<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292055</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.6330"
                        y3="-2.25513"
                        z3="0.5305"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.18573"
                        y3="1.28061"
                        z3="0.14907"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.53939"
                        y3="1.51071"
                        z3="-0.29705"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.70218"
                        y3="1.86059"
                        z3="1.39272"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.17794"
                        y3="1.98697"
                        z3="-1.09491"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.0676"
                        y3="2.56198"
                        z3="-0.71503"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.72379"
                        y3="-2.72569"
                        z3="1.53552"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7696"
                        y3="-0.3984"
                        z3="0.06871"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02634"
                        y3="1.50876"
                        z3="-0.42369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67625"
                        y3="1.4160"
                        z3="0.83492"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.73828"
                        y3="-0.87904"
                        z3="0.87179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42266"
                        y3="-1.22746"
                        z3="-0.8438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.31021"
                        y3="0.58016"
                        z3="-1.44053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.30021"
                        y3="-2.21543"
                        z3="0.71699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5284"
                        y3="0.32861"
                        z3="1.07285"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.01112"
                        y3="-2.56166"
                        z3="-0.97289"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.41809"
                        y3="2.40743"
                        z3="1.91687"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.95164"
                        y3="-3.05615"
                        z3="-0.21813"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.14952"
                        y3="-0.50704"
                        z3="-1.18856"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.70398"
                        y3="-0.63857"
                        z3="0.08296"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.61468"
                        y3="2.57239"
                        z3="-1.82799"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.04635"
                        y3="3.20405"
                        z3="0.09872"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.26532"
                        y3="-0.23395"
                        z3="1.61749"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.24849"
                        y3="-0.85134"
                        z3="-1.45136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.83794"
                        y3="0.69673"
                        z3="-2.41939"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.03041"
                        y3="0.23664"
                        z3="2.03688"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.52307"
                        y3="-3.21602"
                        z3="-1.6797"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.93691"
                        y3="2.16534"
                        z3="2.85381"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.33587"
                        y3="2.45396"
                        z3="2.16644"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.73967"
                        y3="3.4199"
                        z3="1.63436"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.63046"
                        y3="-4.08915"
                        z3="-0.33766"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.34219"
                        y3="-1.24223"
                        z3="-1.97006"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.21858"
                        y3="-3.54181"
                        z3="1.20956"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.30189"
                        y3="-2.06155"
                        z3="2.02928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C13H14BrN3O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.1269999999998</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/C13H14BrN3O2S/c1-9-7-10(14)5-6-13(9)16-17-20(18,19)12-4-2-3-11(15)8-12/h2-8,16-17H,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,12,19,13,15,11,10,20,14,8,9,1,7,6,5,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrSO1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s6;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/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-25430.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=000292055.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">000292055</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">20 3 4 5 8 6 21 9 22 14 33 34 11 12 10 13 15 17 14 23 16 24 19 25 18 20 26 18 27 28 29 30 31 20 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9175 1.4437 1.4549 1.7499 1.7317 1.4235 1.0348 1.4537 1.0428 1.4067 1.0085 1.0095 1.3927 1.3952 1.4195 1.406 1.4019 1.49 1.4149 1.0936 1.4022 1.0921 1.3964 1.0931 1.4162 1.395 1.0908 1.3916 1.0908 1.098 1.1116 1.0992 1.0884 1.3934 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 3 4 4 5 2 2 6 5 5 9 14 14 33 2 2 11 6 6 10 9 9 15 8 8 14 8 8 16 9 9 19 7 7 11 10 10 20 12 12 18 10 10 10 28 28 29 14 14 16 13 13 20 1 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 5 8 5 8 8 6 21 21 9 22 22 33 34 34 11 12 12 10 13 13 15 17 17 14 23 23 16 24 24 19 25 25 11 18 18 20 26 26 18 27 27 28 29 30 29 30 30 16 31 31 20 32 32 15 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.8112 104.8318 111.4391 104.7932 110.2616 102.7087 118.5072 119.2684 109.2575 109.7483 111.1831 111.2092 117.5542 117.5689 114.1744 119.0659 119.6058 121.2452 121.8007 117.8212 120.3736 118.6509 121.3999 119.8808 119.4835 120.657 119.8594 119.2258 120.8764 119.8973 120.3353 119.3393 120.2863 120.2868 120.2456 119.3764 119.594 119.6806 120.7128 120.7716 119.5188 119.7076 113.0189 111.0725 112.0585 106.1215 106.5084 107.6955 119.826 120.0144 120.1564 118.5116 120.1288 121.3462 118.6765 119.0368 122.1405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 4 4 8 8 3 3 4 4 5 5 2 2 21 21 5 5 22 22 33 33 34 34 2 2 12 12 2 2 11 11 6 6 13 13 6 6 10 10 9 9 17 17 9 9 9 15 15 15 8 8 23 23 8 8 24 24 9 9 25 25 7 7 11 11 10 10 26 26 12 12 27 27 13 13 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">6 21 6 21 6 21 11 12 11 12 11 12 9 22 9 22 10 13 10 13 11 18 11 18 14 23 14 23 16 24 16 24 15 17 15 17 19 25 19 25 20 26 20 26 28 29 30 28 29 30 7 18 7 18 18 27 18 27 20 32 20 32 16 31 16 31 1 19 1 19 14 31 14 31 1 15 1 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-147.4835 -10.207 -19.316 117.9604 95.9443 -126.7793 157.1876 -26.0854 20.1716 -163.1014 -91.0674 85.6596 -74.8353 48.6252 143.9885 -92.551 122.7528 -58.0221 -0.6924 178.5327 159.7645 -23.7285 17.2516 -166.2413 173.6464 -6.2839 -3.0251 177.0446 -175.2574 5.008 1.3964 -178.3382 -176.2427 0.7457 4.5517 -178.4599 175.4486 -2.2811 -5.3148 176.9555 0.8119 179.5322 -176.2235 2.4968 -175.8922 -56.7469 63.7575 1.0597 120.205 -119.2906 178.8564 2.3191 -1.2128 -177.7501 0.9531 -179.5626 -179.3097 0.1746 0.6199 -178.062 178.328 -0.3539 -176.5749 2.7761 -0.0362 179.3149 169.9186 -5.6409 -8.7883 175.6522 -1.6094 179.0404 178.9072 -0.4429 -170.6387 4.9053 8.0264 -176.4296</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11476 NPrTT= 57399 LenC2= 10684 LenP2D= 34835.</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= 237 RedAO= T EigKep= 5.00D-04 NBF= 237</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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 90 out of a maximum of 180</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00107 0.00311 0.00408 0.00820 0.00972 0.01132 0.01512 0.01540 0.01740 0.01840 0.01863 0.01935 0.02023 0.02025 0.02043 0.02066 0.02091 0.02113 0.02117 0.02144 0.02152 0.02159 0.02166 0.02197 0.02292 0.02800 0.02955 0.04795 0.05339 0.07083 0.07286 0.10179 0.11774 0.13421 0.14251 0.15551 0.15912 0.15954 0.15993 0.16001 0.16003 0.16012 0.16020 0.16037 0.16073 0.16194 0.16404 0.16554 0.17569 0.18422 0.22058 0.22366 0.22751 0.23601 0.23841 0.24253 0.24695 0.24954 0.25040 0.25173 0.25712 0.28404 0.31400 0.32420 0.33553 0.33878 0.34064 0.34426 0.34517 0.34626 0.34726 0.34744 0.34821 0.35039 0.37298 0.39955 0.40705 0.41003 0.41688 0.42030 0.43916 0.44302 0.44760 0.45042 0.45811 0.45975 0.46135 0.46403 0.46428 0.46875 0.48958 0.53877 0.63264 0.65977 1.39499 2.70679</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.96410915D-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">0.00277396 0.00000231 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000139 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">3.70241 3.15804 3.40835 6.95745 3.59620 2.44135 2.04417 2.72529 2.85959 2.63454 1.91918 1.91926 2.65249 2.65631 2.69970 2.68469 2.68070 2.86500 2.69449 2.07171 2.67610 2.06757 2.65252 2.06789 2.69893 2.66128 2.06719 2.66103 2.07047 2.08327 2.08736 2.08749 2.07283 2.67195 2.06582 1.87235 0.78832 1.77793 1.12486 1.71998 1.64424 1.29931 0.58237 1.87710 2.04874 2.03229 2.20194 2.10868 2.11120 2.06321 2.06563 2.05621 2.16063 2.06175 2.10740 2.11403 2.05241 2.14586 2.08492 2.07178 2.10454 2.10630 2.04203 2.10090 2.13997 2.10636 2.06175 2.11507 2.10575 2.10791 2.06951 2.10415 2.08363 2.09540 2.11456 2.08563 2.08299 1.92947 1.95375 1.95001 1.88828 1.88949 1.84944 2.10782 2.08424 2.09111 2.06291 2.11121 2.10906 2.07819 2.07849 2.12650 2.98644 -0.02665 0.19462 -2.81847 -1.50656 1.76353 2.80048 -0.38021 0.88438 -2.29632 2.01481 -1.16588 3.06565 -0.09697 3.13964 -0.02298 -3.14038 0.00596 0.02454 -3.11232 -3.13390 0.00127 0.02267 -3.12535 3.10303 -0.07458 0.00305 3.10863 -3.10629 0.06024 -0.00611 -3.12276 -3.13916 0.00326 -0.00232 3.14010 3.13882 -0.00163 0.00211 -3.13835 0.00109 -3.14103 -3.14131 -0.00024 -3.13199 -1.02548 1.04567 0.01045 2.11696 -2.09507 3.13279 -0.00252 0.02724 -3.10806 0.00887 -3.13616 3.12492 -0.02011 -0.00058 -3.14121 3.13985 -0.00079 -3.12986 0.00683 0.00544 -3.14106 3.14140 0.00040 0.00033 -3.14067 -0.00883 3.13769 3.13620 -0.00047 3.14152 -0.00067 -0.00103 3.13997</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">-0.00001 0.00002 0.00002 -0.00010 -0.00007 -0.00008 -0.00003 -0.00003 0.00008 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00003 0.00000 -0.00010 0.00007 0.00001 -0.00028 0.00015 -0.00013 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00007 0.00006 -0.00003 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">-0.00002 0.00023 0.00016 -0.00023 0.00007 -0.00007 -0.00022 0.00003 0.00034 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00026 0.00023 -0.00002 -0.00007 0.00026 -0.00106 0.00001 0.00014 0.00010 -0.00002 -0.00007 0.00008 -0.00003 0.00001 0.00000 0.00017 -0.00018 0.00002 -0.00007 0.00002 0.00006 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00003 0.00000 -0.00003 0.00002 -0.00006 0.00000 0.00006 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00002 -0.00013 0.00061 0.00167 0.00240 0.00087 0.00161 -0.00003 0.00018 0.00017 0.00038 -0.00004 0.00017 -0.00033 -0.00101 0.00011 -0.00057 0.00047 0.00047 0.00123 0.00123 0.00022 0.00014 0.00135 0.00127 0.00008 0.00021 -0.00013 -0.00001 -0.00008 -0.00006 0.00015 0.00016 0.00011 0.00019 0.00011 0.00019 -0.00006 -0.00004 -0.00005 -0.00003 -0.00009 -0.00008 -0.00017 -0.00015 -0.00108 -0.00110 -0.00110 -0.00100 -0.00103 -0.00102 -0.00006 0.00002 -0.00019 -0.00011 -0.00005 -0.00012 -0.00006 -0.00014 -0.00003 -0.00004 -0.00005 -0.00006 0.00015 0.00019 0.00007 0.00011 0.00006 0.00002 0.00005 0.00000 -0.00006 -0.00010 0.00002 -0.00002 0.00000 0.00005 0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00001 -0.00008 -0.00008 0.00011 -0.00022 0.00000 0.00003 -0.00001 0.00035 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00012 -0.00013 0.00008 0.00014 -0.00002 -0.00018 0.00011 -0.00004 -0.00002 0.00012 -0.00012 -0.00001 -0.00001 0.00002 -0.00010 0.00012 -0.00002 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00009 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00032 -0.00003 0.00035 0.00000 0.00018 -0.00017 0.00172 0.00154 0.00175 0.00157 0.00183 0.00165 0.00061 -0.00034 0.00042 -0.00053 0.00042 0.00060 0.00147 0.00165 0.00024 0.00037 -0.00026 -0.00013 -0.00020 -0.00010 -0.00001 0.00009 0.00016 -0.00008 -0.00003 -0.00027 0.00013 0.00004 -0.00005 -0.00014 -0.00022 -0.00012 -0.00003 0.00006 0.00010 0.00003 0.00019 0.00011 -0.00040 -0.00048 -0.00043 -0.00049 -0.00057 -0.00053 0.00016 0.00004 0.00006 -0.00007 0.00004 -0.00002 0.00029 0.00023 0.00007 0.00012 -0.00003 0.00003 -0.00015 -0.00008 -0.00003 0.00005 -0.00010 -0.00006 -0.00003 0.00001 -0.00001 -0.00008 0.00005 -0.00003 0.00001 -0.00002 -0.00005 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">-0.00001 0.00014 0.00008 -0.00013 -0.00015 -0.00007 -0.00019 0.00002 0.00069 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00030 0.00011 -0.00015 0.00001 0.00041 -0.00109 -0.00017 0.00025 0.00005 -0.00004 0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00007 -0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00007 -0.00007 0.00000 -0.00007 0.00008 -0.00004 -0.00001 0.00006 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00010 0.00010 -0.00005 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00005 0.00002 0.00019 0.00058 0.00201 0.00240 0.00105 0.00144 0.00169 0.00171 0.00192 0.00195 0.00180 0.00182 0.00027 -0.00136 0.00052 -0.00111 0.00089 0.00107 0.00269 0.00288 0.00046 0.00051 0.00109 0.00113 -0.00011 0.00012 -0.00014 0.00009 0.00008 -0.00014 0.00012 -0.00011 0.00024 0.00023 0.00006 0.00005 -0.00027 -0.00016 -0.00008 0.00003 0.00001 -0.00005 0.00002 -0.00004 -0.00148 -0.00159 -0.00153 -0.00149 -0.00160 -0.00154 0.00010 0.00006 -0.00013 -0.00017 -0.00001 -0.00015 0.00022 0.00008 0.00004 0.00008 -0.00008 -0.00003 0.00000 0.00011 0.00004 0.00015 -0.00003 -0.00005 0.00002 0.00001 -0.00007 -0.00018 0.00007 -0.00004 0.00001 0.00003 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">3.70240 3.15818 3.40843 6.95732 3.59605 2.44128 2.04398 2.72531 2.86028 2.63453 1.91917 1.91925 2.65248 2.65630 2.69971 2.68467 2.68070 2.86499 2.69451 2.07172 2.67608 2.06757 2.65252 2.06789 2.69892 2.66127 2.06718 2.66102 2.07047 2.08329 2.08740 2.08746 2.07283 2.67193 2.06582 1.87205 0.78844 1.77778 1.12488 1.72039 1.64316 1.29915 0.58262 1.87715 2.04869 2.03234 2.20190 2.10865 2.11121 2.06323 2.06570 2.05615 2.16063 2.06174 2.10739 2.11405 2.05243 2.14583 2.08493 2.07179 2.10461 2.10623 2.04203 2.10083 2.14005 2.10632 2.06174 2.11513 2.10575 2.10792 2.06950 2.10411 2.08363 2.09544 2.11456 2.08565 2.08297 1.92949 1.95366 1.95011 1.88824 1.88947 1.84948 2.10783 2.08422 2.09113 2.06294 2.11123 2.10901 2.07822 2.07844 2.12652 2.98664 -0.02607 0.19663 -2.81607 -1.50551 1.76497 2.80216 -0.37850 0.88630 -2.29436 2.01661 -1.16405 3.06592 -0.09833 3.14017 -0.02408 -3.13949 0.00703 0.02723 -3.10944 -3.13344 0.00177 0.02376 -3.12421 3.10291 -0.07446 0.00291 3.10872 -3.10621 0.06010 -0.00599 -3.12287 -3.13892 0.00349 -0.00226 3.14015 3.13855 -0.00179 0.00203 -3.13832 0.00109 -3.14108 -3.14129 -0.00027 -3.13347 -1.02706 1.04414 0.00896 2.11536 -2.09662 3.13289 -0.00246 0.02711 -3.10824 0.00886 -3.13631 3.12514 -0.02003 -0.00054 -3.14113 3.13977 -0.00083 -3.12986 0.00694 0.00548 -3.14090 3.14136 0.00035 0.00035 -3.14066 -0.00889 3.13751 3.13627 -0.00052 3.14153 -0.00064 -0.00106 3.13996</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">0.000280 0.000034 0.009712 0.002774</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">-2.622974e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">20 3 4 5 8 6 21 9 22 14 33 34 11 12 10 13 15 17 14 23 16 24 19 25 18 20 26 18 27 28 29 30 31 20 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9592 1.6712 1.8036 3.6817 1.903 1.2919 1.0817 1.4422 1.5132 1.3941 1.0156 1.0156 1.4036 1.4057 1.4286 1.4207 1.4186 1.5161 1.4259 1.0963 1.4161 1.0941 1.4037 1.0943 1.4282 1.4083 1.0939 1.4082 1.0956 1.1024 1.1046 1.1046 1.0969 1.4139 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 3 4 4 5 2 2 6 5 5 9 14 14 33 2 2 11 6 6 10 9 9 15 8 8 14 8 8 16 9 9 19 7 7 11 10 10 20 12 12 18 10 10 10 28 28 29 14 14 16 13 13 20 1 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 5 8 5 8 8 6 21 21 9 22 22 33 34 34 11 12 12 10 13 13 15 17 17 14 23 23 16 24 24 19 25 25 11 18 18 20 26 26 18 27 27 28 29 30 29 30 30 16 31 31 20 32 32 15 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">107.2776 45.1677 101.8678 64.4499 98.5479 94.2083 74.4451 33.3674 107.5498 117.3839 116.4416 126.1621 120.8184 120.963 118.2132 118.3518 117.8123 123.7949 118.1295 120.7449 121.125 117.5944 122.9485 119.4571 118.7043 120.5811 120.682 116.9998 120.3727 122.6112 120.6857 118.1297 121.1845 120.6505 120.7741 118.5745 120.5591 119.3834 120.0575 121.1552 119.4978 119.3467 110.5504 111.9419 111.7272 108.1906 108.26 105.9648 120.7692 119.4181 119.8121 118.1961 120.9635 120.8404 119.0716 119.0889 121.8396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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 =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">3 3 4 4 8 8 3 3 4 4 5 5 2 2 21 21 5 5 22 22 33 33 34 34 2 2 12 12 2 2 11 11 6 6 13 13 6 6 10 10 9 9 17 17 9 9 9 15 15 15 8 8 23 23 8 8 24 24 9 9 25 25 7 7 11 11 10 10 26 26 12 12 27 27 13 13 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">6 21 6 21 6 21 11 12 11 12 11 12 9 22 9 22 10 13 10 13 11 18 11 18 14 23 14 23 16 24 16 24 15 17 15 17 19 25 19 25 20 26 20 26 28 29 30 28 29 30 7 18 7 18 18 27 18 27 20 32 20 32 16 31 16 31 1 19 1 19 14 31 14 31 1 15 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">171.1106 -1.5267 11.1508 -161.4866 -86.3198 101.0429 160.4556 -21.7846 50.6711 -131.5692 115.4404 -66.7999 175.6489 -5.5559 179.8883 -1.3165 -179.9302 0.3412 1.406 -178.3226 -179.5592 0.0725 1.2991 -179.0691 177.7902 -4.2729 0.1747 178.1116 -177.9774 3.4516 -0.3499 -178.9209 -179.8606 0.187 -0.1331 179.9145 179.8413 -0.0937 0.1209 -179.814 0.0622 -179.9676 -179.9837 -0.0135 -179.4496 -58.7556 59.9127 0.5988 121.2929 -120.0388 179.4956 -0.1441 1.5609 -178.0789 0.5082 -179.6888 179.0446 -1.1524 -0.033 -179.9783 179.8999 -0.0454 -179.3278 0.3913 0.3115 -179.9694 179.9888 0.0226 0.0188 -179.9473 -0.5058 179.7762 179.6909 -0.0271 179.9957 -0.0381 -0.0589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.633003"
                                 y3="-2.255131"
                                 z3="0.530498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.185734"
                                 y3="1.280607"
                                 z3="0.149072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.539389"
                                 y3="1.510714"
                                 z3="-0.297047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.702178"
                                 y3="1.860592"
                                 z3="1.39272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.177943"
                                 y3="1.986969"
                                 z3="-1.094907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.067601"
                                 y3="2.561978"
                                 z3="-0.715025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.723786"
                                 y3="-2.725693"
                                 z3="1.535521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.769596"
                                 y3="-0.398396"
                                 z3="0.068706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.026344"
                                 y3="1.508758"
                                 z3="-0.423694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.676251"
                                 y3="1.415999"
                                 z3="0.834924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.738282"
                                 y3="-0.879036"
                                 z3="0.871786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.422662"
                                 y3="-1.227458"
                                 z3="-0.843804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.310208"
                                 y3="0.580156"
                                 z3="-1.440533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.300211"
                                 y3="-2.215434"
                                 z3="0.716991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.528396"
                                 y3="0.328605"
                                 z3="1.072854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.011121"
                                 y3="-2.561662"
                                 z3="-0.972891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.418094"
                                 y3="2.407432"
                                 z3="1.916873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.951642"
                                 y3="-3.056155"
                                 z3="-0.218132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.149519"
                                 y3="-0.507044"
                                 z3="-1.188555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.703979"
                                 y3="-0.638571"
                                 z3="0.08296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.614683"
                                 y3="2.572393"
                                 z3="-1.827988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.046352"
                                 y3="3.204052"
                                 z3="0.098716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.265321"
                                 y3="-0.233945"
                                 z3="1.617492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.248487"
                                 y3="-0.851339"
                                 z3="-1.451361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.837937"
                                 y3="0.696731"
                                 z3="-2.419388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.030411"
                                 y3="0.236635"
                                 z3="2.036875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.523065"
                                 y3="-3.216022"
                                 z3="-1.6797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.936909"
                                 y3="2.165339"
                                 z3="2.853806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.335865"
                                 y3="2.453962"
                                 z3="2.166437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.739668"
                                 y3="3.419903"
                                 z3="1.634362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.63046"
                                 y3="-4.089151"
                                 z3="-0.337657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.342193"
                                 y3="-1.242226"
                                 z3="-1.970055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.218576"
                                 y3="-3.541813"
                                 z3="1.209562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.301885"
                                 y3="-2.06155"
                                 z3="2.029283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14BrN3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.1269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14BrN3O2S/c1-9-7-10(14)5-6-13(9)16-17-20(18,19)12-4-2-3-11(15)8-12/h2-8,16-17H,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,12,19,13,15,11,10,20,14,8,9,1,7,6,5,3,4,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:34BrSO1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s6;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.819430 0.000000 8.143072 1.443729 0.000000 6.793141 1.454947 2.520530 0.000000 6.616839 1.749878 2.537681 2.545404 0.000000 6.121108 2.732415 3.780243 2.840185 1.423491 0.000000 3.113686 5.141788 6.283320 5.190347 5.722317 5.784030 0.000000 5.731387 1.731670 2.628810 2.619272 2.719194 3.571182 3.712790 0.000000 4.676752 3.270712 4.567490 3.296662 2.353315 1.453731 4.675536 3.420084 0.000000 4.171181 3.924749 5.337905 3.452909 3.492374 2.510650 4.307161 3.969002 1.419543 0.000000 4.595459 2.698424 3.863066 2.950598 3.503594 3.874015 2.447106 1.392681 3.239403 3.331443 0.000000 6.294116 2.707827 3.007259 3.880359 3.456142 4.536278 4.219719 1.395175 4.422557 5.158205 2.429359 0.000000 4.161633 3.903727 5.068736 4.329123 2.879145 2.449092 4.486583 3.566589 1.406002 2.451597 3.416485 4.190211 0.000000 3.937833 4.012484 5.040310 4.363039 4.659783 5.000962 1.406743 2.425076 4.114671 4.136135 1.414859 2.813712 3.881196 0.000000 2.861817 4.897214 6.331826 4.510771 4.602859 3.773590 3.577627 4.473207 2.426639 1.401851 3.488554 5.532439 2.804349 3.820967 0.000000 5.848955 4.006535 4.401888 5.024728 4.625918 5.535275 3.714667 2.413085 5.108437 5.717228 2.802531 1.402187 4.595752 2.429565 5.757250 0.000000 5.344843 4.169224 5.502925 3.210898 3.998377 2.962196 5.193887 4.631389 2.537585 1.490033 4.067313 5.965331 3.823971 5.075744 2.503330 6.693441 0.000000 4.713922 4.523862 5.249662 5.228054 5.123773 5.731420 2.447767 2.795534 4.979269 5.292911 2.444032 2.428888 4.453424 1.416202 5.023336 1.391647 6.326506 0.000000 2.865602 4.876409 6.101623 5.206174 4.159432 3.738651 3.791531 4.117277 2.431048 2.831350 3.566900 4.641410 1.396402 3.542722 2.440456 4.645309 4.321208 4.129998 0.000000 1.917457 5.253276 6.613885 5.232161 4.832199 4.222651 3.222914 4.480040 2.771674 2.417216 3.539665 5.242912 2.397691 3.451616 1.395044 5.200507 3.780856 4.393055 1.393368 0.000000 7.510370 2.429728 2.678700 3.299587 1.034829 2.017145 6.697115 3.528035 3.174647 4.388461 4.468693 4.007532 3.560073 5.579251 5.533044 5.219854 4.821715 5.891673 4.905204 5.710766 0.000000 6.597482 2.877348 3.901965 2.494211 2.046100 1.042794 6.149748 3.993507 2.073068 2.589690 4.212839 5.116002 3.330822 5.460544 3.980762 6.184830 2.466759 6.333256 4.500128 4.725497 2.563366 0.000000 4.523680 2.852737 4.174783 2.549934 3.622492 3.656318 2.682137 2.165323 2.978566 2.665414 1.093578 3.420404 3.535049 2.176791 2.901370 3.895660 3.146488 3.435902 3.712133 3.366787 4.644098 3.764897 0.000000 7.297486 2.869847 2.645063 4.223084 3.531318 4.815534 5.311649 2.168612 4.990024 5.883958 3.420367 1.092052 4.778179 3.905744 6.413759 2.164535 6.613741 3.414318 5.415355 6.150712 3.812231 5.394683 4.324155 0.000000 5.022719 4.010048 4.932330 4.726407 2.735459 2.641480 5.231379 3.766848 2.162794 3.436665 3.974838 4.100789 1.093063 4.428652 3.897297 4.563618 4.697472 4.704495 2.164318 3.395127 3.143757 3.661895 4.287159 4.475763 0.000000 2.973413 5.644630 7.087506 5.044757 5.530097 4.664592 3.787778 5.226569 3.418915 2.160864 4.099415 6.338603 3.894801 4.341403 1.090786 6.504322 2.706719 5.637754 3.425263 2.165716 6.478413 4.693452 3.355470 7.264712 4.987676 0.000000 6.611011 4.865991 5.028586 5.990462 5.405779 6.405266 4.595662 3.400538 6.041473 6.738932 3.893204 2.159442 5.400199 3.418535 6.757085 1.090804 7.751858 2.152001 5.423359 6.088696 5.861134 7.107336 4.986147 2.483969 5.210864 7.521627 0.000000 5.273998 5.009443 6.351870 3.933268 5.032539 4.048233 5.208813 5.297896 3.464424 2.169179 4.511460 6.647500 4.620271 5.363008 2.625879 7.250868 1.098008 6.711522 4.850517 4.015955 5.890560 3.550038 3.483512 7.383979 5.583111 2.362842 8.330852 0.000000 5.976870 3.435838 4.687863 2.259280 3.625750 2.895938 5.232338 4.119392 2.842349 2.155674 3.733469 5.497625 4.179800 4.930390 3.243495 6.365548 1.111606 6.140459 4.828340 4.417307 4.446807 2.232531 2.808489 6.071331 4.936570 3.491977 7.423946 1.766103 0.000000 6.083522 4.710781 5.936648 3.786310 4.244368 3.008565 6.229778 5.417160 2.897741 2.158415 5.020223 6.712992 4.207562 6.062978 3.239368 7.526308 1.099236 7.253565 4.853633 4.450613 4.894672 2.365305 4.167838 7.255817 4.966052 3.458501 8.555080 1.760647 1.785163 0.000000 4.721699 5.611603 6.310468 6.288261 6.147552 6.698299 2.683616 3.883868 5.838577 6.082971 3.432086 3.414302 5.175418 2.175353 5.611103 2.154755 7.175310 1.088359 4.613437 4.816836 6.896807 7.329558 4.338035 4.310201 5.421666 6.144331 2.478989 7.476327 7.072241 8.117405 0.000000 2.990808 5.599778 6.706015 6.106773 4.856433 4.606608 4.136300 4.666412 3.419153 3.921421 4.206815 4.896172 2.160200 3.892255 3.429501 4.656886 5.411300 4.148364 1.090118 2.170290 5.498033 5.454755 4.548214 5.628280 2.494843 4.326218 5.258413 5.919915 5.898960 5.923707 4.427908 0.000000 2.818889 5.997474 7.101840 6.144130 6.451458 6.502695 1.008523 4.484618 5.311567 4.992967 3.321711 4.778197 4.901227 2.075722 4.088331 4.019296 5.994465 2.642730 3.978372 3.450285 7.391724 6.952749 3.648335 5.854384 5.592801 4.271283 4.738550 5.982568 6.135479 6.994103 2.472327 4.081737 0.000000 2.778118 5.183502 6.450645 4.981245 5.683363 5.516493 1.009498 4.005489 4.340521 3.695942 2.626865 4.777299 4.360998 2.076656 2.851653 4.498796 4.471906 3.334441 3.672799 2.789070 6.697637 5.768136 2.442508 5.855372 5.254906 2.875676 5.451569 4.353124 4.619725 5.513070 3.667087 4.212866 1.694126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4409705 0.1970247 0.1587473</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.01215 -9.96580 -9.96555 -9.95437 -9.94435 -9.93438 -9.92569 -9.92461 -9.92225 -9.92117 -9.91966 -9.91799 -9.91719 -9.89976 -7.93353 -5.95366 -5.95030 -5.94865 -1.09912 -0.97749 -0.93109 -0.85679 -0.82234 -0.80197 -0.78289 -0.74829 -0.72655 -0.72231 -0.68619 -0.67008 -0.64362 -0.63293 -0.57842 -0.57235 -0.55796 -0.54193 -0.52921 -0.49757 -0.48697 -0.48267 -0.47679 -0.44952 -0.44187 -0.44105 -0.42376 -0.41947 -0.40749 -0.40444 -0.39602 -0.39050 -0.38652 -0.36896 -0.36114 -0.34722 -0.34684 -0.33356 -0.33227 -0.32813 -0.31319 -0.30546 -0.29099 -0.27855 -0.27460 -0.27035 -0.26762 -0.25804 -0.25361 -0.24318 -0.23109 -0.19918 -0.18890</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.07465 -0.06049 -0.05313 -0.04483 -0.03773 -0.00038 0.02443 0.02659 0.02763 0.03655 0.04810 0.06421 0.07275 0.07997 0.08802 0.09491 0.10296 0.10361 0.10749 0.11514 0.12335 0.12797 0.13580 0.14071 0.14905 0.16127 0.16552 0.16740 0.16948 0.18051 0.18614 0.20075 0.20462 0.21928 0.22760 0.23718 0.25432 0.25799 0.26607 0.27270 0.28767 0.29099 0.30116 0.30688 0.30881 0.31269 0.31715 0.33899 0.34460 0.35126 0.35606 0.36072 0.36616 0.36905 0.37546 0.37964 0.38154 0.38659 0.39278 0.40193 0.40653 0.41021 0.41759 0.41907 0.42692 0.43700 0.44584 0.45067 0.45235 0.46003 0.47564 0.48323 0.49187 0.50757 0.51513 0.52939 0.54056 0.55798 0.56878 0.57815 0.58621 0.60039 0.60868 0.61914 0.62426 0.62612 0.64281 0.64502 0.66110 0.66781 0.67791 0.68378 0.71808 0.72746 0.73336 0.74501 0.75947 0.78271 0.79610 0.80760 0.81114 0.81406 0.84436 0.85877 0.87092 0.90210 0.91554 0.92921 0.93738 0.95798 0.95989 0.96320 0.98097 0.99444 1.02103 1.04540 1.05767 1.06959 1.08895 1.09681 1.11806 1.13775 1.16488 1.18397 1.21953 1.23762 1.24578 1.28970 1.31609 1.34995 1.36908 1.43464 1.44832 1.50483 1.51001 1.53611 1.66751 5.06145 5.09413 5.21509 7.44361 7.91455 22.27236 22.32197 22.52111 22.55036 22.55797 22.58818 22.63856 22.64865 22.66176 22.69360 22.69882 22.78403 22.78726 31.44690 31.49000 31.51381 41.52534 41.54046 191.71533</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9301 -11.1770 2.2346</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.6467 22.1219 -71.6618 9.1948 -11.2023 -23.4225 9.3508 17.7196 -33.4269 -4.0843</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4193.2541 -2634.5818 -902.2884 -514.0898 180.1374 -327.4222 37.5963 172.0809 12.9853 -1136.8658 -739.2916 -653.2485 15.5496 -16.3870 -120.8743</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.835375"
                                 y3="4.480204"
                                 z3="2.145075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.754431"
                                 y3="-1.936662"
                                 z3="-2.233831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.216818"
                                 y3="-0.555571"
                                 z3="-3.05332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.795462"
                                 y3="-1.565003"
                                 z3="-1.389582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.105957"
                                 y3="1.635026"
                                 z3="-1.993317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.934078"
                                 y3="1.025746"
                                 z3="-1.210999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.132889"
                                 y3="-3.407637"
                                 z3="2.665559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.913584"
                                 y3="-1.90299"
                                 z3="-0.724941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.834489"
                                 y3="1.841144"
                                 z3="-0.433684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.756036"
                                 y3="1.183883"
                                 z3="0.437936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.561102"
                                 y3="-2.659812"
                                 z3="0.403409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.100291"
                                 y3="-1.156412"
                                 z3="-0.826085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.806273"
                                 y3="3.257601"
                                 z3="-0.539389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.447641"
                                 y3="-2.678071"
                                 z3="1.520011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.638463"
                                 y3="1.996702"
                                 z3="1.194888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.971143"
                                 y3="-1.178933"
                                 z3="0.290396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.823179"
                                 y3="-0.323904"
                                 z3="0.581493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.659975"
                                 y3="-1.927094"
                                 z3="1.442059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.685463"
                                 y3="4.049891"
                                 z3="0.215289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.596364"
                                 y3="3.399614"
                                 z3="1.079354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.487222"
                                 y3="0.880242"
                                 z3="-2.491891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.882435"
                                 y3="-0.486566"
                                 z3="-1.221408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.606772"
                                 y3="-3.198275"
                                 z3="0.437953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.310925"
                                 y3="-0.571623"
                                 z3="-1.726494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.082518"
                                 y3="3.709511"
                                 z3="-1.224525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.35585"
                                 y3="1.523989"
                                 z3="1.87204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.905228"
                                 y3="-0.60722"
                                 z3="0.257622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.610807"
                                 y3="-0.609734"
                                 z3="1.297925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.036112"
                                 y3="-0.821137"
                                 z3="-0.381589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.864684"
                                 y3="-0.74411"
                                 z3="0.934995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.352283"
                                 y3="-1.931762"
                                 z3="2.292863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.667911"
                                 y3="5.140144"
                                 z3="0.137237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.759318"
                                 y3="-3.417075"
                                 z3="3.464878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.278337"
                                 y3="-3.953907"
                                 z3="2.718774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14BrN3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.1269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7BrN2.C6H7NO2S/c1-5-4-6(8)2-3-7(5)10-9;7-5-2-1-3-6(4-5)10(8)9/h2-4,9H,1H3;1-4,8H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,15,10,20,9,1,5,6;16,18,12,11,14,8,7,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:34BrS3O1ON2N2NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s4;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.570629 0.000000 9.434584 1.671160 0.000000 8.084505 1.803623 2.799330 0.000000 6.898458 3.681721 2.769847 3.328678 0.000000 6.198115 3.559932 3.243619 2.600593 1.291909 0.000000 10.537820 5.297918 6.455931 5.330545 7.221219 6.639945 0.000000 9.722685 1.903029 2.778915 2.809789 4.266718 4.113749 3.715851 0.000000 4.756044 4.920860 4.681582 3.687160 2.337255 1.442162 7.272902 5.305791 0.000000 4.254846 5.403658 5.567596 3.839276 3.624560 2.462422 7.067244 5.717203 1.428622 0.000000 9.743108 2.851088 4.061445 3.157027 5.193170 4.734509 2.450205 1.403637 5.699945 5.780386 0.000000 10.177132 2.844925 2.978095 3.957444 4.408466 4.602836 4.265614 1.405661 5.787173 6.432051 2.478098 0.000000 4.228069 6.033963 5.477153 5.000207 2.763644 2.488566 8.379385 6.364233 1.420677 2.481436 6.873417 6.606063 0.000000 10.231028 4.184253 5.189921 4.496929 6.121040 5.710753 1.394136 2.434292 6.525095 6.569918 1.425862 2.871509 7.587431 0.000000 2.916031 6.820923 6.937948 5.239073 4.772218 3.747632 8.042280 7.051140 2.435317 1.418567 7.024603 7.709557 2.820374 7.681137 0.000000 10.631107 4.158499 4.376679 5.068717 5.454948 5.583546 3.740013 2.405975 6.584111 7.131591 2.830913 1.416129 7.331433 2.465852 8.295111 0.000000 5.438123 4.829734 5.439403 3.088219 4.224967 2.933135 6.198012 5.161125 2.587571 1.516093 4.970926 6.145066 3.888143 5.848458 2.534986 6.854095 0.000000 10.663896 4.685557 5.297030 5.291523 6.218742 6.071516 2.453762 2.783227 6.921500 7.200808 2.453759 2.460016 7.790190 1.428214 8.290022 1.408155 6.733653 0.000000 2.920850 7.325973 6.864538 6.137976 4.166937 3.774533 9.210595 7.581033 2.454361 2.875510 7.942847 7.852706 1.403652 8.562507 2.466457 8.465025 4.391259 8.803062 0.000000 1.959230 7.640842 7.475908 6.211934 4.973733 4.238954 9.037647 7.857011 2.796841 2.455002 7.985800 8.320652 2.417628 8.582682 1.408291 8.879905 3.835397 9.008875 1.413934 0.000000 7.924091 2.841293 1.705600 2.973143 1.081728 1.918840 6.906042 3.592074 3.248059 4.381187 4.697655 3.708233 3.837214 5.709657 5.644475 4.911113 4.674869 5.781303 5.238456 5.981363 0.000000 7.185245 2.409795 2.787028 1.094930 2.387449 1.513229 5.721307 3.173399 2.635365 3.009019 3.651562 4.057965 3.916301 4.838127 4.427279 5.130511 2.653940 5.459182 5.088659 5.268900 2.314789 0.000000 9.565054 2.958361 4.420976 2.823778 5.457092 4.789114 2.708338 2.176659 5.667031 5.523746 1.096304 3.461884 6.961057 2.197785 6.751500 3.926641 4.477407 3.456324 7.963937 7.849196 5.023204 3.510638 0.000000 10.337901 2.942173 2.479114 4.238245 4.076220 4.564797 5.359186 2.174444 5.828214 6.676418 3.458164 1.094112 6.500606 3.965120 7.963966 2.207388 6.558612 3.463939 7.815726 8.447138 3.266043 4.224525 4.347020 0.000000 5.102167 6.022654 5.179031 5.284898 2.418306 2.687901 8.724987 6.381723 2.163721 3.455899 7.085702 6.428985 1.094282 7.797160 3.914094 7.192452 4.749741 7.834107 2.181365 3.423933 3.474920 4.200846 7.303084 6.154870 0.000000 3.007274 7.412777 7.722588 5.732051 5.745860 4.632699 8.188672 7.602257 3.431357 2.175255 7.394011 8.370093 3.914173 8.004294 1.093908 8.896415 2.725675 8.737752 3.451840 2.173278 6.550851 5.067185 6.998857 8.724705 5.007986 0.000000 11.150054 5.020345 4.956750 6.010698 5.933495 6.238663 4.618046 3.405052 7.203900 7.869912 3.926520 2.175737 7.785647 3.452793 8.980731 1.095648 7.740376 2.166937 8.905563 9.434354 5.412129 5.974875 5.022231 2.545543 7.528880 9.639292 0.000000 5.303273 5.769692 6.499402 4.007668 5.306147 4.016761 6.533662 6.023570 3.487202 2.165012 5.634858 7.060390 4.646327 6.405633 2.608618 7.669750 1.102421 7.390567 4.872419 4.015327 5.777246 3.715673 5.022755 7.553737 5.604541 2.331839 8.579341 0.000000 6.142117 4.363877 5.029522 2.567080 4.149242 2.918466 6.534039 5.078168 2.921361 2.184071 5.013116 6.161609 4.263040 6.093918 3.284558 7.048490 1.104585 7.027547 4.919973 4.501442 4.445441 2.335714 4.426402 6.492758 5.005382 3.510010 7.969895 1.787661 0.000000 6.130478 4.280585 5.043596 2.687147 4.162742 2.933208 5.105861 4.286455 2.925360 2.181452 3.960872 5.284162 4.265081 4.762204 3.275040 5.887398 1.104650 5.672602 4.916717 4.493329 4.462457 2.383530 3.518247 5.822388 5.010993 3.496890 6.805091 1.788497 1.763965 0.000000 11.204830 5.782345 6.348756 6.339889 7.139273 6.997822 2.691248 3.880106 7.742417 7.979736 3.448301 3.449129 8.536917 2.186764 8.971644 2.172991 7.549917 1.096895 9.467119 9.647651 6.763130 6.468459 4.367333 4.369169 8.586795 9.378213 2.490454 8.133171 7.935651 6.473406 0.000000 3.027348 8.210699 7.596838 7.127148 4.836189 4.663924 10.124459 8.446253 3.450210 3.968651 8.876639 8.593413 2.178121 9.444862 3.455695 9.166855 5.484277 9.575519 1.093184 2.186105 5.917258 6.057533 8.963437 8.476099 2.532701 4.351466 9.507845 5.941157 5.995133 5.992165 10.195180 0.000000 11.035772 6.219846 7.283846 6.295428 7.970283 7.432608 1.015585 4.534568 7.996919 7.794249 3.373686 4.862019 9.023862 2.103754 8.682940 4.068800 7.003277 2.668898 9.795971 9.620430 7.688462 6.619028 3.720699 5.945689 9.356198 8.807773 4.773542 7.290772 7.424367 5.909860 2.473320 10.665553 0.000000 10.432681 5.373272 6.698473 5.185180 7.440177 6.718247 1.015629 4.058198 7.294538 6.919195 2.667499 4.869448 8.493309 2.105247 7.868093 4.566038 5.879398 3.377894 9.275771 8.973555 7.151635 5.675951 2.494819 5.944045 8.935951 7.903693 5.514700 6.091472 6.167736 4.833553 3.704000 10.243972 1.743034 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4398322 0.0858096 0.0797572</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= 234 235 235 235 235 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11476 NPrTT= 57399 LenC2= 9935 LenP2D= 30871.</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= 237 RedAO= T EigKep= 5.86D-04 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 228 228 229 229 229 MxSgAt= 34 MxSgA2= 34.</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">-1227.91392642311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.89922434584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014702077266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.33976152024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.440537174396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.38817525028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048413730043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.51719066446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129015414179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52276068695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005570022491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52404444749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001283760537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52429510578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250658288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431404665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018940869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431567776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001631114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431607641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431610001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431610219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431610227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431610223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.52431610229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1228.52431610</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.216542127401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.445162464648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.215401507138e+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=404649192.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      189969 IEndB=      189969 NGot=   939524096 MDV=   541615422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   541615422 LenY=   541558812</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=  28203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.15624782e+00 -7.08752434e-01 -4.32011034e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">35 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023265726 -0.013641974 -0.000065075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072829622 -0.052382085 -0.062372379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.179288071 0.026556274 -0.059200358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059169925 0.066977267 0.153786125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030104762 0.035483302 -0.048871281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002903422 -0.013295355 0.019533509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018203171 0.006021124 -0.006913345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014416422 -0.053569836 -0.000245862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003490782 0.010916746 -0.004598284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000928032 0.004388611 -0.003782714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005386104 0.000558742 0.008664420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014328679 0.003717206 -0.012199054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002430384 0.003516568 -0.006686580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008108401 -0.008261385 0.014609382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003232506 -0.001262115 0.003436000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004621271 -0.002115090 -0.005555048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008686067 0.010504732 0.011911808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004339248 -0.002144575 0.001691431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001945228 -0.004239347 -0.010322129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002182203 0.000399834 0.000953731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009666599 -0.009661273 0.007372015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676883 -0.000846154 -0.005864746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954742 0.000325099 0.000102097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001282458 0.002124489 -0.000143213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989095 0.000126600 0.000322748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437946 -0.000612106 0.002632455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001500906 -0.001359616 -0.001924370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003602775 -0.002474768 0.001188742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001523019 0.000660615 -0.001945384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001201259 0.005345749 -0.000892654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804457 -0.004995950 0.000341284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205287 -0.002342757 -0.000781381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002181431 -0.009292933 -0.000749058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002762523 0.004874359 0.006567166</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.179288071</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029946058</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">-1228.68001177170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013172672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119955020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68012019503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011531688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013325330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013058273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013354142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013374573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013374994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013375076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013375088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013375090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68013375090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1228.68013375</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.214727105948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.979049222385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984798247573e+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=404649192.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      189969 IEndB=      189969 NGot=   939524096 MDV=   541615422</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   541615422 LenY=   541558812</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=  28203 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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                     <array dataType="xsd:string" dictRef="x:label" size="237">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="237">-88.218529 -18.756134 -18.748597 -14.082151 -14.041222 -14.021015 -9.982031 -9.967648 -9.960198 -9.950545 -9.938667 -9.935911 -9.933853 -9.931908 -9.917617 -9.917578 -9.913784 -9.908337 -9.902584 -7.812317 -5.833448 -5.831443 -5.824623 -0.962851 -0.923807 -0.858971 -0.854562 -0.819984 -0.777917 -0.771596 -0.724496 -0.712718 -0.700558 -0.676012 -0.652031 -0.632468 -0.620469 -0.567648 -0.565359 -0.550946 -0.531403 -0.488391 -0.486398 -0.475630 -0.467839 -0.442251 -0.433918 -0.428952 -0.409840 -0.404059 -0.403430 -0.402026 -0.394249 -0.389580 -0.383739 -0.369869 -0.365455 -0.357953 -0.346855 -0.345786 -0.334801 -0.333604 -0.330029 -0.323175 -0.288493 -0.283834 -0.283303 -0.266337 -0.250409 -0.247238 -0.237133 -0.232001 -0.230131 -0.209139 -0.198343 -0.186685 -0.130019 -0.076929 -0.061041 -0.057461 -0.040298 -0.037734 -0.034457 -0.013948 -0.003161 0.037373 0.045989 0.046800 0.050471 0.082418 0.086820 0.094385 0.095475 0.103499 0.112061 0.131773 0.133727 0.135105 0.143028 0.146712 0.154880 0.162515 0.170296 0.171233 0.175153 0.193621 0.202574 0.208415 0.216553 0.224012 0.236999 0.246280 0.252216 0.266142 0.271135 0.272052 0.277595 0.285115 0.292679 0.304130 0.310676 0.318399 0.328803 0.334246 0.338623 0.342887 0.345819 0.348836 0.352342 0.358250 0.360987 0.365239 0.368779 0.383136 0.384927 0.387520 0.391889 0.396960 0.402762 0.408314 0.413982 0.415965 0.421137 0.421308 0.425398 0.429984 0.444886 0.452504 0.455974 0.463734 0.467906 0.474116 0.488241 0.501872 0.510456 0.532106 0.534533 0.543599 0.558498 0.568444 0.578412 0.595313 0.602695 0.607934 0.619611 0.635156 0.644077 0.663848 0.692897 0.697671 0.706859 0.719510 0.741118 0.758176 0.769436 0.800265 0.806498 0.820249 0.840095 0.867410 0.889494 0.901829 0.906421 0.923477 0.941126 0.949370 0.961456 0.964055 0.974160 0.983911 1.008321 1.024879 1.041660 1.056585 1.079024 1.087336 1.105307 1.150940 1.163589 1.172604 1.194793 1.206645 1.231170 1.284615 1.292811 1.319306 1.377510 1.392476 1.406188 1.427734 1.454819 1.543748 1.704744 5.053779 5.082696 5.112903 7.396244 7.524370 22.261528 22.265062 22.504812 22.536557 22.551759 22.555114 22.625167 22.638386 22.638901 22.675005 22.679403 22.756196 22.767971 31.388914 31.479823 31.516431 41.439762 41.540561 191.637319</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="237">121.096974 29.118043 29.119972 22.045570 22.047077 22.047055 15.957138 15.958061 15.954178 15.955769 15.954030 15.954639 15.953845 15.954026 15.953716 15.956885 15.955365 15.955031 15.955412 18.403056 17.466801 17.469428 17.478878 2.123867 2.532094 2.790028 1.846999 1.418942 1.612118 1.047437 1.471971 1.562184 1.827323 1.728608 1.575646 2.382463 1.690842 1.437797 1.503523 1.678715 1.551285 1.333270 1.397691 1.391794 1.487282 1.423776 1.643772 1.450377 1.407857 1.240078 1.384997 1.564409 1.425782 1.387809 1.677833 1.232808 1.452315 1.379894 1.365303 1.088085 1.440080 1.473106 1.364443 1.480262 2.062724 1.537837 0.968475 0.766561 1.721095 1.325079 1.847095 1.212292 1.983741 2.294070 2.154482 1.504287 1.842955 2.423256 1.438924 1.448415 1.730826 1.797217 2.120607 2.401582 2.675194 0.301335 0.355638 1.214743 0.372365 1.641200 1.429795 1.346533 1.567410 1.246139 1.376458 1.230158 1.492931 1.272838 1.382849 1.079312 1.574945 1.420823 1.347066 1.345241 1.498557 1.673114 1.808635 1.261656 1.048580 1.239688 1.358961 1.478316 1.690206 1.348753 1.527871 1.527922 1.328157 1.317825 1.404465 1.331696 1.667223 1.551717 1.568687 1.503038 1.371026 1.902600 1.577777 1.683098 1.703934 1.669647 2.028502 1.878446 2.150074 2.003503 1.847120 1.696188 1.820910 1.773924 1.705767 1.737695 1.794581 1.857231 2.084630 2.294348 1.774017 2.102974 2.132930 1.912899 1.497769 2.006130 2.075190 1.908741 1.737734 2.146274 2.312005 2.190741 2.318891 2.440270 2.299699 2.570967 2.279843 3.265424 2.880834 2.509805 2.350487 2.368717 2.122259 2.415861 2.134082 2.819050 2.393811 2.084941 2.430854 2.478025 2.553707 2.787508 2.464194 2.769770 2.411601 2.982383 3.086500 3.062016 2.897079 2.826900 2.924233 2.836600 3.003715 2.990560 2.951942 3.042040 2.898643 2.989019 3.006917 2.937570 2.767938 2.697918 2.684046 2.831110 2.625644 2.823372 2.858109 2.654468 2.755947 3.048007 2.834480 3.208725 2.955347 3.305732 3.000771 3.956469 3.309480 4.309739 5.141708 13.839236 13.838434 13.851684 29.731194 3.383333 57.407066 57.410128 57.403612 57.407714 57.406091 57.404981 57.396951 57.394150 57.397645 57.396567 57.392653 57.382721 57.382986 80.094970 80.071057 80.045268 105.854355 105.845687 495.319964</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.214727105948D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31073.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T13:33:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.001629 1.119998 -0.557052 -0.587504 -0.639201 -0.337855 -0.652577 -0.020308 0.280793 0.386535 -0.384803 -0.316925 -0.317364 0.498754 -0.398920 -0.171283 -0.899249 -0.428121 -0.195034 -0.251136 0.350108 0.310440 0.289171 0.273414 0.261427 0.272531 0.235734 0.239991 0.297091 0.238178 0.236974 0.249917 0.303935 0.310712</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.02102 -9.98203 -9.96765 -9.96020 -9.95054 -9.93867 -9.93591 -9.93385 -9.93191 -9.91762 -9.91758 -9.91378 -9.90834 -9.90258 -7.81232 -5.83345 -5.83144 -5.82462 -0.96285 -0.92381 -0.85897 -0.85456 -0.81998 -0.77792 -0.77160 -0.72450 -0.71272 -0.70056 -0.67601 -0.65203 -0.63247 -0.62047 -0.56765 -0.56536 -0.55095 -0.53140 -0.48839 -0.48640 -0.47563 -0.46784 -0.44225 -0.43392 -0.42895 -0.40984 -0.40406 -0.40343 -0.40203 -0.39425 -0.38958 -0.38374 -0.36987 -0.36545 -0.35795 -0.34686 -0.34579 -0.33480 -0.33360 -0.33003 -0.32317 -0.28849 -0.28383 -0.28330 -0.26634 -0.25041 -0.24724 -0.23713 -0.23200 -0.23013 -0.20914 -0.19834 -0.18668</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.13002 -0.07693 -0.06104 -0.05746 -0.04030 -0.03773 -0.03446 -0.01395 -0.00316 0.03737 0.04599 0.04680 0.05047 0.08242 0.08682 0.09439 0.09547 0.10350 0.11206 0.13177 0.13373 0.13511 0.14303 0.14671 0.15488 0.16252 0.17030 0.17123 0.17515 0.19362 0.20257 0.20842 0.21655 0.22401 0.23700 0.24628 0.25222 0.26614 0.27113 0.27205 0.27760 0.28512 0.29268 0.30413 0.31068 0.31840 0.32880 0.33425 0.33862 0.34289 0.34582 0.34884 0.35234 0.35825 0.36099 0.36524 0.36878 0.38314 0.38493 0.38752 0.39189 0.39696 0.40276 0.40831 0.41398 0.41596 0.42114 0.42131 0.42540 0.42998 0.44489 0.45250 0.45597 0.46373 0.46791 0.47412 0.48824 0.50187 0.51046 0.53211 0.53453 0.54360 0.55850 0.56844 0.57841 0.59531 0.60269 0.60793 0.61961 0.63516 0.64408 0.66385 0.69290 0.69767 0.70686 0.71951 0.74112 0.75818 0.76944 0.80027 0.80650 0.82025 0.84010 0.86741 0.88949 0.90183 0.90642 0.92348 0.94113 0.94937 0.96146 0.96405 0.97416 0.98391 1.00832 1.02488 1.04166 1.05658 1.07902 1.08734 1.10531 1.15094 1.16359 1.17260 1.19479 1.20665 1.23117 1.28461 1.29281 1.31931 1.37751 1.39248 1.40619 1.42773 1.45482 1.54375 1.70474 5.05378 5.08270 5.11290 7.39624 7.52437 22.26153 22.26506 22.50481 22.53656 22.55176 22.55511 22.62517 22.63839 22.63890 22.67501 22.67940 22.75620 22.76797 31.38891 31.47982 31.51643 41.43976 41.54056 191.63732</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="237">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="237">-88.21853 -18.75613 -18.74860 -14.08215 -14.04122 -14.02102 -9.98203 -9.96765 -9.96020 -9.95054 -9.93867 -9.93591 -9.93385 -9.93191 -9.91762 -9.91758 -9.91378 -9.90834 -9.90258 -7.81232 -5.83345 -5.83144 -5.82462 -0.96285 -0.92381 -0.85897 -0.85456 -0.81998 -0.77792 -0.77160 -0.72450 -0.71272 -0.70056 -0.67601 -0.65203 -0.63247 -0.62047 -0.56765 -0.56536 -0.55095 -0.53140 -0.48839 -0.48640 -0.47563 -0.46784 -0.44225 -0.43392 -0.42895 -0.40984 -0.40406 -0.40343 -0.40203 -0.39425 -0.38958 -0.38374 -0.36987 -0.36545 -0.35795 -0.34686 -0.34579 -0.33480 -0.33360 -0.33003 -0.32317 -0.28849 -0.28383 -0.28330 -0.26634 -0.25041 -0.24724 -0.23713 -0.23200 -0.23013 -0.20914 -0.19834 -0.18668 -0.13002 -0.07693 -0.06104 -0.05746 -0.04030 -0.03773 -0.03446 -0.01395 -0.00316 0.03737 0.04599 0.04680 0.05047 0.08242 0.08682 0.09439 0.09547 0.10350 0.11206 0.13177 0.13373 0.13511 0.14303 0.14671 0.15488 0.16252 0.17030 0.17123 0.17515 0.19362 0.20257 0.20842 0.21655 0.22401 0.23700 0.24628 0.25222 0.26614 0.27113 0.27205 0.27760 0.28512 0.29268 0.30413 0.31068 0.31840 0.32880 0.33425 0.33862 0.34289 0.34582 0.34884 0.35234 0.35825 0.36099 0.36524 0.36878 0.38314 0.38493 0.38752 0.39189 0.39696 0.40276 0.40831 0.41398 0.41596 0.42114 0.42131 0.42540 0.42998 0.44489 0.45250 0.45597 0.46373 0.46791 0.47412 0.48824 0.50187 0.51046 0.53211 0.53453 0.54360 0.55850 0.56844 0.57841 0.59531 0.60269 0.60793 0.61961 0.63516 0.64408 0.66385 0.69290 0.69767 0.70686 0.71951 0.74112 0.75818 0.76944 0.80027 0.80650 0.82025 0.84010 0.86741 0.88949 0.90183 0.90642 0.92348 0.94113 0.94937 0.96146 0.96405 0.97416 0.98391 1.00832 1.02488 1.04166 1.05658 1.07902 1.08734 1.10531 1.15094 1.16359 1.17260 1.19479 1.20665 1.23117 1.28461 1.29281 1.31931 1.37751 1.39248 1.40619 1.42773 1.45482 1.54375 1.70474 5.05378 5.08270 5.11290 7.39624 7.52437 22.26153 22.26506 22.50481 22.53656 22.55176 22.55511 22.62517 22.63839 22.63890 22.67501 22.67940 22.75620 22.76797 31.38891 31.47982 31.51643 41.43976 41.54056 191.63732</array>
                        <matrix cols="237"
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                           <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  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">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="237">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="237">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   S  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   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="237">1.21489 0.78629 1.18640 1.24054 1.23055 0.39673 0.42468 0.43638 0.01558 0.02189 0.01683 0.74128 1.22696 0.98265 1.00200 1.16466 0.79697 1.79126 1.80003 1.79530 0.21100 0.20948 0.21045 0.61249 0.72763 0.66552 0.34831 0.48461 0.44170 1.13278 0.85904 0.96893 1.00928 1.16430 0.95628 1.16072 0.52137 0.35130 0.50686 1.13260 0.85918 0.95261 0.98342 1.00123 1.13549 1.20908 0.42544 0.42630 0.52786 1.16006 0.83010 0.90976 0.92679 0.82721 1.17287 0.80790 0.14484 0.32029 0.16055 1.15979 0.83026 0.88273 0.81169 0.88333 1.13519 0.87367 0.14955 0.35484 0.17422 1.15902 0.83143 0.81015 0.75579 1.03696 1.12727 0.99342 0.30520 0.43174 0.24909 1.17449 0.81391 0.75184 0.59393 0.86735 0.85570 0.83597 0.06857 0.17890 0.00772 1.17437 0.81392 0.76148 0.39250 0.84106 0.90005 0.84217 0.09363 -0.07114 0.11447 1.17446 0.81392 0.76460 0.38338 0.83001 0.91619 0.81247 -0.00079 -0.09971 0.03208 1.17428 0.81413 0.74278 0.54138 0.90769 0.85598 0.87943 0.18263 0.24183 0.06598 1.17434 0.81414 0.74867 0.53869 0.86559 0.83676 0.92426 0.01088 0.20074 0.16471 1.17438 0.81403 0.75846 0.54549 0.85848 0.91432 0.83937 0.15602 0.05997 0.17179 1.17445 0.81412 0.77084 0.29902 0.90440 0.80760 0.84074 -0.15415 0.07811 -0.05533 1.17437 0.81401 0.75327 0.54422 0.86925 0.89890 0.85496 0.18342 0.03802 0.20004 1.17443 0.81415 0.75828 0.51311 0.89644 0.81712 0.88493 0.15880 0.18139 -0.02443 1.17416 0.81431 0.72212 0.74565 0.94132 0.85854 0.94218 0.23078 0.12262 0.23843 1.17433 0.81418 0.74738 0.53758 0.87689 0.83946 0.91178 0.12319 0.19864 0.18800 1.17438 0.81408 0.75427 0.53524 0.83816 0.95466 0.82606 0.04598 0.15802 0.07760 1.17457 0.81395 0.75385 0.66553 0.80550 0.89583 0.81089 0.12016 0.02974 0.14866 0.46328 0.23863 0.42157 0.15940 0.51013 0.23298 0.50636 0.20458 0.50630 0.20339 0.51243 0.22915 0.51509 0.25461 0.51165 0.26541 0.50338 0.23330 0.50444 0.24501 0.51446 0.26358 0.51116 0.23228 0.49473 0.19482 0.49461 0.19267</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.029240 0.787687 -0.630855 -0.653203 -0.260363 -0.255259 -0.700057 -0.148360 0.137501 0.373399 -0.406128 -0.278780 -0.292308 0.520199 -0.330445 -0.174201 -0.790126 -0.411425 -0.178453 -0.218673 0.298090 0.419035 0.256889 0.289058 0.290303 0.258421 0.230297 0.222942 0.263316 0.250555 0.221968 0.256562 0.310456 0.312717</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.02502259e-01 -8.28758798e-01 2.18252943e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7689 -2.1065 5.5474</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9835</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.0496 -124.1516 -135.9678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4034 8.5320 -15.2314</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3401 5.2381 -6.5781 -0.4034 8.5320 -15.2314</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">260.2476 -147.2124 64.0452 81.3928 -67.4181 34.2147 87.0630 -94.5864 26.7254 -12.8200</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6262.7695 -5143.3174 -2210.4376 2531.5961 562.2658 2382.6628 -570.8286 669.0262 -531.9760 -2089.1105 -1330.8151 -1147.1876 -215.0734 258.6783 710.3994</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1228.6801338</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.707E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.948E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.9963152,3.8943782,-4.8906934,-0.2998976,6.3433363,-11.3241612</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14Br1N3O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3025023 -0.8287588 2.1825294</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.83537511"
                        y3="4.48020402"
                        z3="2.14507524">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000552 -0.000008087 -0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008080 -0.000025872 0.000158811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003173 0.000030021 -0.000010929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026117 0.000092362 -0.000059809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000055082 -0.000015392 0.000054919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000117862 -0.000020170 0.000032456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006918 -0.000037552 -0.000004785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006543 0.000029456 -0.000069917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031459 0.000016747 -0.000042962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030271 0.000009466 0.000019067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003243 -0.000007868 -0.000019602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000064 0.000014099 0.000005352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005710 0.000008757 0.000002008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003837 0.000006184 0.000011537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000464 -0.000023125 0.000001561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007697 -0.000000707 0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000025124 0.000019623 -0.000006204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003210 -0.000005523 -0.000008556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013544 -0.000014744 0.000020611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002679 0.000009388 -0.000007658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000039672 0.000028126 -0.000020861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023109 -0.000075222 -0.000038366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001314 0.000001694 -0.000006494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002014 0.000002197 0.000002721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001006 -0.000000670 0.000007928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000265 -0.000004760 -0.000003884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001017 -0.000001304 0.000007670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003867 -0.000013778 -0.000004226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003671 -0.000003285 -0.000006745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013308 -0.000007928 -0.000007234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001046 -0.000006123 -0.000001669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004191 -0.000000320 0.000008897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009269 0.000006458 -0.000002848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000872 -0.000002149 -0.000011262</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.75443133"
                        y3="-1.93666245"
                        z3="-2.23383128"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2168181"
                        y3="-0.55557089"
                        z3="-3.05331973"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.79546184"
                        y3="-1.56500254"
                        z3="-1.38958199"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.10595707"
                        y3="1.63502588"
                        z3="-1.99331674"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.93407818"
                        y3="1.02574618"
                        z3="-1.21099876"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.13288939"
                        y3="-3.40763714"
                        z3="2.66555867"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.91358411"
                        y3="-1.90298999"
                        z3="-0.72494134"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.83448939"
                        y3="1.84114358"
                        z3="-0.43368411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75603555"
                        y3="1.18388251"
                        z3="0.43793586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56110241"
                        y3="-2.65981189"
                        z3="0.40340907"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10029069"
                        y3="-1.15641151"
                        z3="-0.8260854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.80627253"
                        y3="3.25760117"
                        z3="-0.5393893"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.44764105"
                        y3="-2.67807082"
                        z3="1.52001053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.63846329"
                        y3="1.9967017"
                        z3="1.19488847"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.97114288"
                        y3="-1.17893304"
                        z3="0.290396"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.82317894"
                        y3="-0.32390402"
                        z3="0.58149274"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.65997475"
                        y3="-1.92709438"
                        z3="1.44205944"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.68546269"
                        y3="4.04989112"
                        z3="0.21528908"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.59636428"
                        y3="3.39961417"
                        z3="1.07935405"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.48722169"
                        y3="0.8802418"
                        z3="-2.49189062"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88243519"
                        y3="-0.48656592"
                        z3="-1.22140786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60677153"
                        y3="-3.1982747"
                        z3="0.43795349"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.31092456"
                        y3="-0.57162264"
                        z3="-1.72649428"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08251829"
                        y3="3.7095114"
                        z3="-1.22452464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.35585"
                        y3="1.52398917"
                        z3="1.87204038"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.90522754"
                        y3="-0.60722011"
                        z3="0.25762214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.61080743"
                        y3="-0.60973402"
                        z3="1.29792477"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.03611241"
                        y3="-0.82113717"
                        z3="-0.38158908"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.86468356"
                        y3="-0.74411013"
                        z3="0.93499542"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.35228282"
                        y3="-1.93176197"
                        z3="2.29286266"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.66791127"
                        y3="5.14014399"
                        z3="0.13723671"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.75931843"
                        y3="-3.41707531"
                        z3="3.46487782"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.2783367"
                        y3="-3.95390707"
                        z3="2.71877361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.1269999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7BrN2.C6H7NO2S/c1-5-4-6(8)2-3-7(5)10-9;7-5-2-1-3-6(4-5)10(8)9/h2-4,9H,1H3;1-4,8H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,15,10,20,9,1,5,6;16,18,12,11,14,8,7,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:34BrS3O1ON2N2NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s4;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/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">000292055</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14BrN3O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-4.83537"
                        y3="4.4802"
                        z3="2.14508"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.75443"
                        y3="-1.93666"
                        z3="-2.23383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.21682"
                        y3="-0.55557"
                        z3="-3.05332"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.79546"
                        y3="-1.5650"
                        z3="-1.38958"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.10596"
                        y3="1.63503"
                        z3="-1.99332"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.93408"
                        y3="1.02575"
                        z3="-1.2110"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.13289"
                        y3="-3.40764"
                        z3="2.66556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.91358"
                        y3="-1.90299"
                        z3="-0.72494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.83449"
                        y3="1.84114"
                        z3="-0.43368"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75604"
                        y3="1.18388"
                        z3="0.43794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5611"
                        y3="-2.65981"
                        z3="0.40341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10029"
                        y3="-1.15641"
                        z3="-0.82609"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.80627"
                        y3="3.2576"
                        z3="-0.53939"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.44764"
                        y3="-2.67807"
                        z3="1.52001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.63846"
                        y3="1.9967"
                        z3="1.19489"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.97114"
                        y3="-1.17893"
                        z3="0.2904"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.82318"
                        y3="-0.3239"
                        z3="0.58149"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.65998"
                        y3="-1.92709"
                        z3="1.44206"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.68546"
                        y3="4.04989"
                        z3="0.21529"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.59636"
                        y3="3.39961"
                        z3="1.07935"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.48722"
                        y3="0.88024"
                        z3="-2.49189"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88244"
                        y3="-0.48657"
                        z3="-1.22141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60677"
                        y3="-3.19828"
                        z3="0.43795"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.31093"
                        y3="-0.57162"
                        z3="-1.72649"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08252"
                        y3="3.70951"
                        z3="-1.22453"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.35585"
                        y3="1.52399"
                        z3="1.87204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.90523"
                        y3="-0.60722"
                        z3="0.25762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.61081"
                        y3="-0.60973"
                        z3="1.29793"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.03611"
                        y3="-0.82114"
                        z3="-0.38159"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.86468"
                        y3="-0.74411"
                        z3="0.9350"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.35228"
                        y3="-1.93176"
                        z3="2.29286"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.66791"
                        y3="5.14014"
                        z3="0.13724"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.75932"
                        y3="-3.41708"
                        z3="3.46488"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.27834"
                        y3="-3.95391"
                        z3="2.71877"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C13H14BrN3O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.1269999999998</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/C7H7BrN2.C6H7NO2S/c1-5-4-6(8)2-3-7(5)10-9;7-5-2-1-3-6(4-5)10(8)9/h2-4,9H,1H3;1-4,8H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,15,10,20,9,1,5,6;16,18,12,11,14,8,7,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:34BrS3O1ON2N2NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s4;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/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-29048.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=000292055-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">000292055</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000481 0.000077 0.087350 0.029491</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.383699e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1550.8437530048</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">543</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">237</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-4.835375"
                                 y3="4.480204"
                                 z3="2.145075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.754431"
                                 y3="-1.936662"
                                 z3="-2.233831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.216818"
                                 y3="-0.555571"
                                 z3="-3.05332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.795462"
                                 y3="-1.565003"
                                 z3="-1.389582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.105957"
                                 y3="1.635026"
                                 z3="-1.993317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.934078"
                                 y3="1.025746"
                                 z3="-1.210999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.132889"
                                 y3="-3.407637"
                                 z3="2.665559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.913584"
                                 y3="-1.90299"
                                 z3="-0.724941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.834489"
                                 y3="1.841144"
                                 z3="-0.433684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.756036"
                                 y3="1.183883"
                                 z3="0.437936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.561102"
                                 y3="-2.659812"
                                 z3="0.403409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.100291"
                                 y3="-1.156412"
                                 z3="-0.826085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.806273"
                                 y3="3.257601"
                                 z3="-0.539389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.447641"
                                 y3="-2.678071"
                                 z3="1.520011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.638463"
                                 y3="1.996702"
                                 z3="1.194888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.971143"
                                 y3="-1.178933"
                                 z3="0.290396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.823179"
                                 y3="-0.323904"
                                 z3="0.581493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.659975"
                                 y3="-1.927094"
                                 z3="1.442059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.685463"
                                 y3="4.049891"
                                 z3="0.215289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.596364"
                                 y3="3.399614"
                                 z3="1.079354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.487222"
                                 y3="0.880242"
                                 z3="-2.491891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.882435"
                                 y3="-0.486566"
                                 z3="-1.221408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.606772"
                                 y3="-3.198275"
                                 z3="0.437953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.310925"
                                 y3="-0.571623"
                                 z3="-1.726494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.082518"
                                 y3="3.709511"
                                 z3="-1.224525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.35585"
                                 y3="1.523989"
                                 z3="1.87204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.905228"
                                 y3="-0.60722"
                                 z3="0.257622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.610807"
                                 y3="-0.609734"
                                 z3="1.297925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.036112"
                                 y3="-0.821137"
                                 z3="-0.381589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.864684"
                                 y3="-0.74411"
                                 z3="0.934995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.352283"
                                 y3="-1.931762"
                                 z3="2.292863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.667911"
                                 y3="5.140144"
                                 z3="0.137237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.759318"
                                 y3="-3.417075"
                                 z3="3.464878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.278337"
                                 y3="-3.953907"
                                 z3="2.718774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14BrN3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.1269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7BrN2.C6H7NO2S/c1-5-4-6(8)2-3-7(5)10-9;7-5-2-1-3-6(4-5)10(8)9/h2-4,9H,1H3;1-4,8H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,15,10,20,9,1,5,6;16,18,12,11,14,8,7,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:34BrS3O1ON2N2NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s4;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.570628 0.000000 9.434584 1.671160 0.000000 8.084505 1.803623 2.799330 0.000000 6.898458 3.681721 2.769848 3.328678 0.000000 6.198115 3.559931 3.243619 2.600594 1.291909 0.000000 10.537820 5.297918 6.455931 5.330545 7.221219 6.639945 0.000000 9.722685 1.903029 2.778915 2.809789 4.266718 4.113748 3.715851 0.000000 4.756044 4.920859 4.681582 3.687161 2.337255 1.442162 7.272902 5.305791 0.000000 4.254845 5.403658 5.567597 3.839277 3.624561 2.462423 7.067245 5.717204 1.428623 0.000000 9.743108 2.851087 4.061445 3.157027 5.193170 4.734509 2.450205 1.403637 5.699945 5.780386 0.000000 10.177133 2.844925 2.978096 3.957444 4.408467 4.602837 4.265613 1.405661 5.787173 6.432052 2.478098 0.000000 4.228069 6.033963 5.477153 5.000208 2.763644 2.488566 8.379385 6.364233 1.420676 2.481435 6.873417 6.606064 0.000000 10.231028 4.184253 5.189922 4.496929 6.121041 5.710753 1.394136 2.434292 6.525095 6.569919 1.425863 2.871509 7.587431 0.000000 2.916031 6.820923 6.937948 5.239073 4.772217 3.747632 8.042279 7.051139 2.435317 1.418566 7.024602 7.709557 2.820373 7.681137 0.000000 10.631106 4.158499 4.376679 5.068718 5.454948 5.583546 3.740013 2.405975 6.584111 7.131592 2.830914 1.416129 7.331433 2.465852 8.295111 0.000000 5.438122 4.829734 5.439404 3.088219 4.224967 2.933136 6.198012 5.161125 2.587571 1.516093 4.970925 6.145066 3.888143 5.848458 2.534986 6.854095 0.000000 10.663896 4.685557 5.297030 5.291523 6.218742 6.071516 2.453763 2.783227 6.921500 7.200808 2.453760 2.460015 7.790190 1.428215 8.290022 1.408154 6.733653 0.000000 2.920850 7.325973 6.864538 6.137976 4.166937 3.774533 9.210595 7.581033 2.454361 2.875509 7.942847 7.852707 1.403651 8.562507 2.466457 8.465025 4.391259 8.803062 0.000000 1.959231 7.640841 7.475908 6.211934 4.973733 4.238954 9.037646 7.857011 2.796840 2.455001 7.985800 8.320653 2.417627 8.582682 1.408291 8.879905 3.835397 9.008875 1.413934 0.000000 7.924091 2.841293 1.705600 2.973144 1.081728 1.918841 6.906042 3.592075 3.248060 4.381188 4.697655 3.708234 3.837215 5.709658 5.644475 4.911113 4.674870 5.781303 5.238457 5.981363 0.000000 7.185245 2.409794 2.787028 1.094931 2.387449 1.513229 5.721306 3.173399 2.635365 3.009020 3.651562 4.057965 3.916301 4.838128 4.427279 5.130511 2.653940 5.459182 5.088659 5.268900 2.314790 0.000000 9.565055 2.958361 4.420976 2.823778 5.457092 4.789114 2.708338 2.176659 5.667032 5.523747 1.096304 3.461883 6.961057 2.197785 6.751500 3.926641 4.477407 3.456324 7.963938 7.849197 5.023204 3.510638 0.000000 10.337901 2.942173 2.479115 4.238246 4.076221 4.564797 5.359186 2.174444 5.828215 6.676419 3.458164 1.094112 6.500607 3.965120 7.963966 2.207387 6.558613 3.463938 7.815727 8.447138 3.266044 4.224525 4.347019 0.000000 5.102167 6.022653 5.179031 5.284898 2.418305 2.687901 8.724987 6.381722 2.163720 3.455899 7.085702 6.428985 1.094283 7.797160 3.914094 7.192452 4.749741 7.834107 2.181366 3.423933 3.474919 4.200846 7.303084 6.154870 0.000000 3.007274 7.412776 7.722588 5.732051 5.745860 4.632699 8.188672 7.602256 3.431357 2.175254 7.394010 8.370094 3.914172 8.004294 1.093909 8.896415 2.725674 8.737752 3.451840 2.173278 6.550851 5.067185 6.998857 8.724705 5.007986 0.000000 11.150054 5.020346 4.956750 6.010698 5.933495 6.238663 4.618047 3.405053 7.203900 7.869913 3.926521 2.175737 7.785648 3.452794 8.980731 1.095648 7.740377 2.166936 8.905564 9.434354 5.412129 5.974875 5.022232 2.545542 7.528880 9.639293 0.000000 5.303272 5.769692 6.499402 4.007668 5.306147 4.016761 6.533661 6.023570 3.487202 2.165012 5.634858 7.060390 4.646326 6.405633 2.608618 7.669750 1.102421 7.390567 4.872419 4.015327 5.777246 3.715673 5.022755 7.553737 5.604541 2.331839 8.579341 0.000000 6.142116 4.363876 5.029521 2.567080 4.149242 2.918466 6.534039 5.078168 2.921361 2.184072 5.013115 6.161609 4.263040 6.093918 3.284558 7.048490 1.104585 7.027547 4.919973 4.501442 4.445441 2.335714 4.426402 6.492758 5.005381 3.510010 7.969895 1.787661 0.000000 6.130478 4.280584 5.043596 2.687147 4.162742 2.933208 5.105861 4.286455 2.925360 2.181452 3.960872 5.284162 4.265080 4.762205 3.275040 5.887398 1.104649 5.672603 4.916716 4.493329 4.462458 2.383530 3.518248 5.822388 5.010993 3.496889 6.805092 1.788497 1.763964 0.000000 11.204830 5.782346 6.348757 6.339889 7.139273 6.997822 2.691249 3.880106 7.742417 7.979737 3.448302 3.449129 8.536917 2.186764 8.971644 2.172992 7.549917 1.096895 9.467120 9.647651 6.763130 6.468459 4.367333 4.369169 8.586795 9.378213 2.490455 8.133170 7.935651 6.473407 0.000000 3.027348 8.210699 7.596838 7.127148 4.836189 4.663924 10.124458 8.446253 3.450209 3.968651 8.876639 8.593414 2.178121 9.444862 3.455694 9.166855 5.484277 9.575519 1.093184 2.186105 5.917258 6.057533 8.963437 8.476099 2.532702 4.351466 9.507845 5.941157 5.995133 5.992165 10.195180 0.000000 11.035772 6.219846 7.283846 6.295428 7.970283 7.432608 1.015585 4.534568 7.996919 7.794249 3.373687 4.862018 9.023861 2.103753 8.682939 4.068800 7.003277 2.668899 9.795971 9.620430 7.688462 6.619027 3.720699 5.945688 9.356198 8.807773 4.773542 7.290771 7.424366 5.909860 2.473320 10.665552 0.000000 10.432681 5.373272 6.698473 5.185180 7.440178 6.718247 1.015629 4.058198 7.294539 6.919196 2.667499 4.869448 8.493309 2.105246 7.868094 4.566038 5.879398 3.377895 9.275771 8.973554 7.151635 5.675951 2.494819 5.944045 8.935951 7.903693 5.514700 6.091472 6.167736 4.833554 3.704000 10.243972 1.743033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14BrN3O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-5.754072"
                                 y3="0.815048"
                                 z3="-0.212783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.406064"
                                 y3="-1.668972"
                                 z3="1.019473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.978899"
                                 y3="-2.755005"
                                 z3="-0.176704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.877984"
                                 y3="-1.01876"
                                 z3="1.723213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.358288"
                                 y3="-2.297365"
                                 z3="-0.948077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.015254"
                                 y3="-1.443718"
                                 z3="-0.04108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.41064"
                                 y3="3.505296"
                                 z3="0.484954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.91867"
                                 y3="-0.145815"
                                 z3="0.000285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.328918"
                                 y3="-0.923868"
                                 z3="-0.093908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.724701"
                                 y3="0.022365"
                                 z3="0.900558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.947493"
                                 y3="1.104148"
                                 z3="0.638218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.293345"
                                 y3="-0.3488"
                                 z3="-1.339229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.232486"
                                 y3="-1.348122"
                                 z3="-1.104796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.376281"
                                 y3="2.242746"
                                 z3="-0.105302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.050213"
                                 y3="0.524003"
                                 z3="0.839677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.713729"
                                 y3="0.789785"
                                 z3="-2.068834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.79566"
                                 y3="0.502092"
                                 z3="1.998412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.761858"
                                 y3="2.062718"
                                 z3="-1.46865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.541531"
                                 y3="-0.843833"
                                 z3="-1.15307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.932832"
                                 y3="0.094052"
                                 z3="-0.16998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.386279"
                                 y3="-2.57707"
                                 z3="-0.760631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.063045"
                                 y3="-1.106058"
                                 z3="0.997178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.614121"
                                 y3="1.207775"
                                 z3="1.677451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.232358"
                                 y3="-1.345794"
                                 z3="-1.785733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.878659"
                                 y3="-2.077178"
                                 z3="-1.840145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.384014"
                                 y3="1.250396"
                                 z3="1.586381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.010029"
                                 y3="0.679176"
                                 z3="-3.117841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.312322"
                                 y3="1.22016"
                                 z3="2.656265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.426958"
                                 y3="-0.332459"
                                 z3="2.621061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.103504"
                                 y3="0.994554"
                                 z3="1.587031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.094483"
                                 y3="2.929102"
                                 z3="-2.053388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.240657"
                                 y3="-1.167396"
                                 z3="-1.928686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.709273"
                                 y3="4.319079"
                                 z3="-0.044186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.15048"
                                 y3="3.63437"
                                 z3="1.458175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H14BrN3O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.1269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7BrN2.C6H7NO2S/c1-5-4-6(8)2-3-7(5)10-9;7-5-2-1-3-6(4-5)10(8)9/h2-4,9H,1H3;1-4,8H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,15,10,20,9,1,5,6;16,18,12,11,14,8,7,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:34BrS3O1ON2N2NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s4;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4398322 0.0858096 0.0797572</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= 11476 NPrTT= 57399 LenC2= 9935 LenP2D= 30871.</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= 237 RedAO= T EigKep= 5.86D-04 NBF= 237</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237</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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34.</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">-1228.13266009595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.17274795412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040087858167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.20931135730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.963436596815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.41273373700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.203422379693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.58456726474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171833527744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.64110814891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056540884170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67454334043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033435191525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67887197335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004328632913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67975297693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000881003582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67995617642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203199490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998277970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026603280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998464309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001863392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998521115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000568062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998613006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000918906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998685630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000726240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998722656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998725194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998725446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998725465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67998725465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1228.67998725</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.214727956239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.979050791281e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984799094783e+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=404649580.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      190357 IEndB=      190357 NGot=   939524096 MDV=   541615034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   541615034 LenY=   541558424</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=  28203 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523515 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=404469609.</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= 28203 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.66D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 104 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.93D+02 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.10D+00 2.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.86D-03 7.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.46D-07 9.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.48D-11 5.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.65D-15 8.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 515 with 105 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 224.86 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">295.313 -16.996 203.769 -7.617 28.919 175.490</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">482.411 -83.330 452.028 -39.903 124.629 403.030</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">PT2832.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T13:45:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.21850 -18.75611 -18.74858 -14.08215 -14.04123 -14.02101 -9.98203 -9.96763 -9.96020 -9.95054 -9.93862 -9.93591 -9.93386 -9.93191 -9.91759 -9.91756 -9.91376 -9.90831 -9.90259 -7.81230 -5.83343 -5.83142 -5.82460 -0.96285 -0.92380 -0.85897 -0.85455 -0.81999 -0.77790 -0.77160 -0.72450 -0.71272 -0.70055 -0.67600 -0.65204 -0.63246 -0.62047 -0.56765 -0.56535 -0.55093 -0.53141 -0.48838 -0.48639 -0.47563 -0.46784 -0.44224 -0.43392 -0.42895 -0.40984 -0.40406 -0.40342 -0.40202 -0.39424 -0.38957 -0.38373 -0.36988 -0.36544 -0.35796 -0.34685 -0.34579 -0.33480 -0.33359 -0.33003 -0.32316 -0.28849 -0.28382 -0.28331 -0.26633 -0.25040 -0.24724 -0.23712 -0.23200 -0.23012 -0.20914 -0.19834 -0.18667</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.13002 -0.07692 -0.06105 -0.05747 -0.04030 -0.03772 -0.03444 -0.01394 -0.00314 0.03739 0.04599 0.04680 0.05048 0.08242 0.08683 0.09439 0.09548 0.10350 0.11208 0.13177 0.13374 0.13510 0.14303 0.14672 0.15488 0.16253 0.17030 0.17123 0.17515 0.19364 0.20258 0.20843 0.21660 0.22404 0.23699 0.24629 0.25221 0.26617 0.27118 0.27209 0.27755 0.28510 0.29268 0.30417 0.31067 0.31843 0.32881 0.33432 0.33862 0.34289 0.34584 0.34887 0.35236 0.35827 0.36100 0.36525 0.36880 0.38318 0.38495 0.38756 0.39191 0.39698 0.40283 0.40836 0.41399 0.41595 0.42117 0.42134 0.42542 0.42999 0.44489 0.45251 0.45600 0.46375 0.46792 0.47414 0.48825 0.50189 0.51045 0.53210 0.53453 0.54360 0.55850 0.56846 0.57841 0.59531 0.60272 0.60796 0.61963 0.63518 0.64410 0.66390 0.69293 0.69768 0.70687 0.71952 0.74117 0.75818 0.76946 0.80031 0.80653 0.82027 0.84010 0.86741 0.88951 0.90184 0.90642 0.92348 0.94112 0.94936 0.96146 0.96407 0.97413 0.98390 1.00832 1.02495 1.04171 1.05660 1.07901 1.08732 1.10532 1.15095 1.16359 1.17260 1.19479 1.20665 1.23118 1.28462 1.29281 1.31930 1.37750 1.39250 1.40618 1.42773 1.45482 1.54376 1.70478 5.05376 5.08270 5.11290 7.39626 7.52437 22.26153 22.26509 22.50481 22.53658 22.55178 22.55511 22.62516 22.63841 22.63890 22.67502 22.67941 22.75619 22.76800 31.38891 31.47983 31.51643 41.43978 41.54058 191.63734</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.029220 0.787508 -0.630945 -0.653244 -0.260337 -0.255239 -0.700108 -0.147592 0.137472 0.373289 -0.405984 -0.279196 -0.292218 0.520298 -0.330452 -0.174305 -0.790153 -0.411462 -0.178441 -0.218653 0.298062 0.419003 0.256821 0.289076 0.290302 0.258431 0.230304 0.222954 0.263320 0.250541 0.221972 0.256580 0.310460 0.312713</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br S O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.029220 0.787508 -0.630945 -0.234241 0.037725 -0.255239 -0.076935 -0.147592 0.137472 0.373289 -0.149163 0.009880 -0.001915 0.520298 -0.072021 0.055998 -0.053338 -0.189490 0.078140 -0.218653</array>
                     </list>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.39049985e-01 2.32728954e+00 1.01122500e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.95313371e+02 -1.69962635e+01 2.03768905e+02 -7.61707121e+00 2.89186661e+01 1.75489915e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.2296 -7.0696 -4.0165 0.0015 0.0016 0.0017 7.7782 10.7978 16.0707</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">5.4637 10.4087 15.9439 37.0098 72.4403 88.3688 115.9655 129.8056 151.1137 153.8995 183.6881 196.4756 207.2448 216.3952 223.1678 240.3519 268.2703 276.7868 297.9370 352.8607 360.2336 371.7828 382.5231 386.0033 395.6468 414.8865 455.3296 460.2221 520.5167 522.9112 548.6048 559.1874 573.1144 593.4666 655.0759 664.5989 685.9982 717.4122 785.4082 789.5446 806.6429 840.5205 849.8514 850.5806 854.9474 880.6790 886.3184 969.8757 973.5720 991.5228 1002.1286 1016.1001 1017.9745 1037.8204 1061.4651 1078.0243 1086.5104 1098.1347 1102.7873 1172.5733 1183.5914 1200.4023 1265.2399 1275.6333 1320.1775 1370.3272 1379.8866 1390.8633 1407.2212 1432.9457 1446.5679 1454.0688 1466.8969 1468.0705 1482.4707 1525.6703 1540.2681 1570.9752 1578.1591 1591.0683 1623.5281 1643.5998 1970.6618 2712.1530 2992.7362 3073.2056 3097.3357 3123.4155 3132.1922 3147.0010 3158.9602 3161.2176 3167.5897 3178.7610 3567.1766 3707.0541</array>
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               <property>
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                  <atom elementType="C"
                        id="a12"
                        x3="3.100291"
                        y3="-1.156412"
                        z3="-0.826085"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.806273"
                        y3="3.257601"
                        z3="-0.539389"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.447641"
                        y3="-2.678071"
                        z3="1.520011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.638463"
                        y3="1.996702"
                        z3="1.194888"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.971143"
                        y3="-1.178933"
                        z3="0.290396"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.823179"
                        y3="-0.323904"
                        z3="0.581493"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.659975"
                        y3="-1.927094"
                        z3="1.442059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.685463"
                        y3="4.049891"
                        z3="0.215289"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.596364"
                        y3="3.399614"
                        z3="1.079354"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.487222"
                        y3="0.880242"
                        z3="-2.491891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.882435"
                        y3="-0.486566"
                        z3="-1.221408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.606772"
                        y3="-3.198275"
                        z3="0.437953"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.310925"
                        y3="-0.571623"
                        z3="-1.726494"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.082518"
                        y3="3.709511"
                        z3="-1.224525"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.35585"
                        y3="1.523989"
                        z3="1.87204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.905228"
                        y3="-0.60722"
                        z3="0.257622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.610807"
                        y3="-0.609734"
                        z3="1.297925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.036112"
                        y3="-0.821137"
                        z3="-0.381589"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.864684"
                        y3="-0.74411"
                        z3="0.934995"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.352283"
                        y3="-1.931762"
                        z3="2.292863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.667911"
                        y3="5.140144"
                        z3="0.137237"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.759318"
                        y3="-3.417075"
                        z3="3.464878"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.278337"
                        y3="-3.953907"
                        z3="2.718774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.1269999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7BrN2.C6H7NO2S/c1-5-4-6(8)2-3-7(5)10-9;7-5-2-1-3-6(4-5)10(8)9/h2-4,9H,1H3;1-4,8H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,15,10,20,9,1,5,6;16,18,12,11,14,8,7,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:34BrS3O1ON2N2NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s2;s6;s9;s8;s8;s9;s7s11;s10;s12;s10;s14s16;s13;s1s15s19;s5;s4;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
