<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.29714"
                        y3="1.83546"
                        z3="-1.11081"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.43311"
                        y3="2.20706"
                        z3="1.09027"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.65048"
                        y3="0.81009"
                        z3="-1.2772"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.20976"
                        y3="-0.58302"
                        z3="0.15214"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.32987"
                        y3="-1.70981"
                        z3="0.71743"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.28961"
                        y3="0.05579"
                        z3="0.78215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6465"
                        y3="-0.43588"
                        z3="0.0472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01573"
                        y3="-0.30089"
                        z3="0.05806"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.79197"
                        y3="0.28759"
                        z3="-0.26896"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67831"
                        y3="-1.55411"
                        z3="0.67337"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26223"
                        y3="0.70498"
                        z3="0.58609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.38994"
                        y3="-1.44691"
                        z3="-0.58145"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.35665"
                        y3="0.24465"
                        z3="-0.23738"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.64708"
                        y3="0.81379"
                        z3="0.45167"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.77667"
                        y3="-1.30293"
                        z3="-0.68791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.41648"
                        y3="-0.1694"
                        z3="-0.17817"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.67396"
                        y3="0.54663"
                        z3="0.63436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.36087"
                        y3="-2.30342"
                        z3="1.04506"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.68736"
                        y3="1.47778"
                        z3="1.10054"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8906"
                        y3="-2.33623"
                        z3="-0.97283"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.36377"
                        y3="-2.08364"
                        z3="-1.17522"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.49754"
                        y3="-0.0537"
                        z3="-0.26615"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.04203"
                        y3="-0.34993"
                        z3="1.67455"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.90052"
                        y3="1.3233"
                        z3="1.38293"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.39244"
                        y3="-0.28219"
                        z3="0.74319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.82035"
                        y3="0.99362"
                        z3="-0.37113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 9 Br 1 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.49419999999986</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/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/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-8529.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=000179060.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 4 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 14 13 5 7 9 10 13 17 23 11 12 9 10 13 18 14 19 15 20 16 16 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8302 1.7225 1.2195 1.3713 1.4481 1.3924 1.3581 1.3948 1.4762 1.0111 1.404 1.4036 1.3967 1.4363 1.4775 1.0796 1.3956 1.092 1.3982 1.0924 1.3983 1.3979 1.0916 1.0908 1.1022 1.1023 1.1101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 5 7 4 13 13 17 4 4 11 9 9 10 1 1 4 5 5 8 7 7 14 7 7 15 3 3 6 2 2 11 12 12 16 14 14 15 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 9 9 10 17 23 23 11 12 12 10 13 13 4 8 8 8 18 18 14 19 19 15 20 20 6 8 8 11 16 16 16 21 21 15 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">120.2527 110.8138 128.9296 106.4478 120.601 122.3909 116.8343 119.3334 118.9988 121.665 105.1938 126.3556 128.3918 118.2557 134.5021 107.2236 110.3148 122.4793 127.1968 117.4885 121.6717 120.8374 119.0278 120.3144 120.6556 121.658 124.0798 114.2614 118.6971 118.9889 122.3137 120.6415 119.5866 119.7718 118.8524 120.469 120.6783 111.0421 110.5702 110.3797 109.196 107.7176 107.8335</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 9 5 5 9 9 5 5 7 7 4 4 17 17 23 23 13 13 13 23 23 23 4 4 12 12 4 4 11 11 10 10 13 13 9 9 13 13 9 9 10 10 7 7 19 19 7 7 20 20 2 2 11 11 12 12 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">5 5 7 7 7 7 9 9 9 9 10 10 13 13 13 13 17 17 17 17 17 17 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">10 10 11 12 11 12 1 8 1 8 8 18 3 8 3 8 24 25 26 24 25 26 14 19 14 19 15 20 15 20 1 4 1 4 5 18 5 18 3 6 3 6 2 16 2 16 16 21 16 21 15 22 15 22 14 22 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">179.9355 -0.7221 -125.3095 54.0953 55.4806 -125.1145 -177.8335 0.8223 1.4363 -179.9078 0.3447 179.324 -0.3379 179.9772 -175.3943 4.9208 -116.2822 122.3415 3.1083 59.0402 -62.3361 178.4307 -179.3777 1.181 1.2339 -178.2074 179.7439 -0.7984 -0.8657 178.592 177.7701 -0.5697 0.3768 -177.9631 0.1454 -178.7737 177.4669 -1.4521 39.3177 -141.0062 -137.4723 42.2038 179.5131 -0.7067 -1.0407 178.7395 -0.0672 -179.9915 -179.523 0.5527 179.6002 -0.1889 -0.1794 -179.9685 0.5765 -179.6349 -179.4994 0.2893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7626 NPrTT= 38318 LenC2= 6600 LenP2D= 21724.</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= 197 RedAO= T EigKep= 7.52D-04 NBF= 197</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 138</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00423 0.00675 0.00972 0.01131 0.01481 0.01598 0.01754 0.01778 0.01820 0.01959 0.02072 0.02086 0.02104 0.02107 0.02115 0.02116 0.02125 0.02133 0.04068 0.04672 0.05024 0.07144 0.07634 0.14438 0.15758 0.15969 0.15999 0.16000 0.16001 0.16005 0.16036 0.16075 0.17683 0.21951 0.21993 0.22680 0.23324 0.23915 0.24207 0.24632 0.24813 0.25003 0.25130 0.25354 0.26540 0.29386 0.30835 0.32663 0.33435 0.33456 0.34532 0.34626 0.34679 0.34730 0.34996 0.35212 0.36079 0.38031 0.38860 0.41523 0.41862 0.43377 0.45152 0.45550 0.45790 0.45887 0.46094 0.46379 0.48011 0.49399 0.52165 0.91615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.15844068D-07.</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">0.00209134 0.00000264 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000051 0.00000051</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">3.61770 3.44355 2.39862 2.66098 2.71537 2.63315 2.56830 2.63058 2.77150 1.92857 2.67315 2.67394 2.66298 2.70843 2.81819 2.05860 2.65743 2.06261 2.66378 2.06449 2.65956 2.67308 2.06841 2.06596 2.08994 2.08933 2.08184 2.05532 1.93746 2.28995 1.82054 2.12800 2.07662 2.07474 2.10531 2.06634 2.11085 1.81962 2.22499 2.23763 2.16484 2.23783 1.87873 1.96814 2.06981 2.24432 2.06043 2.11945 2.10312 2.08232 2.08169 2.11914 2.13757 2.15232 1.99322 2.06580 2.07824 2.13905 2.11089 2.08890 2.08338 2.06237 2.10549 2.11531 1.94506 1.94096 1.87463 1.90199 1.89607 1.90414 -3.13488 -0.02199 -2.43007 0.67226 0.74714 -2.43371 -3.05963 0.02242 0.04820 3.13025 0.01351 3.11312 0.02482 -3.10351 -3.02173 0.13312 -2.01182 2.14532 0.06302 1.03483 -1.09121 3.10967 3.13440 0.01340 0.03308 -3.08793 -3.12458 0.00825 -0.02238 3.11045 3.06573 -0.01305 -0.03201 -3.11079 -0.00053 -3.09495 3.09678 0.00236 0.42846 -2.72652 -2.65903 0.46917 3.13599 -0.02014 -0.02599 3.10107 -0.00226 -3.13767 -3.13489 0.01287 3.12344 -0.01302 -0.00352 -3.13997 0.01494 -3.13182 -3.13280 0.00362</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00006 0.00004 0.00027 -0.00005 -0.00006 -0.00004 0.00006 -0.00007 -0.00003 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00008 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00011 -0.00002 0.00003 -0.00008 0.00005 -0.00002 0.00000 0.00002 -0.00005 -0.00003 0.00007 -0.00004 0.00002 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00007 0.00009 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00013 -0.00003 0.00010 -0.00005 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00015 0.00002 -0.00011 0.00013 0.00003 0.00008 -0.00002 -0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">-0.00016 0.00025 -0.00004 0.00012 0.00000 -0.00013 0.00001 0.00002 -0.00001 -0.00003 0.00009 -0.00003 -0.00007 0.00005 -0.00005 -0.00004 -0.00008 -0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00017 0.00015 0.00001 -0.00026 -0.00007 0.00016 -0.00009 0.00001 -0.00001 0.00001 -0.00011 0.00023 -0.00017 0.00014 -0.00001 0.00000 0.00019 -0.00017 0.00003 -0.00016 0.00004 0.00012 0.00006 -0.00002 -0.00004 -0.00013 -0.00005 0.00018 -0.00009 -0.00014 0.00023 -0.00001 -0.00003 0.00004 -0.00012 0.00007 0.00005 0.00000 0.00003 0.00006 0.00000 -0.00004 -0.00005 0.00004 -0.00052 -0.00131 -0.00097 -0.00061 -0.00027 -0.00029 0.00192 -0.00095 0.00126 -0.00109 0.00004 0.00056 -0.00032 0.00065 -0.00023 -0.00028 -0.00031 -0.00030 -0.00036 -0.00038 -0.00038 0.00020 0.00020 -0.00015 -0.00015 -0.00020 -0.00024 0.00014 0.00010 -0.00007 -0.00240 0.00120 -0.00114 0.00222 0.00096 0.00096 -0.00031 -0.00033 0.00056 0.00123 0.00212 -0.00006 0.00008 -0.00005 0.00009 -0.00008 -0.00005 -0.00003 0.00000 0.00012 0.00005 -0.00002 -0.00010 0.00002 0.00010 -0.00001 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00042 -0.00027 0.00026 -0.00021 -0.00008 0.00012 0.00007 -0.00013 -0.00004 0.00006 -0.00015 0.00006 0.00019 -0.00007 0.00019 0.00008 0.00013 0.00005 0.00004 0.00001 0.00005 -0.00005 0.00000 0.00007 0.00000 -0.00001 -0.00004 0.00049 -0.00026 -0.00022 0.00038 0.00019 -0.00055 0.00036 -0.00004 0.00002 0.00002 0.00004 -0.00043 0.00041 -0.00018 0.00012 0.00007 -0.00024 0.00012 0.00017 0.00028 -0.00016 -0.00011 -0.00015 0.00003 0.00012 0.00018 -0.00011 -0.00007 0.00016 0.00026 -0.00043 0.00003 0.00012 -0.00015 0.00025 -0.00012 -0.00013 0.00008 -0.00007 -0.00023 -0.00003 0.00010 0.00015 -0.00034 -0.00023 0.00159 0.00144 0.00147 0.00131 0.00055 0.00061 0.00069 0.00074 -0.00023 0.00090 0.00019 -0.00014 0.00012 -0.00021 0.00102 0.00105 0.00105 0.00104 0.00107 0.00107 -0.00004 -0.00015 0.00012 0.00001 0.00012 0.00017 -0.00004 0.00001 -0.00066 -0.00071 -0.00119 -0.00124 0.00060 -0.00067 0.00111 -0.00016 -0.00225 -0.00191 -0.00290 -0.00256 0.00008 -0.00021 0.00019 -0.00010 0.00005 0.00002 0.00000 -0.00003 -0.00007 -0.00009 0.00022 0.00020 -0.00014 -0.00012 -0.00010 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00025 -0.00002 0.00022 -0.00009 -0.00008 -0.00001 0.00008 -0.00011 -0.00005 0.00003 -0.00006 0.00002 0.00012 -0.00002 0.00014 0.00004 0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00032 -0.00012 -0.00021 0.00012 0.00012 -0.00039 0.00027 -0.00003 0.00001 0.00003 -0.00007 -0.00020 0.00024 -0.00004 0.00011 0.00007 -0.00005 -0.00004 0.00019 0.00012 -0.00012 0.00000 -0.00009 0.00001 0.00008 0.00006 -0.00016 0.00011 0.00007 0.00012 -0.00020 0.00002 0.00009 -0.00010 0.00012 -0.00005 -0.00007 0.00008 -0.00004 -0.00017 -0.00003 0.00006 0.00010 -0.00030 -0.00076 0.00029 0.00047 0.00085 0.00104 0.00027 0.00253 -0.00026 0.00200 -0.00132 0.00094 0.00075 -0.00046 0.00078 -0.00043 0.00074 0.00075 0.00075 0.00068 0.00068 0.00069 0.00016 0.00005 -0.00003 -0.00015 -0.00008 -0.00008 0.00011 0.00011 -0.00073 -0.00311 0.00000 -0.00238 0.00282 0.00028 0.00207 -0.00047 -0.00258 -0.00135 -0.00167 -0.00044 0.00002 -0.00013 0.00014 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 -0.00005 0.00020 0.00010 -0.00012 -0.00002 -0.00011 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">3.61796 3.44354 2.39884 2.66089 2.71529 2.63313 2.56838 2.63047 2.77145 1.92860 2.67309 2.67396 2.66310 2.70841 2.81833 2.05864 2.65748 2.06264 2.66379 2.06450 2.65957 2.67306 2.06841 2.06599 2.08994 2.08932 2.08182 2.05564 1.93734 2.28973 1.82066 2.12812 2.07622 2.07501 2.10528 2.06635 2.11088 1.81955 2.22479 2.23787 2.16480 2.23794 1.87880 1.96809 2.06976 2.24451 2.06055 2.11933 2.10312 2.08224 2.08170 2.11922 2.13762 2.15217 1.99333 2.06588 2.07836 2.13885 2.11090 2.08899 2.08327 2.06250 2.10544 2.11523 1.94514 1.94092 1.87446 1.90196 1.89613 1.90424 -3.13517 -0.02275 -2.42979 0.67273 0.74799 -2.43267 -3.05936 0.02495 0.04793 3.13225 0.01219 3.11406 0.02557 -3.10397 -3.02096 0.13269 -2.01108 2.14607 0.06377 1.03551 -1.09053 3.11035 3.13457 0.01345 0.03305 -3.08807 -3.12466 0.00817 -0.02227 3.11056 3.06500 -0.01616 -0.03201 -3.11317 0.00230 -3.09467 3.09885 0.00189 0.42588 -2.72788 -2.66070 0.46873 3.13602 -0.02027 -0.02585 3.10105 -0.00229 -3.13771 -3.13493 0.01283 3.12348 -0.01307 -0.00332 -3.13987 0.01483 -3.13184 -3.13291 0.00361</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">0.000266 0.000046 0.009058 0.002092</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">-1.297064e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 4 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 14 13 5 7 9 10 13 17 23 11 12 9 10 13 18 14 19 15 20 16 16 21 22 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9144 1.8223 1.2693 1.4081 1.4369 1.3934 1.3591 1.392 1.4666 1.0206 1.4146 1.415 1.4092 1.4332 1.4913 1.0894 1.4063 1.0915 1.4096 1.0925 1.4074 1.4145 1.0946 1.0933 1.106 1.1056 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">5 5 7 4 13 13 17 4 4 11 9 9 10 1 1 4 5 5 8 7 7 14 7 7 15 3 3 6 2 2 11 12 12 16 14 14 15 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 9 9 10 17 23 23 11 12 12 10 13 13 4 8 8 8 18 18 14 19 19 15 20 20 6 8 8 11 16 16 16 21 21 15 22 22 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.7614 111.0083 131.2044 104.3094 121.9251 118.9813 118.8741 120.6255 118.3928 120.9427 104.2565 127.4827 128.2068 124.0364 128.2181 107.6433 112.7663 118.5912 128.5902 118.0538 121.4356 120.4999 119.3084 119.2718 121.4178 122.4735 123.319 114.2029 118.3618 119.0743 122.5588 120.945 119.6853 119.3688 118.1653 120.6358 121.1982 111.4438 111.2088 107.4084 108.9762 108.6367 109.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">7 9 5 5 9 9 5 5 7 7 4 4 17 17 23 23 13 13 13 23 23 23 4 4 12 12 4 4 11 11 10 10 13 13 9 9 13 13 9 9 10 10 7 7 19 19 7 7 20 20 2 2 11 11 12 12 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 5 7 7 7 7 9 9 9 9 10 10 13 13 13 13 17 17 17 17 17 17 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">10 10 11 12 11 12 1 8 1 8 8 18 3 8 3 8 24 25 26 24 25 26 14 19 14 19 15 20 15 20 1 4 1 4 5 18 5 18 3 6 3 6 2 16 2 16 16 21 16 21 15 22 15 22 14 22 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-179.6151 -1.2599 -139.2329 38.5176 42.808 -139.4415 -175.3039 1.2844 2.7615 179.3499 0.7741 178.3685 1.4222 -177.8179 -173.1325 7.6274 -115.2687 122.9177 3.6106 59.2916 -62.522 178.1709 179.5881 0.7676 1.8954 -176.9251 -179.0254 0.4728 -1.2823 178.2158 175.6536 -0.7477 -1.8338 -178.2351 -0.0301 -177.3275 177.4324 0.135 24.549 -156.2182 -152.3514 26.8814 179.6792 -1.1539 -1.4888 177.678 -0.1292 -179.7755 -179.6162 0.7375 178.9597 -0.7458 -0.2015 -179.907 0.8562 -179.44 -179.4964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.297135"
                                 y3="1.835458"
                                 z3="-1.110813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.433107"
                                 y3="2.207062"
                                 z3="1.090266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.650476"
                                 y3="0.810093"
                                 z3="-1.277203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.209764"
                                 y3="-0.583015"
                                 z3="0.152137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.329873"
                                 y3="-1.709812"
                                 z3="0.717433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.289609"
                                 y3="0.055792"
                                 z3="0.782148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.646504"
                                 y3="-0.435879"
                                 z3="0.047197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.015735"
                                 y3="-0.300889"
                                 z3="0.05806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.791974"
                                 y3="0.287589"
                                 z3="-0.268955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.67831"
                                 y3="-1.55411"
                                 z3="0.673371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.262232"
                                 y3="0.704978"
                                 z3="0.586089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.389938"
                                 y3="-1.446908"
                                 z3="-0.581446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.356651"
                                 y3="0.24465"
                                 z3="-0.237375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.647075"
                                 y3="0.813785"
                                 z3="0.451666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.776665"
                                 y3="-1.302926"
                                 z3="-0.687912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.416476"
                                 y3="-0.1694"
                                 z3="-0.178167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.673962"
                                 y3="0.546634"
                                 z3="0.634358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.360868"
                                 y3="-2.303417"
                                 z3="1.045063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.687363"
                                 y3="1.477782"
                                 z3="1.100535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.890595"
                                 y3="-2.33623"
                                 z3="-0.972827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.363773"
                                 y3="-2.083641"
                                 z3="-1.17522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.49754"
                                 y3="-0.053697"
                                 z3="-0.266149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.042034"
                                 y3="-0.349928"
                                 z3="1.67455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.900518"
                                 y3="1.323301"
                                 z3="1.382929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.392439"
                                 y3="-0.282189"
                                 z3="0.74319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.82035"
                                 y3="0.993619"
                                 z3="-0.371125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.49419999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.230490 0.000000 3.510549 8.538193 0.000000 2.775068 5.147936 4.345712 0.000000 3.989047 6.177935 4.621136 1.371291 0.000000 4.763440 8.989364 2.284379 4.587957 4.336018 0.000000 3.205884 3.979734 5.600400 1.448062 2.445033 6.001611 0.000000 2.980575 6.995915 2.385285 2.245282 2.293898 2.412888 3.664742 0.000000 1.830161 5.730038 3.075810 1.392390 2.275106 3.659508 2.563110 1.396723 0.000000 4.071870 7.188159 3.644672 2.186214 1.358112 3.069609 3.563274 1.436324 2.250650 0.000000 3.272281 2.687592 6.200244 2.461679 3.545063 6.586843 1.403952 4.426238 3.198982 4.543013 0.000000 4.274870 4.507844 6.485733 2.457156 3.025488 6.980963 1.403590 4.596986 3.637402 4.258720 2.451542 0.000000 3.557275 8.142114 1.219550 3.681856 3.727327 1.394814 5.057238 1.477481 2.565231 2.623323 5.697529 6.000253 0.000000 4.363708 1.722462 7.499550 3.722348 4.717551 7.979644 2.393228 5.784880 4.527840 5.832307 1.395600 2.785399 7.060515 0.000000 5.159859 3.989091 7.744323 3.734533 4.359381 8.310955 2.414486 5.925576 4.855690 5.627871 2.819267 1.398241 7.313151 2.407467 0.000000 5.206478 2.693839 8.200183 4.239883 5.069793 8.761782 2.791871 6.437890 5.229248 6.307849 2.447323 2.429304 7.784372 1.398328 1.397884 0.000000 5.798013 10.252693 2.796064 6.010564 5.801529 1.476212 7.409407 3.799084 4.971608 4.514408 7.937920 8.395170 2.494202 9.326654 9.720269 10.148391 0.000000 5.102654 8.155033 4.092671 3.219511 2.141179 3.058600 4.532380 2.259073 3.301724 1.079584 5.534813 5.094045 3.021403 6.794442 6.455501 7.209904 4.389540 0.000000 2.992695 2.840962 5.881494 2.707331 3.791670 6.152042 2.184786 4.238320 3.072324 4.550010 1.091950 3.446227 5.362154 2.168500 3.911018 3.434581 7.434613 5.539740 0.000000 4.712556 5.600198 6.379299 2.676658 2.860045 6.855409 2.170568 4.523799 3.817858 4.007339 3.437627 1.092436 5.893676 3.877757 2.169367 3.421507 8.253270 4.706155 4.345897 0.000000 6.089955 4.852563 8.521284 4.611892 5.074662 9.126307 3.404846 6.737752 5.746806 6.340699 3.910892 2.157318 8.118216 3.399337 1.091641 2.158984 10.533235 7.085108 5.002596 2.494268 0.000000 6.153099 2.843222 9.244164 5.330639 6.137499 9.843739 3.882619 7.524328 6.298767 7.390992 3.430614 3.420181 8.859263 2.166103 2.167918 1.090792 11.223804 8.278592 4.327898 4.326593 2.496500 0.000000 5.153487 8.871730 3.195593 4.522152 4.067616 1.011080 5.917358 2.592553 3.840121 2.835420 6.483930 6.903850 2.116301 7.872234 8.223228 8.660920 2.132841 2.653053 6.041193 6.793386 9.043481 9.739483 0.000000 6.154588 10.375475 3.521700 6.518009 6.377676 2.136011 7.863615 4.414160 5.467965 5.158489 8.224826 8.959045 3.203144 9.606424 10.238814 10.540661 1.102224 5.079012 7.594705 8.924304 11.113373 11.598763 2.517678 0.000000 6.713754 11.113473 3.576790 6.635429 6.228441 2.130174 8.070479 4.430044 5.719641 4.883203 8.712205 8.957755 3.233431 10.103365 10.319914 10.848699 1.102271 4.519962 8.276980 8.704737 11.073465 11.934931 2.529115 1.796900 0.000000 5.635755 10.427919 2.358604 6.254746 6.216014 2.133712 7.613959 4.041664 5.078728 4.973770 8.144182 8.567919 2.578499 9.504813 9.873053 10.304487 1.110055 4.984381 7.665895 8.420725 10.669230 11.366729 3.025279 1.786567 1.787923 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7021209 0.1747978 0.1565660</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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">16  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">17  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">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>
                     </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="197">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="197">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="197">1.21314 0.80575 1.36058 1.05268 1.27171 0.44997 0.24891 0.42865 0.01908 0.01369 0.01478 0.74381 1.22404 0.97438 1.00988 1.08827 0.92631 1.79935 1.78981 1.79981 0.22711 0.22790 0.22757 0.88566 0.76410 0.88600 0.86087 0.66833 0.89924 1.13243 0.85926 0.96956 0.84569 1.27883 1.04792 1.08706 0.42736 0.33023 0.25023 1.15925 0.83090 0.83555 0.72325 0.98857 0.97460 1.09812 0.12364 0.15467 0.34717 1.16000 0.83008 0.90580 0.81158 0.98491 0.94080 0.91465 0.07207 0.15723 0.25663 1.15917 0.83121 0.82555 0.69985 0.96462 1.14086 1.00152 0.13479 0.44540 0.18921 1.17435 0.81408 0.76632 0.29198 0.79130 0.93462 0.85909 -0.12749 -0.10841 0.07399 1.17424 0.81401 0.74951 0.41990 0.90581 0.88628 0.85980 -0.11938 -0.10273 0.15773 1.17434 0.81404 0.73994 0.71263 0.88601 0.82450 0.87090 0.13173 -0.02141 0.17122 1.17434 0.81415 0.76363 0.52535 0.86585 0.91109 0.83723 0.14456 0.17014 0.22935 1.17433 0.81399 0.75222 0.51872 0.91280 0.90718 0.81851 0.01970 0.20513 0.21154 1.17436 0.81406 0.75574 0.53842 0.92601 0.90582 0.79755 0.10160 0.17569 0.20268 1.17444 0.81399 0.78955 0.21812 0.89204 0.79286 0.84565 0.08740 0.14238 0.05132 1.17437 0.81396 0.75495 0.60956 0.92892 0.82916 0.84343 -0.01905 -0.00609 0.17980 1.17439 0.81414 0.75788 0.51182 0.92486 0.89768 0.79732 -0.00713 0.09673 0.20793 1.17436 0.81407 0.75406 0.52274 0.94826 0.87795 0.80220 0.16014 0.02449 0.16084 1.17424 0.81446 0.73067 0.69524 0.78199 0.93157 0.97604 0.08821 0.18975 0.23187 0.51503 0.20479 0.50963 0.18977 0.51060 0.21886 0.51552 0.24269 0.51266 0.22588 0.49996 0.18876 0.51265 0.25948 0.51282 0.25971 0.49966 0.22379</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2083 -1.4553 2.1201</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5800</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.9071 -114.0065 -116.8536</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1257 -19.3894 4.4662</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0153 -5.0841 -7.9312 -0.1257 -19.3894 4.4662</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.4832 -91.5662 -2.0828 -25.7794 -75.6880 34.4698 -27.1524 -33.2079 -12.8589 3.4725</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6034.4163 -1217.4867 -534.4176 -281.1879 -412.1859 -174.8963 10.8718 -122.1573 5.9669 -1341.4637 -1256.3060 -283.7885 38.3244 -68.8026 -43.6332</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.429206"
                                 y3="2.173828"
                                 z3="-0.994592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.64623"
                                 y3="2.324948"
                                 z3="0.750451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.614385"
                                 y3="1.358168"
                                 z3="-0.971219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.225129"
                                 y3="-0.450237"
                                 z3="0.136243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.335425"
                                 y3="-1.650323"
                                 z3="0.61416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.356147"
                                 y3="-0.074801"
                                 z3="0.714788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.656059"
                                 y3="-0.376372"
                                 z3="0.028055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.01292"
                                 y3="-0.121836"
                                 z3="0.105636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.768783"
                                 y3="0.47027"
                                 z3="-0.189903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.67566"
                                 y3="-1.425412"
                                 z3="0.59667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.347124"
                                 y3="0.800308"
                                 z3="0.400703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.35756"
                                 y3="-1.523269"
                                 z3="-0.413217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.368902"
                                 y3="0.46129"
                                 z3="-0.10724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.748246"
                                 y3="0.810364"
                                 z3="0.281137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.763367"
                                 y3="-1.478779"
                                 z3="-0.506631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.478044"
                                 y3="-0.305778"
                                 z3="-0.168674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.758792"
                                 y3="0.341916"
                                 z3="0.615346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.343329"
                                 y3="-2.230011"
                                 z3="0.902528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.818004"
                                 y3="1.672428"
                                 z3="0.789012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.798319"
                                 y3="-2.426984"
                                 z3="-0.666321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.311954"
                                 y3="-2.3612"
                                 z3="-0.85077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.567596"
                                 y3="-0.263776"
                                 z3="-0.248218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.083957"
                                 y3="-0.71483"
                                 z3="1.461657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.095425"
                                 y3="0.851802"
                                 z3="1.537203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.420035"
                                 y3="-0.522536"
                                 z3="0.420698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.833566"
                                 y3="1.049524"
                                 z3="-0.225703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.49419999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.369177 0.000000 3.288041 8.493326 0.000000 2.931323 5.255953 4.386191 0.000000 4.149820 6.374813 4.723984 1.408131 0.000000 4.837270 9.316806 2.333716 4.632899 4.319561 0.000000 3.449298 4.093912 5.637798 1.436914 2.435668 6.058810 0.000000 2.998120 7.123680 2.432020 2.262222 2.325695 2.421568 3.678616 0.000000 1.914405 5.800558 3.081602 1.393400 2.308945 3.739619 2.577629 1.409187 0.000000 4.127989 7.352221 3.737011 2.185397 1.359088 3.003850 3.538949 1.433238 2.243821 0.000000 3.397265 2.780780 6.142717 2.477230 3.639674 6.767445 1.414572 4.466251 3.188514 4.601633 0.000000 4.666110 4.626112 6.654185 2.449605 2.885102 6.960195 1.414990 4.618908 3.714577 4.158883 2.462029 0.000000 3.515963 8.273524 1.269296 3.715807 3.765808 1.392041 5.096098 1.491321 2.601448 2.631008 5.748556 6.068316 0.000000 4.575765 1.822250 7.488446 3.744658 4.779357 8.164114 2.418603 5.838736 4.554240 5.875118 1.406250 2.803922 7.136280 0.000000 5.581873 4.102200 7.918039 3.740363 4.252728 8.330038 2.437609 5.965036 4.943632 5.550057 2.832532 1.409610 7.402205 2.420947 0.000000 5.559828 2.791737 8.300615 4.266278 5.058667 8.881261 2.829714 6.499361 5.303951 6.301381 2.467476 2.457344 7.884588 1.407376 1.414535 0.000000 5.861082 10.593165 2.854547 6.055109 5.777709 1.466613 7.472674 3.808730 5.056193 4.449243 8.121704 8.391187 2.499591 9.524437 9.759368 10.287225 0.000000 5.163015 8.344143 4.242822 3.217416 2.109710 2.954930 4.493972 2.277851 3.311211 1.089362 5.606694 4.932446 3.051972 6.836468 6.312037 7.168073 4.285168 0.000000 2.912490 2.902781 5.719093 2.732958 3.963395 6.417044 2.191544 4.285133 3.015780 4.673253 1.091487 3.456726 5.401307 2.174150 3.923421 3.450547 7.694690 5.706015 0.000000 5.122216 5.718278 6.611936 2.650767 2.606855 6.731840 2.169655 4.520527 3.900136 3.829728 3.443130 1.092480 5.945996 3.896192 2.187695 3.453707 8.149809 4.433208 4.350121 0.000000 6.562451 4.963430 8.756430 4.618237 4.924378 9.100251 3.430110 6.777425 5.853875 6.230754 3.927070 2.170999 8.216741 3.414352 1.094553 2.172004 10.529779 6.883608 5.017851 2.521252 0.000000 6.516182 2.923653 9.352124 5.359528 6.124693 9.972150 3.922898 7.590098 6.379023 7.384307 3.453232 3.452229 8.966973 2.178079 2.190492 1.093259 11.375398 8.232438 4.345593 4.365974 2.517716 0.000000 5.266376 9.271582 3.230589 4.516078 3.955363 1.020558 5.926007 2.545512 3.888765 2.655753 6.691792 6.757357 2.087104 8.066180 8.126394 8.725432 2.153607 2.374486 6.401921 6.485440 8.862798 9.812217 0.000000 6.345375 10.870708 3.564288 6.603590 6.347460 2.135427 7.991962 4.434434 5.612627 5.060102 8.518857 8.994334 3.207900 9.923572 10.334633 10.772570 1.105950 4.896796 7.990968 8.827069 11.150755 11.851511 2.550695 0.000000 6.720376 11.431497 3.653238 6.651642 6.191269 2.132273 8.086954 4.436495 5.770194 4.832727 8.866420 8.873728 3.249007 10.256220 10.270152 10.916156 1.105626 4.446027 8.533393 8.505872 10.962340 12.009068 2.564729 1.800211 0.000000 5.573361 10.602156 2.361317 6.252045 6.182564 2.081201 7.628372 4.009888 5.097925 4.908135 8.208422 8.587722 2.536656 9.598188 9.928361 10.400452 1.101665 4.920367 7.743654 8.397971 10.721722 11.476575 3.003542 1.793182 1.798097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6682214 0.1727926 0.1469267</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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7626 NPrTT= 38318 LenC2= 6572 LenP2D= 21597.</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= 197 RedAO= T EigKep= 7.99D-04 NBF= 197</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197</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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26.</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">-1136.20435864384</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.54798791259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.656370731253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.17754736087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.629559448280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.48543571377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307888352904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.48681275723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001377043458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50496412715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018151369924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50632456088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001360433726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50651667040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192109523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50658506772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068397320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50661784732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032779595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663299639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015149074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663550965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002513263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663575219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663579716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663580320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663580329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663580331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50663580332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1136.50663580</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123928813881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.006913890883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.575204054884e+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=194211746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      137393 IEndB=      137393 NGot=   939524096 MDV=   749193448</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   749193448 LenY=   749154198</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=  19503 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">8.19597173e-02 -5.72557088e-01 8.34125690e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">35 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001681871 0.036441754 -0.021138058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021132797 0.037574160 0.017403668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012854136 0.033824992 -0.061020740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002520234 0.004236517 -0.000543340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406997 -0.028209280 0.011763699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013942844 0.006039882 -0.007345689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014740118 -0.003382375 0.001686416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176988 -0.002763631 0.002850019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005526629 -0.022425275 0.011743656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005911387 0.018103192 -0.006618526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005022061 -0.001089129 0.001358852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006967986 -0.007441924 -0.001952698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005741700 -0.027490427 0.054751118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010784318 -0.019770535 -0.009454333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004668208 -0.008270187 -0.004268618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007998168 -0.000864429 -0.001618852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023094 -0.000525348 -0.003259726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345137 -0.006625950 0.002474396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137896 -0.000509593 0.000246512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001878100 0.000449378 0.000257758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001337864 -0.001186731 -0.000880045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028709 0.000925222 0.000136308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007075106 -0.003381328 0.005647236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605005 0.001194844 0.002292520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002101713 -0.001437481 0.001158115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005913469 -0.003416321 0.004330352</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061020740</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014540051</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">-1136.52347919948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350916844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029968964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350770154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001466902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350944503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001743487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350947008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350948629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350948658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350948667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350948669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1136.52350949</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123223220928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.977500622316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.560930367615e+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=194211746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      137393 IEndB=      137393 NGot=   939524096 MDV=   749193448</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   749193448 LenY=   749154198</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=  19503 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="197">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197</array>
                     <array dataType="xsd:string" dictRef="x:label" size="197">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="197">-100.713460 -18.734714 -14.110266 -14.048561 -14.034072 -10.012338 -10.008593 -9.983996 -9.982453 -9.950755 -9.939928 -9.939238 -9.935740 -9.935199 -9.931422 -9.930541 -9.192454 -7.018300 -7.004455 -7.004080 -0.993255 -0.948436 -0.847390 -0.834857 -0.807512 -0.793232 -0.762483 -0.727081 -0.703718 -0.687728 -0.655342 -0.605657 -0.589567 -0.566347 -0.539072 -0.529486 -0.500904 -0.486145 -0.464192 -0.451374 -0.431136 -0.422346 -0.413247 -0.410434 -0.404226 -0.399866 -0.385364 -0.367862 -0.363010 -0.353757 -0.345819 -0.342470 -0.338739 -0.306439 -0.301349 -0.285852 -0.279454 -0.273182 -0.259332 -0.241670 -0.231255 -0.229867 -0.219473 -0.206669 -0.084029 -0.063576 -0.062739 -0.052857 -0.039808 -0.026028 0.040615 0.041298 0.047399 0.055739 0.062127 0.070188 0.089812 0.100199 0.105454 0.117098 0.122864 0.126830 0.138051 0.142613 0.147973 0.154348 0.167947 0.173388 0.192537 0.193019 0.204630 0.211578 0.229060 0.230992 0.246397 0.258304 0.260628 0.267001 0.273141 0.286604 0.294972 0.299447 0.315609 0.320347 0.328438 0.328897 0.339594 0.345026 0.351436 0.356745 0.359562 0.372623 0.376405 0.384237 0.386273 0.393769 0.400311 0.409944 0.422854 0.426378 0.432791 0.441880 0.465337 0.469264 0.479396 0.480058 0.493088 0.505504 0.520343 0.529093 0.544687 0.560813 0.566824 0.570023 0.597290 0.612610 0.619936 0.628316 0.642603 0.655022 0.670318 0.684397 0.689392 0.724532 0.751789 0.768738 0.794004 0.798946 0.822745 0.863866 0.875273 0.882696 0.890421 0.900936 0.906612 0.933091 0.955001 0.971757 1.005722 1.026532 1.029567 1.050040 1.060921 1.091244 1.109215 1.129396 1.141521 1.158936 1.187379 1.232547 1.281167 1.340440 1.418485 1.438590 1.455374 1.703566 5.865899 5.898983 5.899837 8.532270 8.834313 22.249359 22.309227 22.501189 22.530127 22.534306 22.563224 22.569126 22.615980 22.656387 22.684551 22.748632 31.457117 31.463220 31.476303 41.565030 217.706905</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.123223220928D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1879.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Oct  8 09:12:47 2017</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Cl O N N N C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.121061 -0.002448 -0.228566 -0.235715 -0.033748 -0.392171 0.530161 0.254827 -0.303885 -0.435688 -0.334121 -0.391924 0.192254 -0.109002 -0.175619 -0.239110 -0.614042 0.280184 0.300600 0.270543 0.241790 0.261459 0.311279 0.227870 0.227464 0.276547</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               size="197">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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</array>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Cl O N N N C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.124966 -0.050627 -0.264988 -0.236405 -0.032137 -0.384899 0.511030 0.263723 -0.282067 -0.416136 -0.329882 -0.379995 0.201676 -0.072428 -0.186708 -0.245119 -0.607652 0.268325 0.295854 0.276385 0.239732 0.262030 0.311808 0.228105 0.227144 0.278263</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.08683618e-01 -1.22741240e+00 7.40723482e-01</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1136.5235095</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.498E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.017E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.3825037,-3.8330218,-5.5494819,1.9076779,-12.1860461,2.5744282</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H9Br1Cl1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2086836 -1.2274124 0.7407235</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.42920582"
                        y3="2.17382781"
                        z3="-0.99459157">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028042 0.000052063 -0.000012189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019964 0.000031395 0.000016235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018940 0.000233521 -0.000143916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000017554 -0.000013918 0.000235871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000059724 0.000015854 -0.000008663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000094987 0.000090156 -0.000064443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031237 0.000078409 0.000046344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016527 0.000071627 0.000278350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000050626 -0.000193108 -0.000348175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000061825 0.000004993 -0.000223856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015506 -0.000042587 -0.000004581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021020 -0.000006042 -0.000023393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000054853 -0.000279240 0.000261230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016396 0.000007563 -0.000012456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002224 0.000001110 -0.000006157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000048563 -0.000027154 0.000006198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006161 -0.000001948 -0.000004151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025502 -0.000026119 0.000021287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000027492 0.000001376 0.000000459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008784 -0.000002414 -0.000006292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014316 0.000008301 -0.000001896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008379 -0.000006525 -0.000001957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000067003 0.000001181 -0.000016513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006524 0.000000732 -0.000002594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003888 0.000002410 0.000015916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000022414 -0.000001636 -0.000000660</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.64623008"
                        y3="2.32494829"
                        z3="0.75045132"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.61438536"
                        y3="1.35816836"
                        z3="-0.97121881"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.22512878"
                        y3="-0.45023661"
                        z3="0.13624293"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.33542478"
                        y3="-1.65032274"
                        z3="0.61415984"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.35614722"
                        y3="-0.07480091"
                        z3="0.71478815"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.65605912"
                        y3="-0.37637222"
                        z3="0.02805462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01292012"
                        y3="-0.12183628"
                        z3="0.105636"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76878343"
                        y3="0.47026958"
                        z3="-0.18990343"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67565999"
                        y3="-1.42541243"
                        z3="0.59667029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.34712426"
                        y3="0.80030837"
                        z3="0.40070301"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3575595"
                        y3="-1.52326894"
                        z3="-0.41321728"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36890207"
                        y3="0.46128978"
                        z3="-0.10724035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74824621"
                        y3="0.81036407"
                        z3="0.28113701"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76336695"
                        y3="-1.47877921"
                        z3="-0.50663076"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.47804397"
                        y3="-0.30577798"
                        z3="-0.16867374"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.75879166"
                        y3="0.34191575"
                        z3="0.61534605"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34332921"
                        y3="-2.23001072"
                        z3="0.90252828"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.81800368"
                        y3="1.6724276"
                        z3="0.78901243"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.79831856"
                        y3="-2.42698365"
                        z3="-0.6663208"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.31195381"
                        y3="-2.36120004"
                        z3="-0.85077026"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.5675963"
                        y3="-0.26377591"
                        z3="-0.24821754"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0839574"
                        y3="-0.71483024"
                        z3="1.46165724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.09542526"
                        y3="0.85180205"
                        z3="1.53720297"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.42003504"
                        y3="-0.52253618"
                        z3="0.42069765"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.83356588"
                        y3="1.04952439"
                        z3="-0.22570324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.49419999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H9BrClN3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.42921"
                        y3="2.17383"
                        z3="-0.99459"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.64623"
                        y3="2.32495"
                        z3="0.75045"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.61439"
                        y3="1.35817"
                        z3="-0.97122"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.22513"
                        y3="-0.45024"
                        z3="0.13624"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.33543"
                        y3="-1.65032"
                        z3="0.61416"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.35615"
                        y3="-0.0748"
                        z3="0.71479"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.65606"
                        y3="-0.37637"
                        z3="0.02806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01292"
                        y3="-0.12184"
                        z3="0.10564"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76878"
                        y3="0.47027"
                        z3="-0.1899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67566"
                        y3="-1.42541"
                        z3="0.59667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.34712"
                        y3="0.80031"
                        z3="0.4007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.35756"
                        y3="-1.52327"
                        z3="-0.41322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3689"
                        y3="0.46129"
                        z3="-0.10724"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74825"
                        y3="0.81036"
                        z3="0.28114"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76337"
                        y3="-1.47878"
                        z3="-0.50663"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.47804"
                        y3="-0.30578"
                        z3="-0.16867"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.75879"
                        y3="0.34192"
                        z3="0.61535"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34333"
                        y3="-2.23001"
                        z3="0.90253"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8180"
                        y3="1.67243"
                        z3="0.78901"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.79832"
                        y3="-2.42698"
                        z3="-0.66632"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.31195"
                        y3="-2.3612"
                        z3="-0.85077"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.5676"
                        y3="-0.26378"
                        z3="-0.24822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.08396"
                        y3="-0.71483"
                        z3="1.46166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.09542"
                        y3="0.8518"
                        z3="1.5372"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.42004"
                        y3="-0.52254"
                        z3="0.4207"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.83357"
                        y3="1.04952"
                        z3="-0.2257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 9 Br 1 Cl 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.49419999999986</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/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/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-14857.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=000179060-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000426 0.000094 0.060178 0.017585</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">-5.341495e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1156.8235474266</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">197</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">451</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">197</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.429206"
                                 y3="2.173828"
                                 z3="-0.994592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.64623"
                                 y3="2.324948"
                                 z3="0.750451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.614385"
                                 y3="1.358168"
                                 z3="-0.971219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.225129"
                                 y3="-0.450237"
                                 z3="0.136243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.335425"
                                 y3="-1.650323"
                                 z3="0.61416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.356147"
                                 y3="-0.074801"
                                 z3="0.714788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.656059"
                                 y3="-0.376372"
                                 z3="0.028055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.01292"
                                 y3="-0.121836"
                                 z3="0.105636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.768783"
                                 y3="0.47027"
                                 z3="-0.189903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.67566"
                                 y3="-1.425412"
                                 z3="0.59667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.347124"
                                 y3="0.800308"
                                 z3="0.400703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.35756"
                                 y3="-1.523269"
                                 z3="-0.413217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.368902"
                                 y3="0.46129"
                                 z3="-0.10724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.748246"
                                 y3="0.810364"
                                 z3="0.281137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.763367"
                                 y3="-1.478779"
                                 z3="-0.506631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.478044"
                                 y3="-0.305778"
                                 z3="-0.168674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.758792"
                                 y3="0.341916"
                                 z3="0.615346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.343329"
                                 y3="-2.230011"
                                 z3="0.902528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.818004"
                                 y3="1.672428"
                                 z3="0.789012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.798319"
                                 y3="-2.426984"
                                 z3="-0.666321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.311954"
                                 y3="-2.3612"
                                 z3="-0.85077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.567596"
                                 y3="-0.263776"
                                 z3="-0.248218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.083957"
                                 y3="-0.71483"
                                 z3="1.461657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.095425"
                                 y3="0.851802"
                                 z3="1.537203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.420035"
                                 y3="-0.522536"
                                 z3="0.420698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.833566"
                                 y3="1.049524"
                                 z3="-0.225703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.49419999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.369177 0.000000 3.288041 8.493325 0.000000 2.931324 5.255953 4.386191 0.000000 4.149820 6.374813 4.723984 1.408131 0.000000 4.837270 9.316805 2.333716 4.632899 4.319560 0.000000 3.449298 4.093911 5.637797 1.436914 2.435668 6.058809 0.000000 2.998120 7.123680 2.432019 2.262222 2.325695 2.421568 3.678616 0.000000 1.914405 5.800557 3.081602 1.393401 2.308946 3.739619 2.577628 1.409188 0.000000 4.127989 7.352220 3.737011 2.185397 1.359088 3.003850 3.538949 1.433237 2.243821 0.000000 3.397266 2.780780 6.142717 2.477229 3.639674 6.767445 1.414572 4.466251 3.188513 4.601633 0.000000 4.666111 4.626112 6.654185 2.449605 2.885102 6.960195 1.414990 4.618909 3.714578 4.158883 2.462029 0.000000 3.515963 8.273524 1.269296 3.715807 3.765808 1.392040 5.096098 1.491321 2.601448 2.631008 5.748556 6.068316 0.000000 4.575765 1.822250 7.488446 3.744658 4.779357 8.164114 2.418603 5.838735 4.554239 5.875118 1.406250 2.803922 7.136279 0.000000 5.581874 4.102200 7.918039 3.740363 4.252728 8.330038 2.437609 5.965036 4.943631 5.550057 2.832532 1.409609 7.402205 2.420947 0.000000 5.559828 2.791737 8.300615 4.266278 5.058667 8.881260 2.829715 6.499361 5.303951 6.301381 2.467476 2.457344 7.884588 1.407376 1.414535 0.000000 5.861083 10.593165 2.854547 6.055110 5.777710 1.466613 7.472674 3.808730 5.056193 4.449243 8.121704 8.391187 2.499591 9.524438 9.759369 10.287225 0.000000 5.163016 8.344142 4.242822 3.217416 2.109709 2.954930 4.493972 2.277852 3.311211 1.089362 5.606693 4.932446 3.051972 6.836468 6.312037 7.168073 4.285169 0.000000 2.912490 2.902780 5.719093 2.732959 3.963395 6.417044 2.191544 4.285133 3.015779 4.673253 1.091488 3.456726 5.401307 2.174149 3.923421 3.450547 7.694690 5.706015 0.000000 5.122216 5.718278 6.611936 2.650767 2.606856 6.731841 2.169656 4.520527 3.900137 3.829729 3.443130 1.092480 5.945996 3.896192 2.187695 3.453707 8.149810 4.433208 4.350122 0.000000 6.562451 4.963429 8.756429 4.618237 4.924378 9.100251 3.430110 6.777425 5.853875 6.230755 3.927069 2.170999 8.216741 3.414352 1.094553 2.172004 10.529780 6.883608 5.017851 2.521252 0.000000 6.516182 2.923653 9.352123 5.359527 6.124693 9.972150 3.922898 7.590098 6.379022 7.384307 3.453232 3.452228 8.966972 2.178079 2.190491 1.093259 11.375398 8.232438 4.345592 4.365974 2.517716 0.000000 5.266375 9.271582 3.230589 4.516077 3.955362 1.020558 5.926006 2.545512 3.888765 2.655753 6.691791 6.757357 2.087103 8.066179 8.126393 8.725432 2.153608 2.374486 6.401921 6.485440 8.862797 9.812217 0.000000 6.345374 10.870708 3.564288 6.603590 6.347459 2.135427 7.991961 4.434434 5.612627 5.060102 8.518857 8.994335 3.207900 9.923572 10.334633 10.772570 1.105950 4.896796 7.990968 8.827069 11.150755 11.851511 2.550695 0.000000 6.720376 11.431497 3.653239 6.651642 6.191269 2.132273 8.086954 4.436495 5.770195 4.832726 8.866419 8.873728 3.249007 10.256219 10.270152 10.916156 1.105625 4.446028 8.533394 8.505873 10.962340 12.009068 2.564729 1.800211 0.000000 5.573361 10.602156 2.361317 6.252046 6.182564 2.081201 7.628372 4.009888 5.097925 4.908135 8.208421 8.587722 2.536656 9.598188 9.928361 10.400452 1.101664 4.920367 7.743654 8.397971 10.721722 11.476574 3.003541 1.793182 1.798097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H9BrClN3O</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="0.514758"
                                 y3="-1.747559"
                                 z3="-0.58284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.58734"
                                 y3="-1.379545"
                                 z3="1.048489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.728933"
                                 y3="-1.057443"
                                 z3="-0.646338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.051923"
                                 y3="1.06619"
                                 z3="0.012432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.548527"
                                 y3="2.314631"
                                 z3="0.264795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.502178"
                                 y3="0.6441"
                                 z3="0.751186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.482942"
                                 y3="1.024432"
                                 z3="-0.1107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.171657"
                                 y3="0.65783"
                                 z3="0.093559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.909549"
                                 y3="0.065188"
                                 z3="-0.110572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.878973"
                                 y3="2.042538"
                                 z3="0.319588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.225139"
                                 y3="-0.033594"
                                 z3="0.464398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.132269"
                                 y3="2.090133"
                                 z3="-0.777675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.506539"
                                 y3="-0.003578"
                                 z3="0.025243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.623698"
                                 y3="-0.016012"
                                 z3="0.318579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.537243"
                                 y3="2.079112"
                                 z3="-0.891364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.302385"
                                 y3="1.018904"
                                 z3="-0.351526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.888603"
                                 y3="0.165948"
                                 z3="0.763477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.573343"
                                 y3="2.866287"
                                 z3="0.480824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.73645"
                                 y3="-0.83372"
                                 z3="1.023261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.534261"
                                 y3="2.90803"
                                 z3="-1.186262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.045613"
                                 y3="2.898494"
                                 z3="-1.409264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.391485"
                                 y3="1.001619"
                                 z3="-0.445216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.24467"
                                 y3="1.424581"
                                 z3="1.356229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.191549"
                                 y3="-0.16986"
                                 z3="1.772725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.586133"
                                 y3="0.952856"
                                 z3="0.421958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.947564"
                                 y3="-0.69175"
                                 z3="0.074608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 9 Br 1 Cl 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">305.49419999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6682214 0.1727926 0.1469267</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= 7626 NPrTT= 38318 LenC2= 6572 LenP2D= 21597.</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= 197 RedAO= T EigKep= 7.99D-04 NBF= 197</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197</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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26.</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">-1136.22510487035</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.50293660792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.722168262431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.20498971852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.702053110606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50254556022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297555841696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.50633809813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003792537912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52176481507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015426716942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52305477483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001289959761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52331084316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256068327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52341197679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101133633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52347527052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063293730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52350913281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033862289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52351949688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010364072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52351994236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52352003351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52352004779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52352004802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52352004812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.52352004815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1136.52352005</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123223192916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.977500545393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.560930285002e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=194212066.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      137713 IEndB=      137713 NGot=   939524096 MDV=   749193128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   749193128 LenY=   749153878</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=  19503 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523635 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=194082387.</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= 19503 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 4.59D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 1.55D+02 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.24D+00 1.94D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 1.22D-03 2.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 2.41D-07 3.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 1.63D-11 2.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.83D-15 5.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 399 with 81 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 172.87 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">255.037 10.698 171.501 10.379 -6.423 92.083</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">404.564 28.001 374.600 19.499 -5.593 163.843</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">PT1475.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Oct  8 09:19:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-100.71346 -18.73471 -14.11027 -14.04856 -14.03407 -10.01233 -10.00860 -9.98400 -9.98246 -9.95075 -9.93993 -9.93924 -9.93574 -9.93520 -9.93142 -9.93054 -9.19245 -7.01830 -7.00445 -7.00408 -0.99326 -0.94843 -0.84739 -0.83486 -0.80751 -0.79324 -0.76248 -0.72709 -0.70372 -0.68773 -0.65534 -0.60566 -0.58957 -0.56635 -0.53907 -0.52949 -0.50090 -0.48615 -0.46419 -0.45138 -0.43114 -0.42235 -0.41325 -0.41044 -0.40423 -0.39987 -0.38536 -0.36786 -0.36301 -0.35376 -0.34582 -0.34247 -0.33874 -0.30644 -0.30136 -0.28586 -0.27946 -0.27318 -0.25934 -0.24167 -0.23126 -0.22987 -0.21947 -0.20667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.08403 -0.06358 -0.06274 -0.05286 -0.03981 -0.02603 0.04060 0.04131 0.04748 0.05573 0.06210 0.07018 0.08981 0.10020 0.10546 0.11710 0.12286 0.12683 0.13805 0.14261 0.14798 0.15435 0.16796 0.17338 0.19254 0.19300 0.20463 0.21158 0.22906 0.23098 0.24640 0.25831 0.26061 0.26700 0.27314 0.28660 0.29496 0.29944 0.31560 0.32034 0.32844 0.32889 0.33959 0.34501 0.35143 0.35675 0.35956 0.37261 0.37636 0.38424 0.38627 0.39377 0.40031 0.40995 0.42286 0.42638 0.43279 0.44187 0.46533 0.46926 0.47939 0.48005 0.49309 0.50550 0.52033 0.52908 0.54468 0.56081 0.56682 0.57002 0.59729 0.61261 0.61996 0.62833 0.64260 0.65500 0.67032 0.68438 0.68936 0.72453 0.75179 0.76875 0.79400 0.79898 0.82274 0.86387 0.87527 0.88270 0.89041 0.90093 0.90662 0.93308 0.95499 0.97174 1.00570 1.02650 1.02959 1.05005 1.06092 1.09126 1.10921 1.12938 1.14153 1.15891 1.18736 1.23255 1.28116 1.34043 1.41848 1.43858 1.45537 1.70360 5.86592 5.89900 5.89984 8.53230 8.83433 22.24936 22.30923 22.50119 22.53012 22.53430 22.56323 22.56913 22.61598 22.65638 22.68455 22.74863 31.45712 31.46322 31.47630 41.56503 217.70691</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Cl O N N N C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.124959 -0.050621 -0.264980 -0.236419 -0.032115 -0.384903 0.510926 0.263780 -0.282062 -0.416116 -0.329787 -0.380028 0.201662 -0.072378 -0.186753 -0.245131 -0.607661 0.268318 0.295842 0.276373 0.239754 0.262026 0.311803 0.228099 0.227141 0.278269</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br Cl O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.124959 -0.050621 -0.264980 -0.236419 -0.032115 -0.073100 0.510926 0.263780 -0.282062 -0.147798 -0.033945 -0.103655 0.201662 -0.072378 0.053001 0.016896 0.125849</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.46068623e-01 1.33825886e+00 4.97583504e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55037062e+02 1.06979307e+01 1.71500998e+02 1.03792325e+01 -6.42309082e+00 9.20826519e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.9271 -2.9594 0.0017 0.0019 0.0021 4.3789 25.3499 36.7754 42.2537</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">25.3437 36.7642 42.2439 57.6533 94.2362 101.5490 121.7686 165.3604 180.1727 187.2013 228.7171 242.3935 270.9281 283.9908 333.4087 347.2818 379.1247 433.4338 448.1320 485.3539 521.0202 553.1499 585.9563 636.4289 640.1331 660.4608 683.7432 740.7340 746.2623 783.2685 788.9957 846.5220 882.0100 906.3403 927.7741 964.1063 978.3179 984.3393 1042.8201 1073.0316 1085.4209 1092.9937 1121.6290 1134.5084 1166.5094 1176.3688 1196.1893 1237.0494 1284.7933 1324.6392 1372.3874 1382.3218 1392.4628 1419.2715 1427.0122 1452.5420 1476.0442 1486.8466 1502.1921 1532.2145 1583.7650 1605.0616 1610.5197 2978.6442 3057.5524 3110.6307 3152.8171 3178.0029 3188.7071 3191.5566 3212.4992 3561.9169</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">7.9007 5.6651 5.6117 9.0735 1.2938 3.7304 4.6517 5.5595 6.9950 5.1801 7.4075 6.2448 6.8294 6.6804 4.6190 7.0209 10.7512 3.9871 4.7384 7.5642 5.8310 1.2249 4.6821 9.8862 5.5690 7.6225 2.3219 6.3415 6.8666 4.2789 1.4210 1.4257 1.4330 1.4380 5.1164 5.6931 1.3679 5.9123 7.2540 2.0248 4.0651 1.7133 1.2910 1.6157 2.7085 1.0797 2.4278 2.2293 1.3133 5.7024 4.0888 9.4564 6.0997 1.1927 2.8447 1.3730 2.9117 1.0571 1.7518 3.4169 7.1896 6.9931 7.0664 1.0350 1.1024 1.0979 1.0882 1.0941 1.0958 1.0953 1.0973 1.0776</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0030 0.0045 0.0059 0.0178 0.0068 0.0227 0.0406 0.0896 0.1338 0.1070 0.2283 0.2162 0.2954 0.3174 0.3025 0.4989 0.9105 0.4413 0.5607 1.0499 0.9326 0.2208 0.9471 2.3593 1.3445 1.9590 0.6396 2.0501 2.2531 1.5467 0.5212 0.6020 0.6568 0.6960 2.5947 3.1178 0.7714 3.3752 4.6478 1.3736 2.8217 1.2059 0.9569 1.2252 2.1715 0.8803 2.0467 2.0100 1.2773 5.8952 4.5374 10.6461 6.9682 1.4155 3.4130 1.7067 3.7376 1.3769 2.3290 4.7263 10.6252 10.6146 10.7989 5.4104 6.0721 6.2593 6.3734 6.5103 6.5647 6.5736 6.6721 8.0551</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.3619 7.4245 1.5247 0.2908 0.5031 1.7368 0.2392 1.3100 1.4407 0.7174 1.4227 1.9145 0.1966 7.0095 20.9350 3.1970 2.8282 4.1576 4.7055 2.1541 17.2099 98.8634 5.5887 6.9446 1.3352 3.6454 25.1910 25.3423 34.0623 29.1679 50.7720 23.3971 17.2403 2.2549 58.5295 38.9342 1.4947 4.2987 23.0392 16.7336 1.4961 8.0387 0.2740 64.9794 25.4908 0.4896 14.6067 83.4369 1.1163 32.2908 41.4928 0.1307 59.7260 38.2522 21.0005 119.7689 99.8380 16.9738 14.2841 313.7494 61.9068 108.4629 109.9357 87.7018 35.9939 1.5645 8.3548 3.0318 0.9214 1.5484 1.4560 18.9339</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">35 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.00 -0.03 0.15 -0.06 -0.06 -0.25 -0.05 -0.06 0.02 0.00 -0.01 0.08 0.01 0.00 0.03 0.07 0.07 -0.20 0.00 0.02 0.07 0.01 0.00 0.01 0.00 -0.01 0.07 0.01 0.00 -0.01 -0.03 -0.02 -0.04 0.02 0.08 0.15 0.01 0.00 -0.05 -0.02 0.00 -0.08 0.03 0.11 0.11 0.00 0.07 0.00 0.07 0.09 -0.29 0.01 0.01 -0.05 -0.06 -0.08 -0.10 0.04 0.11 0.23 0.05 0.16 0.18 0.00 0.09 -0.04 0.12 0.13 -0.25 0.18 0.20 -0.29 0.03 0.06 -0.45 0.01 0.02 -0.21 0.02 -0.03 0.09 0.02 -0.04 -0.05 0.06 0.17 -0.30 -0.01 0.02 -0.05 0.00 0.03 -0.12 -0.07 -0.11 0.12 -0.01 0.02 -0.01 0.00 0.02 -0.09 -0.01 0.01 -0.03 0.01 0.03 -0.14 0.00 0.00 -0.04 -0.03 0.05 0.06 0.00 0.03 -0.10 0.00 0.01 -0.01 -0.03 0.06 0.10 -0.02 0.04 0.06 -0.07 -0.11 0.16 0.02 0.03 -0.19 0.01 -0.03 -0.09 -0.04 0.07 0.08 -0.04 0.09 0.15 -0.02 0.04 0.09 -0.14 -0.25 0.27 -0.19 -0.39 0.10 -0.03 -0.01 0.47 0.02 0.08 -0.07 -0.01 0.01 0.03 -0.07 0.06 0.02 0.01 0.15 -0.25 0.00 -0.02 0.14 -0.01 -0.02 0.20 0.03 -0.06 0.00 0.01 -0.02 0.05 0.00 0.00 0.07 0.01 0.00 0.07 -0.01 -0.02 0.16 -0.03 0.02 0.08 0.05 -0.09 -0.09 0.01 0.03 -0.06 -0.01 -0.01 -0.03 0.06 -0.11 -0.21 0.03 -0.07 -0.18 0.04 -0.02 -0.15 -0.01 -0.02 0.20 -0.06 0.07 0.18 0.08 -0.12 -0.12 0.10 -0.17 -0.33 0.04 -0.09 -0.27 0.03 -0.17 0.14 0.09 -0.23 -0.23 0.00 0.08 0.01 0.05 0.14 -0.34 0.11 -0.11 -0.05 -0.21 0.17 0.05 0.14 0.09 -0.03 -0.02 -0.13 -0.03 -0.06 -0.12 0.01 -0.02 0.11 0.04 -0.02 -0.11 -0.04 0.00 -0.05 0.00 0.02 -0.10 -0.03 -0.06 -0.07 0.03 -0.08 -0.08 -0.07 0.03 -0.02 0.04 0.04 0.04 0.00 -0.09 0.07 0.01 0.03 0.11 0.10 -0.04 0.16 0.10 0.03 0.27 0.02 -0.09 -0.05 0.06 -0.13 -0.16 -0.14 0.08 -0.05 0.06 0.08 0.18 0.16 -0.05 0.27 0.18 -0.11 0.06 0.07 0.06 0.22 -0.01 -0.06 0.37 0.09 0.14 0.33 -0.05 -0.04 0.00 0.00 0.02 -0.01 0.00 0.02 -0.02 0.04 0.01 0.00 -0.01 0.02 0.00 -0.02 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.02 0.01 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000002182 0.000002754 -0.000005842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000006516 0.000012284 0.000000384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000011354 0.000016340 -0.000011882</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.64623"
                        y3="2.324948"
                        z3="0.750451"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.614385"
                        y3="1.358168"
                        z3="-0.971219"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.225129"
                        y3="-0.450237"
                        z3="0.136243"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.335425"
                        y3="-1.650323"
                        z3="0.61416"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.356147"
                        y3="-0.074801"
                        z3="0.714788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.656059"
                        y3="-0.376372"
                        z3="0.028055"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01292"
                        y3="-0.121836"
                        z3="0.105636"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.768783"
                        y3="0.47027"
                        z3="-0.189903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67566"
                        y3="-1.425412"
                        z3="0.59667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.347124"
                        y3="0.800308"
                        z3="0.400703"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.35756"
                        y3="-1.523269"
                        z3="-0.413217"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.368902"
                        y3="0.46129"
                        z3="-0.10724"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.748246"
                        y3="0.810364"
                        z3="0.281137"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.763367"
                        y3="-1.478779"
                        z3="-0.506631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.478044"
                        y3="-0.305778"
                        z3="-0.168674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.758792"
                        y3="0.341916"
                        z3="0.615346"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.343329"
                        y3="-2.230011"
                        z3="0.902528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.818004"
                        y3="1.672428"
                        z3="0.789012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.798319"
                        y3="-2.426984"
                        z3="-0.666321"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.311954"
                        y3="-2.3612"
                        z3="-0.85077"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.567596"
                        y3="-0.263776"
                        z3="-0.248218"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.083957"
                        y3="-0.71483"
                        z3="1.461657"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.095425"
                        y3="0.851802"
                        z3="1.537203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.420035"
                        y3="-0.522536"
                        z3="0.420698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.833566"
                        y3="1.049524"
                        z3="-0.225703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">305.49419999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9BrClN3O/c1-14-11(17)9-6-15-16(10(9)12)8-4-2-3-7(13)5-8/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,11,10,14,7,8,9,13,1,2,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:26BrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4;;s1s4s8;s5s8;s7;s7;s3s6s8;s2s11;s12;s14s15;s6;s10;s11;s12;s15;s16;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
