550.581665406</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.389252387997e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.872155743230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.850606001397e+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=96172690.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102265 IEndB=      102265 NGot=   402653184 MDV=   308767560</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308767560 LenY=   308739894</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=  13695 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="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                     <array dataType="xsd:string" dictRef="x:label" size="165">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="165">-18.715388 -14.019471 -14.011995 -10.015582 -9.958846 -9.946093 -9.929919 -9.897871 -9.894308 -9.892787 -9.890857 -9.886188 -0.945451 -0.846213 -0.829975 -0.751318 -0.740590 -0.681442 -0.669107 -0.658315 -0.582310 -0.552654 -0.548710 -0.539973 -0.509245 -0.493050 -0.446419 -0.427236 -0.419668 -0.412637 -0.395557 -0.390904 -0.387522 -0.360890 -0.356889 -0.339575 -0.333044 -0.332210 -0.328885 -0.326842 -0.317433 -0.301527 -0.278653 -0.265338 -0.261141 -0.239604 -0.238638 -0.208483 -0.203544 -0.197805 -0.053208 0.017185 0.020636 0.041172 0.049724 0.062760 0.084004 0.094075 0.103287 0.108061 0.109762 0.116422 0.120658 0.126987 0.129949 0.138788 0.152329 0.154704 0.169158 0.175621 0.181744 0.184329 0.186309 0.190973 0.194610 0.203606 0.208609 0.212611 0.218354 0.228220 0.232487 0.235551 0.263292 0.273954 0.279868 0.287667 0.297196 0.301224 0.303534 0.308918 0.321886 0.329847 0.343981 0.348877 0.362716 0.366573 0.378770 0.403503 0.406856 0.407959 0.433174 0.439772 0.443702 0.461088 0.466365 0.478666 0.486712 0.489430 0.508086 0.512420 0.533529 0.537788 0.591927 0.599066 0.634534 0.667009 0.698298 0.710063 0.725142 0.798176 0.807181 0.820537 0.832809 0.860276 0.869076 0.905463 0.917194 0.942460 0.959719 0.975800 0.992640 1.016314 1.038625 1.054525 1.073565 1.090629 1.106071 1.108104 1.126582 1.142373 1.144295 1.168761 1.183653 1.191974 1.221061 1.279188 1.314126 1.367572 1.402438 1.427697 1.519796 1.701825 6.197874 22.383937 22.468461 22.484181 22.595380 22.598999 22.604017 22.662715 22.669215 22.678447 31.478980 31.517918 41.567649</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="165">29.118148 22.046455 22.045859 15.960586 15.958607 15.958658 15.959876 15.958558 15.957485 15.958627 15.958504 15.957520 2.314632 2.198018 1.836456 1.036679 1.254190 1.299583 1.397179 1.447542 1.482383 1.463607 1.377130 1.503423 1.442044 1.321882 1.239074 0.984008 1.048468 1.124294 1.011444 1.157007 1.268466 1.253819 1.392537 1.632522 1.308811 1.149688 1.490372 1.359540 1.204642 1.141820 1.125708 1.349267 1.342428 0.749511 0.730870 2.000364 2.267230 1.917098 1.280139 2.089256 1.006525 0.493075 0.496341 0.783317 1.152387 1.340991 1.021696 1.032522 1.182668 1.114173 1.056051 1.142599 1.196599 1.241786 1.112512 1.178677 1.419686 1.433276 1.326444 1.328345 1.409294 1.525371 1.391196 1.257832 1.304689 1.224898 1.174421 1.563705 1.287303 1.350644 1.454770 1.493589 1.340610 1.224524 1.503752 1.440148 1.531153 1.513312 1.432401 1.497454 1.517797 1.777208 1.630436 1.578545 2.558195 1.897361 2.145567 1.949940 2.148306 1.900229 2.462131 2.154484 1.470485 2.330445 1.832284 2.225116 2.248443 3.021357 1.882718 2.035137 2.175786 1.961373 2.404825 1.775776 1.982331 2.104777 1.807355 2.290362 2.750080 2.892717 2.609782 2.943247 2.854073 2.881024 2.956461 2.945708 3.037249 3.008429 2.981296 2.917583 2.859909 2.846019 2.811215 2.708074 2.594605 2.628399 2.706677 2.676772 2.789161 2.743277 2.754997 2.774181 2.695659 2.686296 2.688090 3.095829 3.687405 2.891472 3.607583 5.105339 3.012840 57.395811 57.416522 57.408253 57.405351 57.392474 57.408029 57.360284 57.387863 57.387176 80.072738 80.073838 105.846277</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.389252387997D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3087.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T23:54:28.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br O N N C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.033035 -0.190474 -0.446506 -0.367977 -0.045676 -0.434100 -0.422085 -0.423877 -0.411749 -0.382307 0.186327 -0.381634 -0.702330 0.257328 0.225035 0.205878 0.198794 0.241707 0.193278 0.213554 0.210997 0.185424 0.198459 0.202508 0.296176 0.283576 0.271210 0.241708 0.277431 0.286290</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="45">-9.94609 -9.92992 -9.89787 -9.89431 -9.89279 -9.89086 -9.88619 -0.94545 -0.84621 -0.82997 -0.75132 -0.74059 -0.68144 -0.66911 -0.65832 -0.58231 -0.55265 -0.54871 -0.53997 -0.50925 -0.49305 -0.44642 -0.42724 -0.41967 -0.41264 -0.39556 -0.39090 -0.38752 -0.36089 -0.35689 -0.33958 -0.33304 -0.33221 -0.32889 -0.32684 -0.31743 -0.30153 -0.27865 -0.26534 -0.26114 -0.23960 -0.23864 -0.20848 -0.20354 -0.19780</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.05321 0.01718 0.02064 0.04117 0.04972 0.06276 0.08400 0.09407 0.10329 0.10806 0.10976 0.11642 0.12066 0.12699 0.12995 0.13879 0.15233 0.15470 0.16916 0.17562 0.18174 0.18433 0.18631 0.19097 0.19461 0.20361 0.20861 0.21261 0.21835 0.22822 0.23249 0.23555 0.26329 0.27395 0.27987 0.28767 0.29720 0.30122 0.30353 0.30892 0.32189 0.32985 0.34398 0.34888 0.36272 0.36657 0.37877 0.40350 0.40686 0.40796 0.43317 0.43977 0.44370 0.46109 0.46637 0.47867 0.48671 0.48943 0.50809 0.51242 0.53353 0.53779 0.59193 0.59907 0.63453 0.66701 0.69830 0.71006 0.72514 0.79818 0.80718 0.82054 0.83281 0.86028 0.86908 0.90546 0.91719 0.94246 0.95972 0.97580 0.99264 1.01631 1.03863 1.05453 1.07356 1.09063 1.10607 1.10810 1.12658 1.14237 1.14429 1.16876 1.18365 1.19197 1.22106 1.27919 1.31413 1.36757 1.40244 1.42770 1.51980 1.70182 6.19787 22.38394 22.46846 22.48418 22.59538 22.59900 22.60402 22.66272 22.66922 22.67845 31.47898 31.51792 41.56765</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="165">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="165">-18.71539 -14.01947 -14.01199 -10.01558 -9.95885 -9.94609 -9.92992 -9.89787 -9.89431 -9.89279 -9.89086 -9.88619 -0.94545 -0.84621 -0.82997 -0.75132 -0.74059 -0.68144 -0.66911 -0.65832 -0.58231 -0.55265 -0.54871 -0.53997 -0.50925 -0.49305 -0.44642 -0.42724 -0.41967 -0.41264 -0.39556 -0.39090 -0.38752 -0.36089 -0.35689 -0.33958 -0.33304 -0.33221 -0.32889 -0.32684 -0.31743 -0.30153 -0.27865 -0.26534 -0.26114 -0.23960 -0.23864 -0.20848 -0.20354 -0.19780 -0.05321 0.01718 0.02064 0.04117 0.04972 0.06276 0.08400 0.09407 0.10329 0.10806 0.10976 0.11642 0.12066 0.12699 0.12995 0.13879 0.15233 0.15470 0.16916 0.17562 0.18174 0.18433 0.18631 0.19097 0.19461 0.20361 0.20861 0.21261 0.21835 0.22822 0.23249 0.23555 0.26329 0.27395 0.27987 0.28767 0.29720 0.30122 0.30353 0.30892 0.32189 0.32985 0.34398 0.34888 0.36272 0.36657 0.37877 0.40350 0.40686 0.40796 0.43317 0.43977 0.44370 0.46109 0.46637 0.47867 0.48671 0.48943 0.50809 0.51242 0.53353 0.53779 0.59193 0.59907 0.63453 0.66701 0.69830 0.71006 0.72514 0.79818 0.80718 0.82054 0.83281 0.86028 0.86908 0.90546 0.91719 0.94246 0.95972 0.97580 0.99264 1.01631 1.03863 1.05453 1.07356 1.09063 1.10607 1.10810 1.12658 1.14237 1.14429 1.16876 1.18365 1.19197 1.22106 1.27919 1.31413 1.36757 1.40244 1.42770 1.51980 1.70182 6.19787 22.38394 22.46846 22.48418 22.59538 22.59900 22.60402 22.66272 22.66922 22.67845 31.47898 31.51792 41.56765</array>
                        <matrix cols="165"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="165">0.00001 0.00012 -0.00009 -0.00007 -0.00008 -0.00021 -0.00008 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00399 0.02775 -0.03858 0.36971 0.25679 0.30014 -0.01491 0.20451 -0.16661 0.06076 -0.00904 0.00778 -0.04538 -0.02282 0.05009 0.01243 0.06029 0.02147 -0.02165 0.01407 -0.03083 -0.05302 -0.02354 0.04488 0.01927 0.00304 -0.00661 -0.02638 -0.04959 -0.00724 0.00005 0.00170 0.00055 0.00528 -0.00205 -0.00081 0.00042 0.00050 -0.17785 -0.00948 0.00172 -0.03533 -0.00611 0.00324 -0.00329 0.01116 -0.00493 -0.00601 -0.00273 -0.03710 0.05198 0.02124 0.03271 0.00657 -0.00974 0.00422 -0.00427 -0.00986 0.01406 -0.02103 0.01451 -0.00065 -0.01462 0.00088 0.00585 -0.00488 -0.00621 0.00508 -0.00238 0.00188 0.02494 -0.04114 0.02686 -0.05642 -0.00474 0.01217 0.00594 0.03160 0.00321 -0.00965 -0.02582 0.02063 -0.04109 0.01459 -0.07331 0.02494 -0.03075 0.09197 0.04257 -0.05789 0.05367 -0.00451 0.01575 0.00274 -0.00142 0.00674 -0.02998 -0.00682 -0.06394 -0.02418 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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="165">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="165">1.21351 0.76674 1.35374 1.35631 0.94088 0.55344 0.56316 0.19449 0.03072 0.02973 0.02520 1.13250 0.85924 0.96931 0.85758 1.27565 1.01356 1.09799 0.45967 0.23797 0.41209 1.15911 0.83122 0.81722 0.71517 0.96263 0.96939 1.19013 0.16720 0.13943 0.48518 1.15909 0.83129 0.81608 0.70178 0.95195 0.97648 1.19801 0.13820 0.17122 0.46384 1.17437 0.81414 0.72980 0.59244 0.78505 0.91394 0.88461 0.01048 0.08959 0.04950 1.17429 0.81422 0.72188 0.64671 0.90899 0.86602 0.88508 0.17547 0.08746 0.15302 1.17431 0.81421 0.72427 0.63106 0.89633 0.88140 0.87807 0.14956 0.13731 0.11853 1.17431 0.81427 0.72286 0.62257 0.88652 0.88033 0.88406 0.15812 0.14268 0.12376 1.17430 0.81428 0.72266 0.62344 0.89798 0.86967 0.88607 0.17639 0.09759 0.14677 1.17431 0.81428 0.72323 0.62172 0.88293 0.89789 0.87071 0.15366 0.14755 0.09230 1.17450 0.81448 0.79334 0.10657 0.84933 0.85945 0.78274 0.08809 0.05633 0.14400 1.17429 0.81431 0.73213 0.60628 0.78787 0.92587 0.93222 0.02537 0.13442 0.18411 1.17449 0.81415 0.73072 0.79566 0.93069 0.94743 0.70030 0.19052 0.23884 0.12072 0.51239 0.22542 0.51327 0.26703 0.51253 0.28905 0.51289 0.29376 0.51343 0.25977 0.51587 0.30974 0.51459 0.27570 0.51490 0.28038 0.51383 0.29251 0.51327 0.29112 0.51533 0.28392 0.49928 0.22104 0.49905 0.21855 0.50132 0.21138 0.50981 0.26629 0.51121 0.22469 0.50906 0.21105</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br O N N C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.027926 -0.315555 -0.436688 -0.407928 -0.043930 -0.433121 -0.405043 -0.409471 -0.409147 -0.378578 0.331183 -0.316871 -0.643510 0.262187 0.219698 0.198415 0.193355 0.226800 0.174392 0.209713 0.204724 0.193655 0.195612 0.200755 0.279683 0.282407 0.287301 0.223905 0.264097 0.279888</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">-3.00334172e-01 -1.46300989e+00 1.13494074e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7634 -3.7186 2.8847</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7679</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.0811 -94.5884 -92.1003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2408 13.1583 -0.4005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8421 -5.6651 -3.1771 -2.2408 13.1583 -0.4005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-84.1769 -32.3444 81.1030 -39.6405 7.7409 74.4536 -49.8674 -3.9590 32.6403 -1.6275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4765.0832 -626.5950 -781.0813 -140.6485 604.8198 -207.3769 -52.2728 380.2753 -45.3115 -909.7225 -1016.7241 -231.9982 -25.6585 138.5498 -64.5822</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">-550.5816654</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.922E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.362E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.5739203,-4.2118519,-2.3620685,-1.6659806,9.7829076,-0.297778</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H17Br1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3003342 -1.4630099 1.1349407</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.17815427"
                        y3="-0.25535461"
                        z3="-2.07574006">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004643 0.000010867 -0.000014826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001625 -0.000008952 -0.000000495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047553 -0.000004121 0.000019478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003043 0.000010517 -0.000005750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036360 -0.000005929 0.000018151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012651 -0.000011694 -0.000024920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021184 -0.000020371 -0.000030304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013502 -0.000000820 -0.000015334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007960 -0.000005988 0.000004543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000839 -0.000002757 -0.000001577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000027524 0.000029964 0.000021533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016858 0.000004010 0.000016583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031102 0.000018917 0.000025047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015380 -0.000004108 0.000005035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007140 0.000010205 -0.000002317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001184 -0.000002298 -0.000012157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009971 -0.000005040 0.000001756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011122 -0.000008611 0.000006506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004221 -0.000000476 -0.000010947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008199 -0.000001111 -0.000009794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004967 -0.000013999 -0.000008494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005320 -0.000006492 -0.000010229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002894 -0.000007914 -0.000008372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001627 -0.000010957 -0.000014354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008294 -0.000000186 -0.000009312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006698 0.000005594 0.000010810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011513 0.000003288 0.000012743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002256 -0.000002889 0.000015383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002490 0.000017097 0.000011664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005154 0.000014253 0.000009953</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.94085851"
                        y3="2.03241476"
                        z3="-0.22303117"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.24059187"
                        y3="0.01615159"
                        z3="-0.07696039"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.03732702"
                        y3="0.09622738"
                        z3="0.51261759"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.52148125"
                        y3="0.60035579"
                        z3="-0.53182185"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.25287528"
                        y3="-0.38344751"
                        z3="-1.48020691"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43783966"
                        y3="0.99174904"
                        z3="0.66139002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.80966724"
                        y3="-1.62369141"
                        z3="-0.73563552"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.98730137"
                        y3="-0.24501725"
                        z3="1.4107723"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.72070927"
                        y3="-1.2089174"
                        z3="0.44562907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.90718318"
                        y3="0.79146088"
                        z3="0.04991815"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.33667558"
                        y3="0.75339884"
                        z3="0.58916132"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.47502135"
                        y3="-0.02245731"
                        z3="-0.08109471"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.24661388"
                        y3="1.51810692"
                        z3="-1.08194766"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.57224948"
                        y3="-0.68685291"
                        z3="-2.2982588"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.10026127"
                        y3="0.15849149"
                        z3="-1.94528865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.28597027"
                        y3="1.58587144"
                        z3="0.26298469"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.87368252"
                        y3="1.65114606"
                        z3="1.3463949"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.97617363"
                        y3="-2.25125512"
                        z3="-0.3511607"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.36723331"
                        y3="-2.2647483"
                        z3="-1.44515049"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.66930167"
                        y3="0.0769406"
                        z3="2.22101014"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.14777012"
                        y3="-0.7804896"
                        z3="1.90145246"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.62244678"
                        y3="-0.70216905"
                        z3="0.04355246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.07395818"
                        y3="-2.10567638"
                        z3="0.99083167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20611089"
                        y3="-0.9875065"
                        z3="0.10415836"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.97089991"
                        y3="-0.89345475"
                        z3="0.75302335"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.20835803"
                        y3="1.75001599"
                        z3="0.13300796"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64583978"
                        y3="0.91397535"
                        z3="1.64768782"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.5865802"
                        y3="-1.0492784"
                        z3="0.30502991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.42953812"
                        y3="0.51921236"
                        z3="0.01117671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.0130999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H17BrN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.17815"
                        y3="-0.25536"
                        z3="-2.07574"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.94086"
                        y3="2.03241"
                        z3="-0.22303"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.24059"
                        y3="0.01615"
                        z3="-0.07696"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.03733"
                        y3="0.09623"
                        z3="0.51262"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.52148"
                        y3="0.60036"
                        z3="-0.53182"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.25287"
                        y3="-0.38345"
                        z3="-1.48021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43784"
                        y3="0.99175"
                        z3="0.66139"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.80967"
                        y3="-1.62369"
                        z3="-0.73564"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9873"
                        y3="-0.24502"
                        z3="1.41077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.72071"
                        y3="-1.20892"
                        z3="0.44563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.90718"
                        y3="0.79146"
                        z3="0.04992"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.33668"
                        y3="0.7534"
                        z3="0.58916"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.47502"
                        y3="-0.02246"
                        z3="-0.0811"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.24661"
                        y3="1.51811"
                        z3="-1.08195"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.57225"
                        y3="-0.68685"
                        z3="-2.29826"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.10026"
                        y3="0.15849"
                        z3="-1.94529"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.28597"
                        y3="1.58587"
                        z3="0.26299"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.87368"
                        y3="1.65115"
                        z3="1.3464"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.97617"
                        y3="-2.25126"
                        z3="-0.35116"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.36723"
                        y3="-2.26475"
                        z3="-1.44515"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.6693"
                        y3="0.07694"
                        z3="2.22101"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.14777"
                        y3="-0.78049"
                        z3="1.90145"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.62245"
                        y3="-0.70217"
                        z3="0.04355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.07396"
                        y3="-2.10568"
                        z3="0.99083"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20611"
                        y3="-0.98751"
                        z3="0.10416"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9709"
                        y3="-0.89346"
                        z3="0.75302"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.20836"
                        y3="1.75002"
                        z3="0.13301"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64584"
                        y3="0.91398"
                        z3="1.64769"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.58658"
                        y3="-1.04928"
                        z3="0.30503"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.42954"
                        y3="0.51921"
                        z3="0.01118"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C9H17BrN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.0130999999999</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/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/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-11825.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=000255814-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000281 0.000088 0.114329 0.031460</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.654726e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">797.5882510124</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">165</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">375</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">165</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.178154"
                                 y3="-0.255355"
                                 z3="-2.07574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.940859"
                                 y3="2.032415"
                                 z3="-0.223031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.240592"
                                 y3="0.016152"
                                 z3="-0.07696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.037327"
                                 y3="0.096227"
                                 z3="0.512618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.521481"
                                 y3="0.600356"
                                 z3="-0.531822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.252875"
                                 y3="-0.383448"
                                 z3="-1.480207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.43784"
                                 y3="0.991749"
                                 z3="0.66139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.809667"
                                 y3="-1.623691"
                                 z3="-0.735636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.987301"
                                 y3="-0.245017"
                                 z3="1.410772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.720709"
                                 y3="-1.208917"
                                 z3="0.445629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.907183"
                                 y3="0.791461"
                                 z3="0.049918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.336676"
                                 y3="0.753399"
                                 z3="0.589161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.475021"
                                 y3="-0.022457"
                                 z3="-0.081095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.246614"
                                 y3="1.518107"
                                 z3="-1.081948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.572249"
                                 y3="-0.686853"
                                 z3="-2.298259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.100261"
                                 y3="0.158491"
                                 z3="-1.945289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.28597"
                                 y3="1.585871"
                                 z3="0.262985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.873683"
                                 y3="1.651146"
                                 z3="1.346395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.976174"
                                 y3="-2.251255"
                                 z3="-0.351161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.367233"
                                 y3="-2.264748"
                                 z3="-1.44515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.669302"
                                 y3="0.076941"
                                 z3="2.22101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.14777"
                                 y3="-0.78049"
                                 z3="1.901452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.622447"
                                 y3="-0.702169"
                                 z3="0.043552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.073958"
                                 y3="-2.105676"
                                 z3="0.990832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.206111"
                                 y3="-0.987507"
                                 z3="0.104158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9709"
                                 y3="-0.893455"
                                 z3="0.753023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.208358"
                                 y3="1.750016"
                                 z3="0.133008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.64584"
                                 y3="0.913975"
                                 z3="1.647688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.58658"
                                 y3="-1.049278"
                                 z3="0.30503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.429538"
                                 y3="0.519212"
                                 z3="0.011177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C9H17BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.375672 0.000000 4.857381 2.341470 0.000000 3.377328 2.343554 2.354343 0.000000 5.966721 2.865181 1.479483 3.743009 0.000000 6.459814 4.197240 2.485571 4.754711 1.549917 0.000000 7.267635 3.644282 2.514925 4.566313 1.554560 2.551826 0.000000 7.245541 5.262729 3.118186 5.292410 2.578245 1.550034 2.988388 0.000000 7.968665 4.825604 3.134640 5.115664 2.576229 2.986018 1.546955 2.557218 0.000000 8.346174 5.716953 3.726273 5.904479 3.010894 2.558277 2.556411 1.548361 1.548706 0.000000 4.038997 1.271063 1.390895 1.405228 2.504666 3.702386 3.406346 4.501669 4.253612 5.057221 0.000000 2.971089 2.834692 3.712694 1.458095 4.988157 6.067766 5.779884 6.721843 6.454809 7.326525 2.488909 0.000000 2.030020 4.090592 4.715773 2.511759 6.045584 6.881309 7.026204 7.487259 7.613242 8.297898 3.661843 1.532000 0.000000 5.793177 2.405679 2.068321 3.917736 1.104743 2.187940 2.176074 3.526182 3.514577 3.986389 2.539287 4.938009 6.009339 0.000000 5.770861 4.244609 2.683598 4.641474 2.186272 1.106578 3.510908 2.202421 3.994309 3.523826 3.721146 5.874442 6.475084 2.539153 0.000000 7.291338 4.775816 3.418862 5.695612 2.164643 1.108180 2.815652 2.173448 3.382118 2.823340 4.521185 6.943451 7.803388 2.455590 1.781577 0.000000 8.035726 4.278048 3.442950 5.533430 2.171723 2.825636 1.109519 3.394907 2.181460 2.834289 4.273057 6.682727 7.933353 2.443851 3.829110 2.635977 0.000000 7.209056 3.245013 2.714062 4.290566 2.180804 3.503290 1.105581 3.991926 2.199937 3.521767 3.186397 5.341085 6.718982 2.511526 4.340577 3.816765 1.781177 0.000000 6.695785 5.184142 2.868548 4.729162 2.893280 2.200003 3.428625 1.111921 2.855132 2.182830 4.211025 6.175640 6.830695 3.908247 2.530158 3.100273 4.100765 4.256869 0.000000 7.833784 6.206355 4.104916 6.214204 3.528426 2.186850 3.988240 1.106907 3.518516 2.194258 5.463174 7.628239 8.269792 4.351888 2.537620 2.488674 4.213264 5.035637 1.769757 0.000000 8.952935 5.572324 4.128004 5.956894 3.530607 3.989640 2.187644 3.517510 1.106918 2.192727 5.115505 7.225251 8.464016 4.342339 5.040318 4.205770 2.501535 2.543093 3.860472 4.360675 0.000000 7.490737 4.686736 2.861133 4.495835 2.867019 3.406510 2.182367 2.846635 1.110095 2.185659 3.902813 5.844148 6.954600 3.872506 4.239996 4.072633 3.095115 2.509196 2.695711 3.858738 1.775490 0.000000 9.063201 6.204788 4.441977 6.723842 3.412274 2.835189 2.832594 2.177730 2.179904 1.109771 5.727808 8.109501 9.123676 4.194356 3.845520 2.648259 2.658843 3.845932 3.091638 2.496688 2.501364 3.095473 0.000000 8.995827 6.614049 4.509659 6.513438 4.019480 3.519722 3.518445 2.193498 2.195273 1.107343 5.838706 7.953185 8.864190 5.042033 4.369179 3.833451 3.844243 4.368220 2.494561 2.541412 2.537893 2.509093 1.779891 0.000000 4.950735 3.246925 1.020453 2.524744 2.157771 2.657883 3.034564 2.808645 3.161258 3.538082 2.099308 3.977100 4.783162 2.961013 2.779988 3.726882 4.016595 3.359530 2.222048 3.744916 4.196165 2.653896 4.425959 4.122709 0.000000 3.644316 3.251827 2.531196 1.020626 4.009866 4.804966 4.795767 5.059958 5.043497 5.708627 2.113006 2.145769 2.779391 4.419858 4.680482 5.839876 5.832828 4.648430 4.317666 5.933639 5.908344 4.277276 6.634166 6.169793 2.273598 0.000000 3.136971 2.312588 3.865957 2.061658 4.912748 6.081052 5.721338 6.953637 6.633176 7.540888 2.494221 1.103534 2.189049 4.623492 5.890976 6.830150 6.497702 5.225823 6.566884 7.864306 7.379779 6.182149 8.206261 8.284585 4.376467 2.983900 0.000000 3.938859 3.473819 4.345670 2.131762 5.616923 6.801608 6.163602 7.334409 6.737800 7.760004 3.173030 1.114382 2.133808 5.634891 6.735102 7.680502 7.100622 5.576678 6.754341 8.297778 7.385163 6.041649 8.576115 8.315349 4.564608 2.621574 1.784548 0.000000 2.542674 4.802808 4.958089 2.802493 6.382008 7.099898 7.323610 7.491155 7.696309 8.310012 4.122058 2.211930 1.102678 6.522371 6.696241 8.100010 8.301977 7.078964 6.704109 8.234296 8.549792 6.926202 9.219275 8.751641 4.797296 2.658338 3.124921 2.557750 0.000000 2.553652 4.742665 5.693085 3.455062 6.972668 7.877721 7.908331 8.546009 8.566568 9.322135 4.530708 2.183800 1.101373 6.838400 7.470817 8.758730 8.784148 7.510068 7.915260 9.341012 9.373786 7.916941 10.125968 9.907886 5.834328 3.808955 2.542314 2.452669 1.804741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H17BrN2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.541436"
                                 y3="-0.918147"
                                 z3="0.130379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.09556"
                                 y3="1.44278"
                                 z3="1.433631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.183371"
                                 y3="0.189999"
                                 z3="-0.07546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.918429"
                                 y3="1.031218"
                                 z3="-0.72177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.309446"
                                 y3="-0.00653"
                                 z3="0.863796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.868017"
                                 y3="-1.446775"
                                 z3="0.737564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.4390"
                                 y3="1.038572"
                                 z3="0.643506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.62797"
                                 y3="-1.674985"
                                 z3="-0.593976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.192656"
                                 y3="0.817288"
                                 z3="-0.689201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.748696"
                                 y3="-0.624672"
                                 z3="-0.789516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.053631"
                                 y3="0.916147"
                                 z3="0.28646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.201254"
                                 y3="1.66908"
                                 z3="-0.450598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.418278"
                                 y3="0.841043"
                                 z3="-0.875137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.881136"
                                 y3="0.143308"
                                 z3="1.871048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.044131"
                                 y3="-2.17661"
                                 z3="0.851876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.570794"
                                 y3="-1.614254"
                                 z3="1.577871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.154219"
                                 y3="0.954761"
                                 z3="1.487584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.002936"
                                 y3="2.053561"
                                 z3="0.687723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.925648"
                                 y3="-1.624178"
                                 z3="-1.454517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.05153"
                                 y3="-2.697515"
                                 z3="-0.610493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.015352"
                                 y3="1.551774"
                                 z3="-0.783914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.502681"
                                 y3="1.007736"
                                 z3="-1.537714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.519565"
                                 y3="-0.771031"
                                 z3="-0.004703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.251477"
                                 y3="-0.777182"
                                 z3="-1.764278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.235373"
                                 y3="-0.258428"
                                 z3="-0.990628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.755997"
                                 y3="0.623514"
                                 z3="-1.64322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.21978"
                                 y3="1.882245"
                                 z3="0.631993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.285621"
                                 y3="2.646416"
                                 z3="-0.979316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.396855"
                                 y3="0.552112"
                                 z3="-1.939072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.355765"
                                 y3="1.373157"
                                 z3="-0.649319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C9H17BrN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.0130999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2344725 0.2036525 0.1905353</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= 6216 NPrTT= 30444 LenC2= 5799 LenP2D= 19343.</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= 165 RedAO= T EigKep= 1.98D-03 NBF= 165</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">-550.262144416786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.032657923685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.229486493101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.394278402854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361620479169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.507282635732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113004232878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.547729273447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040446637715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.579033747635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031304474188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581400631829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002366884193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581541364519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140732690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581553975426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012610907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581554767989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000792563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581554935859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581554947875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581554948397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581554948426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-550.581554948441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-550.581554948</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">5.389257683952e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.872155835876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.850602615196e+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=96172966.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102541 IEndB=      102541 NGot=   402653184 MDV=   308767284</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308767284 LenY=   308739618</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=  13695 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652715 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=96079356.</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= 13695 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 0 Test12= 6.18D-15 1.08D-09 XBig12= 1.31D+02 4.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 92 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.18D-15 1.08D-09 XBig12= 3.62D+01 1.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.18D-15 1.08D-09 XBig12= 1.09D-01 5.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.18D-15 1.08D-09 XBig12= 5.38D-05 8.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.18D-15 1.08D-09 XBig12= 2.68D-09 7.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.18D-15 1.08D-09 XBig12= 1.80D-13 7.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 410 with 93 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 126.01 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">146.612 -5.780 123.496 1.911 -6.283 107.916</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">192.432 -10.430 204.148 4.902 -8.313 201.443</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">PT1315.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T00:00:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.71539 -14.01948 -14.01201 -10.01558 -9.95886 -9.94611 -9.92990 -9.89786 -9.89429 -9.89278 -9.89084 -9.88617 -0.94546 -0.84622 -0.82998 -0.75133 -0.74058 -0.68146 -0.66911 -0.65832 -0.58232 -0.55266 -0.54871 -0.53998 -0.50925 -0.49305 -0.44643 -0.42719 -0.41968 -0.41264 -0.39555 -0.39090 -0.38753 -0.36090 -0.35690 -0.33958 -0.33305 -0.33221 -0.32889 -0.32685 -0.31745 -0.30153 -0.27865 -0.26534 -0.26114 -0.23963 -0.23867 -0.20849 -0.20355 -0.19782</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.05323 0.01718 0.02056 0.04119 0.04966 0.06270 0.08399 0.09410 0.10329 0.10806 0.10974 0.11642 0.12062 0.12699 0.12993 0.13879 0.15231 0.15471 0.16915 0.17561 0.18174 0.18433 0.18630 0.19097 0.19460 0.20361 0.20861 0.21261 0.21836 0.22823 0.23248 0.23556 0.26330 0.27393 0.27987 0.28766 0.29720 0.30123 0.30353 0.30892 0.32190 0.32983 0.34395 0.34889 0.36276 0.36660 0.37878 0.40353 0.40689 0.40796 0.43322 0.43983 0.44371 0.46109 0.46634 0.47868 0.48675 0.48943 0.50811 0.51247 0.53351 0.53786 0.59196 0.59907 0.63457 0.66700 0.69830 0.71009 0.72513 0.79819 0.80720 0.82053 0.83294 0.86027 0.86906 0.90543 0.91719 0.94249 0.95972 0.97580 0.99263 1.01631 1.03861 1.05452 1.07356 1.09061 1.10607 1.10811 1.12659 1.14238 1.14434 1.16877 1.18365 1.19198 1.22106 1.27919 1.31416 1.36758 1.40243 1.42769 1.51981 1.70184 6.19790 22.38394 22.46847 22.48417 22.59538 22.59899 22.60403 22.66273 22.66922 22.67846 31.47897 31.51791 41.56765</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Br O N N C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.028056 -0.315575 -0.437061 -0.408047 -0.042871 -0.433213 -0.405534 -0.409950 -0.409124 -0.378209 0.331404 -0.316989 -0.643405 0.262081 0.219692 0.198369 0.193371 0.226835 0.174449 0.209771 0.204717 0.193624 0.195547 0.200735 0.279706 0.282419 0.287349 0.223953 0.264103 0.279911</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Br O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.028056 -0.315575 -0.157356 -0.125628 0.219210 -0.015152 0.014671 -0.025731 -0.010783 0.018073 0.331404 0.194313 -0.099392</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.02928805e-01 -1.44899230e-02 -1.77640869e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.46612196e+02 -5.78019204e+00 1.23495564e+02 1.91091819e+00 -6.28319117e+00 1.07916006e+02</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">-29.0340 -4.3987 -0.0005 -0.0004 -0.0003 3.4262 4.4645 22.6387 41.9872</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">-25.4377 21.1615 41.9307 64.2321 81.2239 137.1304 165.8004 216.8157 220.1612 253.8979 278.4884 307.4252 359.8963 385.2643 413.6337 461.6705 464.9821 489.8725 510.7986 539.7572 621.8848 707.6430 710.8253 776.5887 797.3536 827.0466 840.8845 861.8063 868.0660 914.7605 926.5657 956.3169 1003.5175 1016.6535 1025.0632 1045.5460 1055.4126 1088.1851 1115.2054 1135.0255 1150.6745 1154.0441 1193.2469 1213.8008 1226.1563 1242.3273 1259.8002 1271.5900 1277.4397 1304.4643 1321.3360 1330.3195 1336.7026 1346.3689 1353.5193 1356.4565 1368.9101 1440.7672 1455.2673 1458.5142 1461.9721 1464.4521 1471.8344 1473.6028 1482.6228 1501.5142 1633.3386 2922.9752 2947.6790 2966.1291 2968.4025 2976.3108 2983.4447 3025.1326 3028.5786 3036.0518 3040.4463 3041.8112 3045.5769 3051.5321 3069.7119 3125.1761 3546.4722 3554.4762</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.2516 7.3776 5.6048 5.3147 3.3264 2.8972 4.2434 2.3367 2.9199 2.2776 1.2644 2.9177 2.0296 2.5473 2.6546 2.6592 2.3235 2.3879 1.4739 3.2238 2.5201 4.5533 10.0557 1.4925 3.1538 1.8709 1.5592 2.4700 2.1014 2.0407 1.4266 2.5432 2.1601 1.9716 2.3612 1.4608 1.8713 1.7913 1.0544 2.1136 1.7606 1.6314 1.9744 1.2146 1.7326 1.3641 1.2699 1.2911 1.1586 1.6373 1.4582 1.3517 1.4199 1.4073 1.4161 1.4158 1.3588 1.1469 1.3210 1.1874 1.0900 1.1061 1.0842 1.0897 1.1747 2.0361 5.1490 1.0704 1.0678 1.0650 1.0612 1.0633 1.0620 1.0927 1.0955 1.0998 1.0597 1.0872 1.1010 1.1011 1.0884 1.1090 1.0773 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0016 0.0019 0.0058 0.0129 0.0129 0.0321 0.0687 0.0647 0.0834 0.0865 0.0578 0.1625 0.1549 0.2228 0.2676 0.3339 0.2960 0.3376 0.2266 0.5534 0.5742 1.3434 2.9936 0.5303 1.1814 0.7540 0.6496 1.0809 0.9330 1.0061 0.7216 1.3704 1.2817 1.2007 1.4618 0.9409 1.2281 1.2497 0.7726 1.6043 1.3735 1.2802 1.6564 1.0543 1.5347 1.2404 1.1875 1.2300 1.1139 1.6415 1.5000 1.4094 1.4948 1.5030 1.5285 1.5349 1.5003 1.4027 1.6483 1.4882 1.3727 1.3977 1.3838 1.3942 1.5213 2.7046 8.0933 5.3883 5.4661 5.5207 5.5095 5.5494 5.5694 5.8917 5.9204 5.9729 5.7716 5.9268 6.0172 6.0410 6.0425 6.3815 7.9833 8.0144</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">1.3553 0.3965 10.9575 6.3166 2.8236 0.9303 2.1561 4.6509 4.9468 1.2450 0.7408 18.3137 5.1867 1.6647 0.3673 12.0191 11.6679 7.1646 213.4321 4.6221 3.1059 0.5458 11.1030 0.8529 5.1288 6.3761 0.2535 8.0939 13.1569 11.8417 4.9002 18.7249 3.5990 6.3272 0.9079 0.8702 1.2600 0.7771 1.5953 24.6710 6.9633 2.6313 2.1066 82.5989 168.5821 34.1571 9.6247 17.7326 43.7224 17.8920 17.4948 1.3905 0.5414 0.6663 0.7047 8.0551 5.2214 19.4152 71.3533 25.6983 6.4059 45.4352 13.2837 12.2053 49.8778 530.7173 189.5796 64.4487 37.8199 29.7428 36.9376 23.3882 30.6038 74.2081 70.5718 34.5840 39.3688 18.8125 32.2359 81.8852 2.4617 14.4577 12.9942 8.8448</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.02 0.05 0.06 0.04 0.01 -0.11 -0.02 -0.14 -0.03 0.02 -0.08 -0.08 -0.04 -0.14 0.00 0.05 -0.09 -0.10 -0.11 -0.05 0.13 0.12 0.06 -0.09 -0.04 0.11 0.14 0.05 0.15 0.04 0.01 -0.06 -0.08 0.04 -0.02 -0.12 0.01 -0.02 -0.05 -0.08 -0.25 0.00 0.09 -0.16 -0.19 0.03 -0.12 -0.09 -0.13 -0.07 0.15 -0.18 -0.08 0.19 0.15 0.09 -0.12 0.18 0.09 -0.15 -0.09 0.17 0.22 -0.03 0.13 0.13 0.03 0.14 0.06 0.10 0.26 0.05 -0.04 -0.21 0.00 -0.01 -0.15 -0.06 0.05 0.05 -0.13 0.06 -0.06 -0.18 -0.01 -0.08 -0.03 0.03 0.02 -0.07 0.19 -0.01 0.05 -0.15 -0.06 -0.02 -0.07 0.09 -0.08 -0.03 0.17 -0.11 -0.13 -0.02 -0.03 -0.20 -0.05 -0.08 -0.06 -0.08 0.09 -0.15 -0.02 -0.05 -0.01 -0.04 0.11 -0.09 -0.07 0.05 -0.09 0.06 -0.06 -0.07 0.08 -0.10 -0.02 -0.04 -0.02 -0.18 -0.06 -0.04 -0.25 -0.01 -0.16 -0.25 -0.13 -0.05 -0.11 -0.16 0.12 -0.01 -0.05 0.12 -0.11 0.06 -0.08 -0.20 -0.04 -0.08 0.03 -0.08 0.18 0.03 0.04 0.09 -0.13 -0.15 0.08 -0.05 -0.04 0.07 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                        z3="1.901452"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.622447"
                        y3="-0.702169"
                        z3="0.043552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.073958"
                        y3="-2.105676"
                        z3="0.990832"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.206111"
                        y3="-0.987507"
                        z3="0.104158"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9709"
                        y3="-0.893455"
                        z3="0.753023"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.208358"
                        y3="1.750016"
                        z3="0.133008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64584"
                        y3="0.913975"
                        z3="1.647688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.58658"
                        y3="-1.049278"
                        z3="0.30503"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.429538"
                        y3="0.519212"
                        z3="0.011177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.0130999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h8,11-12H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:9.3,13.1/rA:30BrO1NNCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s1s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
