<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289164</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.12811"
                        y3="-2.05302"
                        z3="-0.27752"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.65929"
                        y3="-2.91351"
                        z3="-1.32141"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.50118"
                        y3="-2.7008"
                        z3="0.85699"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.33072"
                        y3="-0.69913"
                        z3="1.61253"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.38738"
                        y3="0.20605"
                        z3="1.61609"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.0541"
                        y3="-1.08322"
                        z3="-1.12258"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35446"
                        y3="-0.95012"
                        z3="0.20102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.09438"
                        y3="0.34514"
                        z3="-1.06575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.57342"
                        y3="-1.69124"
                        z3="-2.37771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68473"
                        y3="0.98132"
                        z3="0.05073"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4396"
                        y3="-0.46839"
                        z3="1.51132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.32398"
                        y3="-0.56665"
                        z3="-0.73875"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.61148"
                        y3="1.13664"
                        z3="-2.12881"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.42529"
                        y3="0.80141"
                        z3="0.93408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.46497"
                        y3="0.40493"
                        z3="1.87842"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.34926"
                        y3="0.30432"
                        z3="-0.38137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.76708"
                        y3="2.37971"
                        z3="0.10416"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.6974"
                        y3="2.52568"
                        z3="-2.05994"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.26869"
                        y3="3.15192"
                        z3="-0.94436"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.53039"
                        y3="1.72366"
                        z3="1.32407"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.27946"
                        y3="0.17499"
                        z3="1.14175"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7768"
                        y3="-1.89134"
                        z3="-3.11601"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3413"
                        y3="-1.0521"
                        z3="-2.84199"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.05578"
                        y3="-2.65588"
                        z3="-2.12967"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.69687"
                        y3="-0.7752"
                        z3="2.26027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.2833"
                        y3="-0.96389"
                        z3="-1.75946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.17024"
                        y3="0.65973"
                        z3="-3.00237"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.51808"
                        y3="0.77505"
                        z3="2.90069"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.09663"
                        y3="0.59547"
                        z3="-1.11672"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.23423"
                        y3="2.85749"
                        z3="0.96879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.31554"
                        y3="3.13171"
                        z3="-2.88311"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.33128"
                        y3="4.23769"
                        z3="-0.90044"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.24172"
                        y3="2.41037"
                        z3="2.13237"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.40176"
                        y3="1.15354"
                        z3="1.68507"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.87913"
                        y3="2.3437"
                        z3="0.48646"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.68922"
                        y3="-1.49463"
                        z3="2.11244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C15H15NO4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2297999999998</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/C15H15NO4S/c1-11-7-9-12(10-8-11)21(19,20)16(2)14-6-4-3-5-13(14)15(17)18/h3-10,17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,9,19,18,17,13,15,16,11,12,14,7,10,8,21,6,4,5,2,3,1/E:(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36SO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s8;s7;s7;s8;;s11s14;s12s14;s10;s13;s17s18;s14;s4s5s10;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s4;/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-1322.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=000289164.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289164</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 16 16 16 16 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 2 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="37">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 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 6 7 21 36 21 8 9 11 12 10 13 22 23 24 17 21 15 25 16 26 18 27 15 16 20 28 29 19 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4534 1.4501 1.7471 1.7174 1.3733 1.0056 1.2056 1.4301 1.4882 1.3986 1.4036 1.4141 1.4106 1.1044 1.1017 1.1067 1.4018 1.4813 1.396 1.0985 1.3919 1.096 1.3934 1.0887 1.404 1.4083 1.4913 1.0885 1.0882 1.3943 1.0927 1.4011 1.0912 1.0885 1.0992 1.1021 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 6 21 1 1 8 1 1 11 6 6 10 6 6 6 22 22 23 8 8 17 7 7 15 7 7 16 8 8 18 15 15 16 11 11 14 12 12 14 10 10 19 13 13 19 17 17 18 14 14 14 33 33 34 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 6 7 6 7 7 36 8 9 9 11 12 12 10 13 13 22 23 24 23 24 24 17 21 21 15 25 25 16 26 26 18 27 27 16 20 20 14 28 28 14 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">117.1337 103.2118 108.6253 109.436 112.2574 105.1592 115.3195 123.6611 114.6632 115.5799 121.716 118.8243 119.4127 119.5037 121.3894 119.0442 112.7135 111.1998 108.6142 109.0352 107.8366 107.2381 120.2244 120.28 119.4297 120.4333 120.0912 119.4755 120.5185 119.9245 119.5528 120.0663 119.8454 120.0882 119.4503 120.3721 120.1702 120.1444 119.7039 120.1515 120.0299 119.9876 119.981 120.1861 119.4343 120.3764 120.6676 119.6557 119.6766 119.7995 120.1032 120.095 112.585 110.5878 112.6295 106.8545 106.9382 106.8954 121.0916 108.7605 130.1463</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 3 3 7 7 2 2 3 3 6 6 36 36 1 1 9 9 1 1 1 8 8 8 1 1 12 12 1 1 11 11 6 6 13 13 6 6 10 10 8 8 21 21 8 8 17 17 7 7 25 25 7 7 26 26 8 8 27 27 16 16 20 20 15 15 20 20 15 15 15 16 16 16 10 10 30 30 13 13 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">6 6 6 6 6 6 7 7 7 7 7 7 21 21 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">8 9 8 9 8 9 11 12 11 12 11 12 5 10 10 13 10 13 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 21 17 21 18 27 18 27 19 30 19 30 4 5 4 5 14 28 14 28 14 29 14 29 19 31 19 31 11 28 11 28 12 29 12 29 33 34 35 33 34 35 18 32 18 32 17 32 17 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-128.4181 22.8166 106.1583 -102.607 -14.6214 136.6133 -148.4096 29.0795 -17.2657 160.2234 101.6411 -80.8698 20.7887 -159.6233 -80.2527 102.6543 128.7497 -48.3433 -59.4232 177.7848 60.0074 94.2135 -28.5785 -146.3559 178.6005 -1.4601 1.1258 -178.9347 -178.7098 0.541 -1.1618 178.089 -178.1531 -1.1231 -0.9916 176.0385 178.2537 -1.8363 1.1476 -178.9424 0.0785 179.4332 -176.9768 2.3779 55.2336 -125.2279 -127.7128 51.8257 -0.352 179.8066 179.7082 -0.1333 0.421 179.9673 -178.8325 0.7138 -0.3966 179.5829 179.6937 -0.3268 -0.3953 179.4454 -179.4058 0.4349 0.3602 -179.1862 179.3727 -0.1737 -29.6931 89.7588 -150.7075 151.3036 -89.2445 30.2891 0.6866 -179.8592 -178.6619 0.7922 -0.5303 -179.9845 179.4902 0.036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 65465 LenC2= 11707 LenP2D= 37499.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 5.53D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 24 out of a maximum of 190</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="102">0.00123 0.00339 0.00474 0.00779 0.00931 0.01361 0.01558 0.01674 0.01777 0.01896 0.01988 0.02024 0.02057 0.02078 0.02084 0.02096 0.02102 0.02108 0.02114 0.02118 0.02128 0.02134 0.02148 0.02150 0.02237 0.04595 0.05751 0.06796 0.07164 0.07320 0.07643 0.08847 0.10992 0.12350 0.14079 0.14491 0.15469 0.15620 0.15842 0.15961 0.15987 0.16000 0.16000 0.16002 0.16003 0.16011 0.16039 0.16046 0.16274 0.16339 0.16792 0.17170 0.21140 0.21846 0.21986 0.22050 0.22625 0.23646 0.23925 0.24756 0.24991 0.25572 0.25997 0.26208 0.30221 0.32987 0.33053 0.33403 0.33489 0.33511 0.33772 0.33794 0.34012 0.34134 0.34366 0.34508 0.34706 0.34843 0.34983 0.35005 0.35031 0.35098 0.36262 0.37194 0.40486 0.41444 0.41834 0.42693 0.44448 0.45006 0.45205 0.45344 0.45702 0.46104 0.46703 0.46961 0.48552 0.49436 0.54232 0.62530 0.93256 1.04143</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.48157532D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00218108 0.00000283 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 R36 R37 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 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">3.10139 3.06357 3.97716 3.56370 2.62828 1.88177 2.37875 2.69435 2.81201 2.65041 2.65480 2.72583 2.70133 2.09495 2.08859 2.08315 2.68185 2.82353 2.66745 2.06565 2.66752 2.06752 2.65727 2.06777 2.68445 2.68439 2.86751 2.07109 2.07104 2.65980 2.06879 2.67430 2.07076 2.06869 2.08554 2.09248 2.08581 2.08579 1.81796 1.84900 1.90293 1.90951 1.88941 1.91129 1.92627 1.77369 2.04626 2.06988 2.05726 2.15344 2.09643 2.12603 2.05767 2.01678 1.87446 1.87932 1.91351 1.88247 1.89411 2.08433 2.19322 2.00253 2.05524 2.09712 2.13071 2.05473 2.10582 2.12229 2.12420 2.07806 2.08092 2.07143 2.10596 2.10543 2.11589 2.08120 2.08610 2.11544 2.08052 2.08719 2.12229 2.05125 2.10937 2.09503 2.09025 2.09790 2.08272 2.09709 2.10329 1.94779 1.93264 1.94765 1.87248 1.88787 1.87199 2.11929 1.99885 2.16498 -1.62206 0.56119 2.41600 -1.68393 0.34012 2.52337 -2.54052 0.52626 -0.27040 2.79638 1.80131 -1.41509 0.09650 -3.05758 -1.51770 1.70946 2.74699 -0.30904 -0.99232 -3.13374 1.11265 1.10853 -1.03290 -3.06969 3.07568 -0.04964 0.01330 -3.11202 -3.08494 0.02882 -0.02202 3.09174 -3.06404 -0.01181 -0.00471 3.04752 3.06595 -0.07820 0.00810 -3.13605 -0.00771 3.10910 -3.06938 0.04743 0.42801 -2.72644 -2.79928 0.32945 0.00384 -3.13707 3.12882 -0.01209 0.01388 -3.13555 -3.09961 0.03415 0.00089 3.13752 -3.13815 -0.00152 -0.01115 3.12976 -3.12353 0.01738 0.00201 -3.13172 3.11440 -0.01933 -0.51764 1.56704 -2.63217 2.65374 -1.54477 0.53920 0.01682 -3.13859 -3.09917 0.02861 -0.01331 -3.14103 3.13327 0.00554</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00000 0.00006 -0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="180">0.00007 -0.00003 -0.00053 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 0.00012 -0.00009 -0.00016 -0.00002 -0.00028 -0.00010 0.00004 0.00002 -0.00018 0.00015 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00005 -0.00002 0.00001 0.00005 -0.00001 -0.00002 0.00008 -0.00006 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00008 0.00017 -0.00009 0.00132 0.00131 0.00123 0.00123 0.00148 0.00148 -0.00024 -0.00042 -0.00018 -0.00035 -0.00039 -0.00057 -0.00035 -0.00015 -0.00017 -0.00058 -0.00016 -0.00057 -0.00027 -0.00025 -0.00020 -0.00035 -0.00033 -0.00028 -0.00011 -0.00007 0.00007 0.00011 0.00013 0.00023 -0.00006 0.00004 -0.00051 -0.00041 -0.00011 -0.00002 0.00043 0.00039 0.00003 -0.00001 0.00014 0.00005 0.00005 -0.00004 -0.00072 -0.00051 -0.00063 -0.00042 -0.00004 -0.00003 -0.00009 -0.00008 0.00002 0.00003 -0.00007 -0.00006 0.00003 -0.00001 0.00008 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00017 -0.00018 -0.00017 -0.00017 -0.00018 -0.00017 -0.00008 -0.00004 0.00001 0.00005 -0.00001 -0.00005 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00002 0.00002 -0.00021 -0.00017 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00002 -0.00015 -0.00003 0.00010 -0.00004 -0.00008 -0.00001 0.00005 -0.00001 0.00003 -0.00002 -0.00005 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00008 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00011 -0.00003 0.00058 0.00058 0.00059 0.00060 0.00065 0.00066 0.00004 0.00002 0.00010 0.00008 -0.00005 -0.00006 -0.00031 -0.00015 -0.00010 0.00002 -0.00005 0.00006 -0.00010 -0.00010 -0.00008 -0.00019 -0.00019 -0.00016 -0.00004 0.00002 -0.00003 0.00003 0.00004 0.00002 0.00002 0.00001 0.00004 -0.00007 -0.00007 -0.00018 0.00003 -0.00004 0.00015 0.00007 -0.00009 0.00005 0.00000 0.00014 -0.00048 -0.00031 -0.00058 -0.00042 0.00000 0.00003 -0.00006 -0.00003 0.00000 -0.00005 0.00002 -0.00003 -0.00008 -0.00006 0.00000 0.00002 0.00002 0.00000 0.00005 0.00002 -0.00003 0.00002 -0.00005 0.00000 -0.00016 -0.00017 -0.00016 -0.00013 -0.00014 -0.00014 0.00017 0.00010 0.00003 -0.00004 -0.00008 -0.00002 -0.00010 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00005 -0.00001 -0.00073 -0.00013 0.00007 0.00004 0.00002 0.00004 -0.00001 0.00005 -0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00006 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00012 0.00014 -0.00025 -0.00018 0.00008 -0.00032 -0.00018 0.00003 0.00007 -0.00020 0.00018 0.00000 -0.00005 0.00001 0.00007 0.00004 -0.00006 -0.00001 0.00000 0.00006 -0.00003 -0.00005 0.00016 -0.00011 0.00000 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00015 0.00028 -0.00012 0.00189 0.00190 0.00182 0.00182 0.00213 0.00214 -0.00020 -0.00039 -0.00008 -0.00027 -0.00044 -0.00062 -0.00066 -0.00030 -0.00026 -0.00056 -0.00021 -0.00051 -0.00037 -0.00035 -0.00028 -0.00054 -0.00052 -0.00045 -0.00015 -0.00005 0.00004 0.00014 0.00017 0.00025 -0.00004 0.00005 -0.00046 -0.00048 -0.00018 -0.00020 0.00046 0.00034 0.00018 0.00006 0.00005 0.00010 0.00005 0.00010 -0.00120 -0.00082 -0.00121 -0.00084 -0.00004 0.00000 -0.00014 -0.00011 0.00003 -0.00001 -0.00006 -0.00010 -0.00004 -0.00007 0.00008 0.00005 0.00003 0.00000 0.00006 0.00002 -0.00002 0.00001 -0.00005 -0.00001 -0.00033 -0.00034 -0.00034 -0.00031 -0.00031 -0.00031 0.00009 0.00006 0.00004 0.00001 -0.00009 -0.00006 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">3.10144 3.06356 3.97643 3.56357 2.62835 1.88181 2.37878 2.69439 2.81200 2.65045 2.65477 2.72584 2.70128 2.09494 2.08859 2.08316 2.68186 2.82359 2.66741 2.06566 2.66753 2.06753 2.65728 2.06776 2.68448 2.68438 2.86751 2.07109 2.07103 2.65981 2.06878 2.67428 2.07076 2.06870 2.08554 2.09249 2.08581 2.08591 1.81808 1.84913 1.90269 1.90933 1.88949 1.91097 1.92609 1.77371 2.04633 2.06968 2.05744 2.15345 2.09638 2.12604 2.05774 2.01682 1.87440 1.87931 1.91352 1.88253 1.89408 2.08428 2.19337 2.00242 2.05523 2.09707 2.13076 2.05473 2.10580 2.12230 2.12417 2.07807 2.08094 2.07144 2.10595 2.10543 2.11589 2.08123 2.08607 2.11543 2.08052 2.08720 2.12229 2.05127 2.10935 2.09502 2.09027 2.09789 2.08275 2.09709 2.10326 1.94780 1.93264 1.94766 1.87247 1.88786 1.87199 2.11913 1.99912 2.16486 -1.62017 0.56308 2.41782 -1.68211 0.34226 2.52551 -2.54072 0.52587 -0.27048 2.79611 1.80088 -1.41572 0.09584 -3.05788 -1.51796 1.70890 2.74678 -0.30954 -0.99268 -3.13409 1.11237 1.10799 -1.03342 -3.07014 3.07553 -0.04969 0.01334 -3.11188 -3.08477 0.02907 -0.02206 3.09178 -3.06450 -0.01229 -0.00489 3.04732 3.06641 -0.07785 0.00827 -3.13599 -0.00766 3.10920 -3.06933 0.04753 0.42681 -2.72727 -2.80049 0.32861 0.00380 -3.13708 3.12868 -0.01220 0.01390 -3.13556 -3.09967 0.03405 0.00084 3.13745 -3.13807 -0.00147 -0.01112 3.12975 -3.12347 0.01740 0.00198 -3.13171 3.11434 -0.01934 -0.51797 1.56670 -2.63251 2.65343 -1.54508 0.53889 0.01691 -3.13852 -3.09913 0.02862 -0.01340 -3.14110 3.13320 0.00551</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">0.000073 0.000009 0.007755 0.002181</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">-5.022222e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 6 7 21 36 21 8 9 11 12 10 13 22 23 24 17 21 15 25 16 26 18 27 15 16 20 28 29 19 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.6412 1.6212 2.1046 1.8858 1.3908 0.9958 1.2588 1.4258 1.4881 1.4025 1.4049 1.4424 1.4295 1.1086 1.1052 1.1024 1.4192 1.4941 1.4116 1.0931 1.4116 1.0941 1.4062 1.0942 1.4206 1.4205 1.5174 1.096 1.0959 1.4075 1.0948 1.4152 1.0958 1.0947 1.1036 1.1073 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 6 21 1 1 8 1 1 11 6 6 10 6 6 6 22 22 23 8 8 17 7 7 15 7 7 16 8 8 18 15 15 16 11 11 14 12 12 14 10 10 19 13 13 19 17 17 18 14 14 14 33 33 34 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 6 7 6 7 7 36 8 9 9 11 12 12 10 13 13 22 23 24 23 24 24 17 21 21 15 25 25 16 26 26 18 27 27 16 20 20 14 28 28 14 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 5 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.5071 104.1617 105.9397 109.0301 109.4069 108.2551 109.509 110.3674 101.6247 117.2421 118.5952 117.8725 123.3832 120.1168 121.8127 117.896 115.5531 107.3989 107.6774 109.6363 107.8578 108.5245 119.4232 125.662 114.7365 117.7564 120.1562 122.0805 117.7273 120.6543 121.5985 121.7077 119.0642 119.2279 118.684 120.6626 120.632 121.2316 119.2438 119.5246 121.2059 119.2051 119.5874 121.5985 117.5279 120.8582 120.0362 119.7622 120.2009 119.3313 120.1546 120.5094 111.6 110.7322 111.592 107.2854 108.167 107.2574 121.4263 114.5254 124.0441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 3 3 7 7 2 2 3 3 6 6 36 36 1 1 9 9 1 1 1 8 8 8 1 1 12 12 1 1 11 11 6 6 13 13 6 6 10 10 8 8 21 21 8 8 17 17 7 7 25 25 7 7 26 26 8 8 27 27 16 16 20 20 15 15 20 20 15 15 15 16 16 16 10 10 30 30 13 13 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 6 6 6 6 6 7 7 7 7 7 7 21 21 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 21 21 21 21 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">8 9 8 9 8 9 11 12 11 12 11 12 5 10 10 13 10 13 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 21 17 21 18 27 18 27 19 30 19 30 4 5 4 5 14 28 14 28 14 29 14 29 19 31 19 31 11 28 11 28 12 29 12 29 33 34 35 33 34 35 18 32 18 32 17 32 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-92.9374 32.1536 138.4268 -96.4821 19.4876 144.5787 -145.5611 30.1524 -15.4928 160.2206 103.2076 -81.0789 5.5288 -175.1866 -86.9576 97.945 157.391 -17.7064 -56.8555 -179.5502 63.7501 63.514 -59.1807 -175.8804 176.2234 -2.8441 0.7619 -178.3057 -176.7542 1.6513 -1.2619 177.1435 -175.5563 -0.6766 -0.2698 174.6099 175.6657 -4.4804 0.4639 -179.6823 -0.4418 178.1384 -175.8626 2.7175 24.5229 -156.2138 -160.387 18.8763 0.2198 -179.7409 179.2682 -0.6924 0.7951 -179.6539 -177.5944 1.9566 0.0507 179.7666 -179.803 -0.0871 -0.6386 179.322 -178.9649 0.9956 0.1149 -179.4344 178.4417 -1.1076 -29.6584 89.785 -150.8123 152.0481 -88.5086 30.8941 0.9639 -179.8277 -177.5694 1.639 -0.7624 -179.9679 179.523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="0.128106"
                                 y3="-2.053022"
                                 z3="-0.277522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.659292"
                                 y3="-2.913512"
                                 z3="-1.321414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.501182"
                                 y3="-2.700798"
                                 z3="0.856991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.33072"
                                 y3="-0.699131"
                                 z3="1.612533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.387383"
                                 y3="0.206048"
                                 z3="1.616092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.054102"
                                 y3="-1.083218"
                                 z3="-1.122581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.354461"
                                 y3="-0.950117"
                                 z3="0.201019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.094381"
                                 y3="0.345135"
                                 z3="-1.065746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.573418"
                                 y3="-1.691244"
                                 z3="-2.377713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.68473"
                                 y3="0.981322"
                                 z3="0.050734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4396"
                                 y3="-0.46839"
                                 z3="1.511318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.323979"
                                 y3="-0.566651"
                                 z3="-0.738748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.611476"
                                 y3="1.136635"
                                 z3="-2.128808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.425287"
                                 y3="0.801405"
                                 z3="0.934082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.464968"
                                 y3="0.404932"
                                 z3="1.878419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.349258"
                                 y3="0.304321"
                                 z3="-0.381366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.767084"
                                 y3="2.379712"
                                 z3="0.104159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.697398"
                                 y3="2.525682"
                                 z3="-2.059944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.268694"
                                 y3="3.151919"
                                 z3="-0.944362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.530387"
                                 y3="1.723664"
                                 z3="1.324072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.279463"
                                 y3="0.174991"
                                 z3="1.141745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.776802"
                                 y3="-1.891339"
                                 z3="-3.116008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.341299"
                                 y3="-1.052104"
                                 z3="-2.841986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.055782"
                                 y3="-2.655881"
                                 z3="-2.12967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.696873"
                                 y3="-0.775198"
                                 z3="2.260273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.283298"
                                 y3="-0.96389"
                                 z3="-1.759455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.170242"
                                 y3="0.659733"
                                 z3="-3.002365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.518082"
                                 y3="0.775047"
                                 z3="2.900685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.096626"
                                 y3="0.595469"
                                 z3="-1.116722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.234234"
                                 y3="2.85749"
                                 z3="0.968787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.315539"
                                 y3="3.131712"
                                 z3="-2.883111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.331278"
                                 y3="4.23769"
                                 z3="-0.900435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.24172"
                                 y3="2.410372"
                                 z3="2.132367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.40176"
                                 y3="1.153543"
                                 z3="1.685074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.879128"
                                 y3="2.343697"
                                 z3="0.486464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.689217"
                                 y3="-1.494625"
                                 z3="2.112441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2297999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO4S/c1-11-7-9-12(10-8-11)21(19,20)16(2)14-6-4-3-5-13(14)15(17)18/h3-10,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,9,19,18,17,13,15,16,11,12,14,7,10,8,21,6,4,5,2,3,1/E:(7,8)(9,10)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:36SO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s8;s7;s7;s8;;s11s14;s12s14;s10;s13;s17s18;s14;s4s5s10;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.453380 0.000000 1.450082 2.477377 0.000000 2.744723 4.179913 2.294700 0.000000 4.587792 5.893740 4.166071 2.247048 0.000000 1.747072 2.515001 2.615529 2.775768 3.821876 0.000000 1.717366 2.579919 2.634121 3.043939 5.081755 2.751510 0.000000 2.804805 3.709382 3.650549 2.884359 3.531212 1.430051 3.046178 0.000000 2.727062 2.755848 3.554181 4.118890 4.779191 1.488201 3.971348 2.469326 0.000000 3.549841 4.748364 3.950803 2.321306 2.439349 2.456967 3.604126 1.414133 3.612804 0.000000 2.725990 3.822548 3.029591 2.781755 4.874998 3.678857 1.398640 3.704611 5.069340 3.741177 0.000000 2.691447 2.935718 3.883620 4.347746 6.225913 3.438837 1.403629 3.552952 4.374999 4.369125 2.419624 0.000000 3.761403 4.320929 4.863440 4.229064 4.753517 2.477127 3.694257 1.410592 2.997363 2.434420 4.475884 3.667471 0.000000 4.526272 5.151563 5.261989 5.033041 6.872558 5.276987 2.809543 4.963355 6.493715 5.188925 2.426630 2.425452 5.078300 0.000000 4.018774 4.950906 4.414399 3.961931 5.861602 4.858441 2.425501 4.619594 6.230343 4.570848 1.396006 2.795249 5.104681 1.403986 0.000000 3.992953 4.298146 5.038865 5.185050 7.027221 4.675922 2.427345 4.496217 5.674541 5.097654 2.797522 1.391945 4.408369 1.408288 2.428728 0.000000 4.835965 5.994813 5.289692 3.456137 3.104211 3.742341 4.565215 2.441457 4.771779 1.401831 4.513824 5.111589 2.804784 5.490040 4.995800 5.542557 0.000000 4.982270 5.654279 5.988581 4.928245 5.111747 3.745670 4.626365 2.429158 4.318663 2.795502 5.126904 4.520708 1.393405 5.379020 5.478033 4.911975 2.418445 0.000000 5.430206 6.375637 6.171567 4.623002 4.441050 4.244314 5.001954 2.814810 5.059998 2.423797 5.145081 5.174683 2.428213 5.575565 5.427178 5.454472 1.394307 1.401098 0.000000 6.017353 6.594496 6.716451 6.348679 8.067188 6.712020 4.300797 6.264949 7.913359 6.387499 3.793827 3.790647 6.221394 1.491275 2.512431 2.513587 6.448002 6.278896 6.388665 0.000000 3.574178 4.923645 3.393159 1.373260 1.205594 2.865619 3.918703 2.511252 4.045728 1.481277 3.792355 5.027720 3.795189 5.742795 4.806786 5.832589 2.489962 4.275452 3.773009 6.986107 0.000000 2.983622 2.515506 4.063977 4.907880 5.797149 2.168803 4.053498 3.050614 1.104407 4.370900 5.324412 4.125652 3.189126 6.427414 6.381711 5.415123 5.439854 4.542208 5.512935 7.806972 4.965498 0.000000 3.698145 3.844545 4.448219 4.581332 4.748863 2.148068 4.788415 2.581106 1.101676 3.596350 5.795444 5.140437 2.879495 7.137766 6.892415 6.346415 4.559260 4.014294 4.735532 8.501823 4.168897 1.796400 0.000000 2.926304 2.844517 3.367335 4.284702 4.898421 2.119165 4.468948 3.326007 1.106673 4.256887 5.500873 5.047955 4.058226 7.168090 6.772779 6.405765 5.516388 5.357113 5.979549 8.630549 4.331977 1.786946 1.777924 0.000000 2.897712 4.171604 2.666922 2.129903 4.249584 3.821582 2.168766 3.940322 5.244452 3.693164 1.098503 3.418346 4.962954 3.418874 2.159787 3.895993 4.546798 5.612849 5.436487 4.670826 3.318515 5.685234 5.944763 5.512321 0.000000 2.833229 2.574937 4.197138 4.949902 6.702216 3.399719 2.169421 3.688291 3.973103 4.775550 3.413986 1.096037 3.595601 3.416950 3.891119 2.154938 5.573000 4.599125 5.497355 4.666958 5.525649 3.473415 4.750427 4.671992 4.325571 0.000000 3.856530 4.035072 5.128091 4.948788 5.646766 2.711582 3.895896 2.168755 2.808235 3.423230 4.923168 3.584567 1.088680 5.333246 5.552595 4.402594 3.893421 2.155880 3.413644 6.476567 4.675194 2.624652 2.769404 3.912819 5.523249 3.193875 0.000000 4.879647 5.906495 5.037275 4.318080 6.070293 5.692128 3.408578 5.382127 7.119301 5.082165 2.153973 3.883723 5.934701 2.165928 1.088501 3.418230 5.362663 6.165377 5.896913 2.726711 5.144937 7.359787 7.741469 7.615509 2.475922 4.979551 6.487402 0.000000 4.844369 4.916311 5.991724 6.211353 7.976861 5.417382 3.412440 5.197290 6.242480 5.910661 3.885637 2.153059 4.845968 2.167695 3.416062 1.088152 6.249573 5.253385 5.945738 2.723683 6.777314 5.825089 6.865705 7.032031 4.984089 2.476462 4.665398 4.320140 0.000000 5.589907 6.849962 5.823275 3.725627 2.962921 4.614728 5.288296 3.427903 5.685659 2.159811 4.985266 5.951279 3.897407 6.021534 5.378194 6.286252 1.092741 3.412502 2.163122 6.868179 2.688450 6.431255 5.460621 6.326890 4.843113 6.515700 4.986005 5.536543 7.038883 0.000000 5.819569 6.319330 6.931161 5.993060 6.183734 4.627156 5.381643 3.416785 5.009849 3.886683 5.945776 5.024265 2.153343 5.830529 6.151318 5.261521 3.405329 1.091189 2.160477 6.570083 5.366439 5.049559 4.648625 6.090349 6.537838 4.979007 2.479115 6.858249 5.387008 4.312042 0.000000 6.487748 7.435004 7.205569 5.539604 5.178283 5.332751 5.944723 3.903259 6.115001 3.410804 5.970051 6.038935 3.412266 6.148042 6.068241 6.135816 2.156668 2.162692 1.088460 6.754841 4.644898 6.540734 5.724656 7.039691 6.263587 6.392144 4.309048 6.423082 6.540237 2.492844 2.487150 0.000000 6.530794 7.287396 7.088425 6.402447 7.957939 7.130609 4.833141 6.554930 8.424957 6.441909 4.065077 4.558914 6.582821 2.165923 2.691306 3.398646 6.341947 6.479479 6.354590 1.099198 6.964488 8.440126 8.948132 9.137309 4.767615 5.510657 6.992540 2.497104 3.724447 6.594832 6.814981 6.602673 0.000000 6.476517 6.933319 7.098337 6.983119 8.840336 7.386757 4.796711 7.100731 8.558748 7.274549 4.284807 4.278635 7.120744 2.143463 3.036865 3.033829 7.442789 7.287500 7.443279 1.102112 7.762342 8.396209 9.236564 9.202115 5.117310 5.106183 7.298160 3.152232 3.140841 7.856520 7.580829 7.844146 1.767875 0.000000 6.518207 6.979519 7.384576 7.006358 8.612828 7.038181 4.832594 6.487404 8.131396 6.717898 4.559442 4.062026 6.200272 2.166259 3.394778 2.693081 6.657296 6.133103 6.363663 1.098931 7.508535 7.931134 8.645497 8.940521 5.510459 4.766825 6.364260 3.723394 2.497762 7.148184 6.241760 6.639265 1.766276 1.768128 0.000000 3.053914 4.395463 2.107709 1.005604 2.454062 3.322348 3.635106 3.720137 4.495948 3.221951 3.347238 5.009606 5.106197 5.728738 4.573875 5.902670 4.364602 5.878382 5.577746 7.047154 2.019470 5.322270 5.016710 4.413433 2.496569 5.572624 5.754110 4.845008 6.947803 4.532758 6.945900 6.485752 7.101085 7.581385 7.779439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3679415 0.2792115 0.2341543</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.2972 8.2404 -2.2641</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.2280 117.5018 29.0498 -41.4698 20.1156 -4.3458 -7.8133 15.8761 17.0499 -2.7425</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3468.6872 -2379.9884 -1425.0385 103.4563 -114.3782 -40.2395 -82.5968 -202.3492 -45.1627 -933.2586 -821.6915 -627.0519 22.2098 -61.0429 42.4614</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="S"
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                                 x3="0.276497"
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                                 z3="-0.58643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.928001"
                                 y3="-2.594313"
                                 z3="-2.032029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-0.050054"
                                 y3="-3.320043"
                                 z3="0.509489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.437844"
                                 y3="-0.756292"
                                 z3="1.593573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.218246"
                                 y3="1.318172"
                                 z3="2.250985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.509749"
                                 y3="-1.18172"
                                 z3="-1.096603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.458085"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.28823"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.904514"
                                 y3="-1.897825"
                                 z3="-2.339846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.386352"
                                 y3="1.055519"
                                 z3="-0.020986">
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                                 y3="-0.893241"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.18874"
                                 y3="-0.089027"
                                 z3="-0.713914">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.067948"
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                                 z3="-2.453242">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.331806"
                                 y3="0.868643"
                                 z3="1.251937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.579515"
                                 y3="0.004214"
                                 z3="2.091452">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.123454"
                                 y3="0.807079"
                                 z3="-0.151868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.257012"
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                                 z3="-0.151131">
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                                 y3="3.069744"
                                 z3="-1.399745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.365032"
                                 y3="1.811872"
                                 z3="1.839585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.725486"
                                 y3="0.583473"
                                 z3="1.355475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.151913"
                                 y3="-1.893213"
                                 z3="-3.153829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.844166"
                                 y3="-1.440946"
                                 z3="-2.700208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.105986"
                                 y3="-2.947909"
                                 z3="-2.071678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.052898"
                                 y3="-1.572651"
                                 z3="2.187543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.050844"
                                 y3="-0.169339"
                                 z3="-1.796298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.995684"
                                 y3="0.252471"
                                 z3="-3.357005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.737287"
                                 y3="0.0323"
                                 z3="3.175647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.702564"
                                 y3="1.460716"
                                 z3="-0.814051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.367693"
                                 y3="3.067012"
                                 z3="0.755038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.766851"
                                 y3="2.719659"
                                 z3="-3.538494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.926666"
                                 y3="4.157555"
                                 z3="-1.472518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.096716"
                                 y3="2.120811"
                                 z3="2.864542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.357083"
                                 y3="1.322848"
                                 z3="1.892425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.480655"
                                 y3="2.721472"
                                 z3="1.225135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.762811"
                                 y3="-1.010207"
                                 z3="2.499953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2297999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8NO2.C7H7O2S/c1-9-7-5-3-2-4-6(7)8(10)11;1-6-2-4-7(5-3-6)10(8)9/h2-5,10H,1H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,19,18,17,13,10,8,21,6,4,5;20,15,16,11,12,14,7,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1OO1N2C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s6;s6;s8;s7;s7;s8;;s11s14;s12s14;s10;s13;s17s18;s14;s4s5s10;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.641185 0.000000 1.621172 2.818260 0.000000 3.113278 4.703247 3.110309 0.000000 5.142792 6.599289 5.408041 2.311843 0.000000 2.104622 2.968681 3.046747 2.724556 4.237661 0.000000 1.885826 2.819532 2.866397 3.233130 4.777361 3.236094 0.000000 2.924219 3.681194 4.122369 2.959475 3.733483 1.425788 3.266011 0.000000 2.811735 2.933086 3.685165 4.122216 5.613982 1.488053 4.307822 2.487880 0.000000 3.673498 4.766738 4.605718 2.427367 2.433697 2.485441 3.460760 1.442448 3.790494 0.000000 2.838182 4.032278 3.131974 3.071963 4.493239 4.120810 1.402535 4.163436 5.355650 3.922619 0.000000 2.829687 3.098926 4.116840 4.349924 5.494757 3.875467 1.404862 3.523972 4.761317 3.817253 2.471655 0.000000 3.809166 4.016052 5.227733 4.375202 4.863971 2.495009 4.046092 1.429481 2.889010 2.460389 5.142624 3.813346 0.000000 4.685440 5.343667 5.434455 5.050414 5.657141 5.758497 2.801414 5.267732 6.926277 4.890427 2.467754 2.467449 5.752060 0.000000 4.148021 5.146157 4.524149 4.118911 4.976992 5.319043 2.409062 5.080221 6.584883 4.614731 1.411552 2.833986 5.890614 1.420551 0.000000 4.142750 4.463685 5.248017 5.127974 5.879512 5.129758 2.410717 4.570777 6.114264 4.518540 2.834560 1.411592 4.782001 1.420517 2.443961 0.000000 4.900218 5.821188 5.944258 3.665939 2.829179 3.773614 4.339015 2.471030 4.921849 1.419171 4.745073 4.324540 2.808573 5.056394 5.078648 4.682928 0.000000 5.001015 5.228789 6.430614 5.156723 5.064941 3.783757 4.816071 2.476624 4.275394 2.844521 5.786097 4.325292 1.406166 5.890315 6.252448 4.940484 2.436241 0.000000 5.460849 6.024717 6.739875 4.875304 4.221214 4.289686 4.942476 2.865860 5.131601 2.467458 5.612086 4.558408 2.443805 5.555336 5.880609 4.887747 1.407507 1.415177 0.000000 6.201949 6.798312 6.899181 6.350540 6.614570 7.217746 4.318690 6.609993 8.398614 6.091980 3.856695 3.856167 6.988708 1.517422 2.553260 2.552844 5.999501 6.904660 6.413468 0.000000 3.919888 5.349252 4.331306 1.390827 1.258782 3.029048 3.711710 2.612691 4.454693 1.494149 3.672279 4.478369 3.875304 5.066384 4.405705 5.082745 2.453797 4.330149 3.776620 6.231993 0.000000 2.951103 2.464958 4.082872 4.890008 6.376682 2.206003 4.334951 2.887043 1.108602 4.308676 5.560853 4.513118 2.847119 6.866030 6.710944 5.880656 5.291683 4.202495 5.265335 8.312553 5.176561 0.000000 3.839197 4.000745 4.651906 4.569798 5.702528 2.102241 5.195906 2.730594 1.105235 3.941547 6.199853 5.577024 2.921255 7.687411 7.380028 6.867324 4.925030 4.166203 5.034416 9.119380 4.668863 1.809431 0.000000 2.913061 3.054780 3.320807 4.322460 6.074328 2.103734 4.676034 3.390252 1.102353 4.555288 5.598499 5.334923 3.970144 7.428464 6.928247 6.718084 5.803861 5.360537 6.150712 8.934628 4.935668 1.787091 1.791898 0.000000 2.942045 4.343291 2.661907 2.687571 4.365921 4.183970 2.168478 4.488695 5.417498 4.211273 1.093094 3.451047 5.654859 3.468241 2.196883 3.927233 5.204784 6.417843 6.224140 4.748295 3.613949 5.787418 6.252565 5.478216 0.000000 2.935703 2.682694 4.433663 4.899662 6.067810 3.767269 2.176695 3.415418 4.350629 4.057873 3.454881 1.094085 3.350891 3.465546 3.927368 2.192723 4.536136 3.927828 4.484681 4.743450 4.976050 3.882304 5.137623 5.007547 4.340066 0.000000 3.894518 3.682432 5.348537 5.071620 5.837801 2.725910 4.445481 2.181841 2.546440 3.453481 5.687329 4.152482 1.094215 6.352101 6.521455 5.248599 3.902740 2.162685 3.430566 7.627160 4.780130 2.160937 2.591511 3.623158 6.186257 3.448922 0.000000 5.006277 6.106758 5.110369 4.533933 5.202477 6.145183 3.404333 5.945114 7.462732 5.316939 2.169139 3.929924 6.845270 2.180271 1.095974 3.438278 5.738389 7.166573 6.657200 2.757080 4.851099 7.674356 8.237035 7.737787 2.527723 5.023156 7.527223 0.000000 4.997840 5.062107 6.220093 6.093896 6.668639 5.850685 3.405965 5.156004 6.711720 5.166257 3.930498 2.168732 5.079321 2.180899 3.438690 1.095946 5.103037 5.022622 5.028511 2.757528 5.911017 6.347389 7.405195 7.399788 5.023107 2.519934 5.477226 4.346242 0.000000 5.651429 6.714801 6.526174 3.914807 2.453515 4.636861 4.912027 3.449037 5.875040 2.156077 5.031479 4.976607 3.902741 5.212007 5.171768 5.108832 1.094757 3.436540 2.181799 5.967893 2.580020 6.318991 5.868594 6.686904 5.425662 5.354408 4.996893 5.649750 5.545244 0.000000 5.806965 5.777565 7.306022 6.234627 6.130968 4.662133 5.640156 3.463418 4.904303 3.940305 6.689734 4.960089 2.169763 6.570653 7.090000 5.501061 3.432269 1.095800 2.182583 7.488928 5.425237 4.644871 4.725314 6.005511 7.383963 4.395561 2.484415 8.036203 5.383605 4.349262 0.000000 6.502471 7.024283 7.785324 5.814473 4.857442 5.384157 5.832287 3.960555 6.194842 3.455558 6.420383 5.321155 3.438333 6.031101 6.499649 5.419711 2.174272 2.184972 1.094706 6.668907 4.627063 6.284054 6.043777 7.227545 7.081665 5.262357 4.336558 7.214410 5.397804 2.519086 2.522170 0.000000 6.702394 7.499970 7.234976 6.365881 6.395266 7.617731 4.839845 7.005609 8.902239 6.286904 4.108311 4.618344 7.518605 2.180254 2.716533 3.431014 6.154156 7.401564 6.732086 1.103618 6.207957 8.937633 9.582714 9.409129 4.833717 5.581560 8.254143 2.511317 3.758074 5.933386 8.062988 6.942102 0.000000 6.645553 7.096637 7.259896 7.112184 7.583811 7.896869 4.812761 7.409572 9.000870 7.014737 4.348494 4.338755 7.770160 2.172159 3.081119 3.071523 7.015826 7.767144 7.390973 1.107294 7.141273 8.841650 9.797517 9.468415 5.195865 5.173444 8.310227 3.189907 3.175130 7.039770 8.303525 7.670978 1.780528 0.000000 6.700152 7.175516 7.585471 6.874533 6.920757 7.517334 4.840317 6.736335 8.649704 6.224949 4.614857 4.112382 6.911122 2.180263 3.427584 2.720851 5.906086 6.625484 6.109684 1.103761 6.565379 8.496850 9.294463 9.294874 5.578103 4.836302 7.555280 3.751729 2.520557 5.877377 7.087205 6.211182 1.787696 1.780323 0.000000 3.877081 5.503519 3.497260 0.995792 2.385531 3.609525 3.980199 3.924275 4.922561 3.280866 3.524507 5.176125 5.341694 5.571602 4.477915 5.848954 4.398376 6.079976 5.691870 6.778694 1.962407 5.754837 5.328841 4.977174 2.888281 5.805929 6.040430 4.668433 6.852621 4.452478 7.167055 6.571562 6.653590 7.516990 7.384542 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3299673 0.2749258 0.2277003</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= 238 239 239 239 239 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 65465 LenC2= 11630 LenP2D= 36900.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 6.36D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 239 239 239 239 240 MxSgAt= 36 MxSgA2= 36.</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">0</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">-1332.10206239829</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1331.93996916444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162093233850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.51489948139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.574930316952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67491610803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160016626637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.76797319534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093057087312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78363647159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015663276244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78573764571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002101174121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78609656534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358919637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78613119026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034624917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78613563047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004440211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618009275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044462280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618124291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001150157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618066928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000573625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618175228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001082997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618181114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618181587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618181604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618181609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.78618181608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1332.78618182</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.329428818919e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.021323992988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.412351661045e+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">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</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">1.57656236e+00 2.18599664e+00 -5.15729678e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">16 8 8 8 8 7 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010035076 0.106199422 -0.012911100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068406312 -0.108545861 -0.129366661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064014905 -0.097342905 0.133360040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002015681 -0.000546286 0.014592055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070136266 0.011848203 0.019383153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036388275 0.032945936 -0.031497960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045491266 0.043221801 0.020034420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003304066 -0.006946272 0.007405515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002224017 -0.012924022 0.000897519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003291608 0.004763514 0.001257239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011211514 -0.007152450 0.016307518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003869702 -0.007559403 -0.017177486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001539753 -0.006306050 -0.001993118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003722013 0.005772208 -0.000291276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210077 -0.001228053 -0.000526014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297853 0.000624071 0.001965801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006443868 0.003621304 0.007704053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002692476 0.008062686 -0.009282343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000527405 0.010634943 -0.000279748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010275974 0.008620960 0.003827847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048283596 -0.006215884 -0.011567631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000637244 -0.000706790 -0.001763123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915349 0.003768815 0.005228417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292603 0.000348728 -0.002043946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004074562 0.001108565 -0.005057166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000934334 -0.001210122 0.000345303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001899287 -0.003034379 -0.003176714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415466 0.001629793 0.004047158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024222 0.001432284 -0.003229503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001389880 0.000140701 0.001275087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130149 0.001636465 -0.002467773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014309 0.004384170 0.000247073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721939 0.000867146 0.003016347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003366628 -0.001473920 0.001326642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000897652 0.000723303 -0.003607002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808024 0.008837378 -0.005982622</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.133360040</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029528120</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">-1332.87799273652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801317266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020436147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801284960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000323062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801323414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801332042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801336148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801336610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801336662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801336665</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">-1332.87801336666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1332.87801337</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.327313439598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.882915479379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344966106319e+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">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</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="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-88.279778 -18.812105 -18.766937 -18.765101 -18.764851 -14.038964 -10.041508 -9.970015 -9.961952 -9.945229 -9.943285 -9.937784 -9.936002 -9.934201 -9.929820 -9.929787 -9.929472 -9.929327 -9.928983 -9.925441 -9.909974 -7.871579 -5.891783 -5.889777 -5.888048 -1.019618 -0.964248 -0.935513 -0.875804 -0.855883 -0.809983 -0.789559 -0.734315 -0.717363 -0.703563 -0.691394 -0.664372 -0.627071 -0.614474 -0.603167 -0.576925 -0.550253 -0.548237 -0.538508 -0.496857 -0.478035 -0.455211 -0.449701 -0.443826 -0.430580 -0.426455 -0.418528 -0.413349 -0.405844 -0.402499 -0.401960 -0.395536 -0.392284 -0.390968 -0.370631 -0.361301 -0.358754 -0.353594 -0.347214 -0.340221 -0.337112 -0.335669 -0.325899 -0.324557 -0.278520 -0.276854 -0.255012 -0.253529 -0.250488 -0.247277 -0.239555 -0.239265 -0.233959 -0.230867 -0.200499 -0.132156 -0.091002 -0.077427 -0.062102 -0.045320 -0.018316 -0.013892 -0.002465 0.016293 0.039616 0.073284 0.074999 0.081446 0.086396 0.096868 0.099579 0.107242 0.115460 0.121877 0.130093 0.132388 0.141464 0.143467 0.146790 0.155874 0.161108 0.167060 0.170233 0.173645 0.180153 0.191882 0.196117 0.206768 0.210992 0.220328 0.236993 0.242411 0.249827 0.251589 0.257010 0.261781 0.272321 0.274125 0.293763 0.297938 0.304952 0.311315 0.316329 0.327253 0.328624 0.330352 0.337061 0.345221 0.349455 0.354903 0.361553 0.361866 0.370513 0.373521 0.374505 0.380976 0.387905 0.399606 0.406600 0.408786 0.414366 0.420855 0.432162 0.436752 0.439939 0.453060 0.460872 0.473324 0.485644 0.494374 0.508153 0.516633 0.522705 0.532745 0.551851 0.576072 0.581274 0.598580 0.602501 0.606022 0.615439 0.622976 0.631807 0.636219 0.649854 0.662044 0.682455 0.686585 0.698564 0.720248 0.727186 0.736425 0.747678 0.763392 0.781381 0.793581 0.799029 0.815649 0.841783 0.853781 0.858362 0.862453 0.866078 0.900477 0.906451 0.916583 0.928779 0.943587 0.952858 0.970044 0.985477 0.991051 1.003860 1.027960 1.042001 1.055328 1.067433 1.073787 1.083659 1.103208 1.115295 1.139619 1.149474 1.169906 1.206983 1.221558 1.227786 1.263674 1.273657 1.334616 1.360815 1.401086 1.448328 1.461211 1.478597 1.583654 1.631665 1.752407 5.116117 5.137140 5.192405 7.433234 22.251706 22.289433 22.479923 22.515814 22.545582 22.554843 22.563822 22.578226 22.597384 22.635069 22.654519 22.671770 22.691537 22.756418 22.762331 31.547682 41.416953 41.445043 41.471056 41.551356 191.675582</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">121.097855 29.115379 29.118621 29.117147 29.119177 22.047818 15.956543 15.955688 15.953288 15.953819 15.956714 15.954279 15.954258 15.955398 15.953017 15.955417 15.955283 15.954784 15.954881 15.956487 15.955935 18.406147 17.467986 17.473324 17.477486 2.505900 2.599285 2.841648 2.826990 1.846667 1.526413 1.588575 1.663321 1.647686 1.623194 1.671979 1.901245 1.620452 1.878681 2.029804 1.463129 1.499038 1.688849 1.615877 1.335429 1.534654 1.493234 1.542063 1.370004 1.411268 1.601187 1.362632 2.030356 1.391380 1.350579 1.595217 1.500068 1.491355 1.976788 1.364480 1.231475 1.226884 1.661095 1.195072 1.360247 1.681287 1.480222 1.644536 1.392190 2.145075 1.585388 1.413784 1.334294 2.013717 1.494898 2.151145 2.217178 2.067744 2.321400 1.882929 2.605361 1.820612 1.867624 1.407710 1.926885 2.612472 1.989050 2.716681 2.753216 1.649853 1.700554 1.576965 1.173828 1.714155 1.253992 1.313019 1.407800 1.145559 1.168371 1.452298 1.284990 1.271937 1.572729 1.252332 1.727846 1.367136 1.263293 1.616525 1.178406 1.148296 1.250167 1.519680 1.237477 1.487636 1.675728 1.466706 1.320742 1.333462 1.430281 1.514083 1.340419 1.723990 1.387408 1.619682 1.583715 1.501624 1.916108 1.748280 1.688032 1.612675 2.024863 1.688976 1.555187 1.679327 1.691325 1.917292 2.118072 1.770513 1.960612 2.015467 1.724877 2.083784 1.729026 1.985920 2.068716 1.846937 2.310552 1.912507 2.059854 2.325411 2.132954 1.820612 1.953096 2.071839 2.244508 2.192151 2.110578 2.003703 2.575246 2.213832 2.164129 2.529771 3.000025 3.108519 2.538893 2.584509 2.093077 2.195029 2.645052 2.395039 2.352088 2.703348 2.653279 2.327855 2.363978 2.367222 2.480176 2.498088 2.329686 2.612831 2.726055 2.465698 2.858500 2.681046 2.703296 2.737204 2.866664 2.978853 2.868133 2.804775 2.987062 2.893872 2.967723 2.979601 2.936835 2.979911 3.026710 2.963247 3.006806 2.910761 2.748436 2.703593 2.870289 2.902109 2.852071 2.734428 2.682085 2.787054 2.684032 2.802089 2.892102 3.033702 2.628649 2.808420 3.003607 2.988283 4.515947 3.426278 3.849225 3.065088 4.747161 4.811991 5.208664 13.898227 13.849432 13.823838 29.751955 57.411430 57.405948 57.404756 57.410196 57.403885 57.402904 57.398758 57.404639 57.401543 57.384207 57.395757 57.398906 57.398436 57.381637 57.383993 80.066125 105.856849 105.853912 105.852282 105.840549 495.427934</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.327313439598D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13434.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T20:21:34.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O O N C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.144913 -0.557729 -0.555191 -0.447443 -0.190419 -0.520467 -0.117486 0.313654 -0.613010 0.239622 -0.186816 -0.239929 -0.274560 0.486137 -0.406068 -0.383448 -0.377882 -0.236775 -0.240286 -0.817303 0.087200 0.243246 0.241600 0.258432 0.277881 0.270191 0.242898 0.249308 0.248366 0.261899 0.234682 0.239813 0.232958 0.245496 0.231138 0.415379</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="75">-14.03896 -10.04151 -9.97002 -9.96195 -9.94523 -9.94328 -9.93778 -9.93600 -9.93420 -9.92982 -9.92979 -9.92947 -9.92933 -9.92898 -9.92544 -9.90997 -7.87158 -5.89178 -5.88978 -5.88805 -1.01962 -0.96425 -0.93551 -0.87580 -0.85588 -0.80998 -0.78956 -0.73431 -0.71736 -0.70356 -0.69139 -0.66437 -0.62707 -0.61447 -0.60317 -0.57693 -0.55025 -0.54824 -0.53851 -0.49686 -0.47803 -0.45521 -0.44970 -0.44383 -0.43058 -0.42645 -0.41853 -0.41335 -0.40584 -0.40250 -0.40196 -0.39554 -0.39228 -0.39097 -0.37063 -0.36130 -0.35875 -0.35359 -0.34721 -0.34022 -0.33711 -0.33567 -0.32590 -0.32456 -0.27852 -0.27685 -0.25501 -0.25353 -0.25049 -0.24728 -0.23955 -0.23926 -0.23396 -0.23087 -0.20050</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.13216 -0.09100 -0.07743 -0.06210 -0.04532 -0.01832 -0.01389 -0.00246 0.01629 0.03962 0.07328 0.07500 0.08145 0.08640 0.09687 0.09958 0.10724 0.11546 0.12188 0.13009 0.13239 0.14146 0.14347 0.14679 0.15587 0.16111 0.16706 0.17023 0.17364 0.18015 0.19188 0.19612 0.20677 0.21099 0.22033 0.23699 0.24241 0.24983 0.25159 0.25701 0.26178 0.27232 0.27413 0.29376 0.29794 0.30495 0.31131 0.31633 0.32725 0.32862 0.33035 0.33706 0.34522 0.34945 0.35490 0.36155 0.36187 0.37051 0.37352 0.37451 0.38098 0.38790 0.39961 0.40660 0.40879 0.41437 0.42086 0.43216 0.43675 0.43994 0.45306 0.46087 0.47332 0.48564 0.49437 0.50815 0.51663 0.52271 0.53275 0.55185 0.57607 0.58127 0.59858 0.60250 0.60602 0.61544 0.62298 0.63181 0.63622 0.64985 0.66204 0.68246 0.68659 0.69856 0.72025 0.72719 0.73642 0.74768 0.76339 0.78138 0.79358 0.79903 0.81565 0.84178 0.85378 0.85836 0.86245 0.86608 0.90048 0.90645 0.91658 0.92878 0.94359 0.95286 0.97004 0.98548 0.99105 1.00386 1.02796 1.04200 1.05533 1.06743 1.07379 1.08366 1.10321 1.11529 1.13962 1.14947 1.16991 1.20698 1.22156 1.22779 1.26367 1.27366 1.33462 1.36081 1.40109 1.44833 1.46121 1.47860 1.58365 1.63167 1.75241 5.11612 5.13714 5.19241 7.43323 22.25171 22.28943 22.47992 22.51581 22.54558 22.55484 22.56382 22.57823 22.59738 22.63507 22.65452 22.67177 22.69154 22.75642 22.76233 31.54768 41.41695 41.44504 41.47106 41.55136 191.67558</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">0.74110 1.22726 0.97914 1.00380 1.15188 0.60829 1.79732 1.79668 1.79559 0.21026 0.20938 0.20865 0.68979 0.69203 0.68845 0.54906 0.43310 0.29737 1.13286 0.85892 0.97917 1.01766 1.12907 1.20971 0.91689 0.45002 0.49848 0.33690 1.13287 0.85888 0.98276 1.01667 1.19177 1.03185 1.03281 0.47413 0.39199 0.39493 1.13237 0.85933 0.95412 0.90105 1.24056 1.08004 1.12464 0.48768 0.29173 0.33890 1.13254 0.85916 0.97475 0.86283 1.02873 1.19843 1.14622 0.35484 0.38471 0.31230 1.15993 0.83012 0.87161 0.89869 0.85591 0.90460 1.08284 0.32125 0.09252 0.21662 1.17445 0.81387 0.74921 0.59339 0.81165 0.83269 0.92564 0.15177 0.06665 -0.02309 1.17441 0.81388 0.76195 0.39657 0.79482 0.83780 0.92790 0.21182 -0.08521 -0.01411 1.17425 0.81432 0.73346 0.71934 0.92889 0.92365 0.83732 0.18755 0.22072 0.13659 1.17435 0.81389 0.75365 0.46134 0.79978 0.92291 0.88139 0.21128 -0.14850 -0.07861 1.17439 0.81401 0.75849 0.53135 0.84483 0.85271 0.91410 0.13076 0.17077 0.04766 1.17439 0.81400 0.75709 0.53184 0.82538 0.82573 0.96052 0.06716 0.04938 0.18132 1.17437 0.81402 0.75352 0.53307 0.75881 0.92835 0.93015 0.23888 0.00535 0.13225 1.17446 0.81404 0.76294 0.38933 0.82101 0.82353 0.91433 0.04520 0.01675 -0.21285 1.17439 0.81404 0.75245 0.55913 0.83618 0.83612 0.93867 0.13424 0.13413 0.19934 1.17439 0.81404 0.75228 0.55957 0.84311 0.84933 0.91877 0.19099 0.21409 0.05877 1.17441 0.81398 0.75623 0.57564 0.73516 0.91774 0.94982 0.21118 0.08901 0.12188 1.17443 0.81409 0.75745 0.54789 0.74195 0.92006 0.93771 0.23412 0.01002 0.10133 1.17440 0.81414 0.75578 0.53954 0.75521 0.94402 0.90826 0.23470 0.14051 -0.03441 1.17419 0.81433 0.72350 0.73328 0.90280 0.90397 0.92850 0.19024 0.19610 0.23352 1.17462 0.81384 0.80535 0.23629 0.75272 0.78887 0.90354 0.16441 0.09435 0.14999 0.50549 0.24909 0.50587 0.24718 0.51008 0.22438 0.50813 0.20215 0.50830 0.21763 0.51448 0.23688 0.51432 0.24156 0.51444 0.24328 0.50998 0.21395 0.51479 0.24980 0.51457 0.24611 0.50932 0.25915 0.50531 0.25027 0.50933 0.26104 0.47060 0.14430</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O O N C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.920839 -0.529691 -0.508659 -0.410426 -0.254514 -0.234096 -0.096235 0.180171 -0.676079 0.208532 -0.239065 -0.186811 -0.268772 0.451254 -0.378689 -0.375347 -0.345037 -0.239038 -0.232165 -0.800431 0.116030 0.245422 0.246945 0.265537 0.289722 0.274079 0.248645 0.244123 0.242272 0.276079 0.235407 0.239325 0.231527 0.244414 0.229628 0.385102</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">9.04218260e-01 2.09008362e+00 -3.18560849e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2983 5.3125 -0.8097</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8447</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.2549 -140.7270 -117.7788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.5410 13.3035 -10.4109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9987 -13.4734 9.4748 13.5410 13.3035 -10.4109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.1994 116.8856 52.2382 -37.1746 14.0003 24.0655 -25.3266 7.3113 9.9393 3.4384</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2985.8662 -2593.0992 -1876.5695 136.1022 -321.7278 0.6147 -162.1477 -310.7903 -224.5612 -936.6444 -819.9260 -760.4596 -34.0264 -80.3929 83.3213</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">-1332.8780134</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.871E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.734E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.9729136,-10.0171738,7.0442602,10.067372,9.8908068,-7.7402635</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9042183 2.0900836 -0.3185608</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.27649698"
                        y3="-2.17090282"
                        z3="-0.58643007">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038794 0.000100163 -0.000015370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004487 -0.000004364 0.000002019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014484 -0.000034376 0.000048093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010349 0.000006884 -0.000003426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007759 -0.000003466 -0.000018964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002266 -0.000019001 -0.000004612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000056489 -0.000058189 -0.000050132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005197 0.000014342 -0.000028308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021983 -0.000001090 0.000013386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003569 -0.000001307 -0.000001809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009933 0.000020659 0.000022561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007362 -0.000003861 0.000022937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003796 -0.000018647 0.000005831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004406 0.000003011 -0.000004872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014608 -0.000011916 0.000004003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001797 0.000000470 0.000002595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000668 -0.000002048 0.000003226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006446 0.000006271 0.000002916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006385 -0.000004315 -0.000016687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004910 -0.000004421 -0.000000833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017026 0.000023151 0.000017528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006103 -0.000005587 0.000003788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003675 0.000000846 0.000002491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004989 -0.000004055 0.000002717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007867 -0.000000527 0.000003107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000780 -0.000002693 0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001832 -0.000001560 -0.000001631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003476 0.000005513 0.000002019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001535 -0.000007719 0.000001359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002828 0.000006746 -0.000011055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005669 -0.000006013 -0.000006527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009280 -0.000001995 -0.000009196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000537 0.000002635 -0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001585 -0.000002264 0.000004521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002816 -0.000003250 0.000000087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004575 0.000011974 0.000007473</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.92800098"
                        y3="-2.59431306"
                        z3="-2.03202861"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.05005393"
                        y3="-3.32004342"
                        z3="0.50948901"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.43784366"
                        y3="-0.75629162"
                        z3="1.59357277"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.21824557"
                        y3="1.31817219"
                        z3="2.25098452"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.50974924"
                        y3="-1.18171977"
                        z3="-1.09660287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45808482"
                        y3="-0.90709647"
                        z3="0.1638929"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.28823048"
                        y3="0.22330961"
                        z3="-1.19506284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9045145"
                        y3="-1.89782504"
                        z3="-2.33984632"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38635228"
                        y3="1.05551876"
                        z3="-0.02098602"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63083171"
                        y3="-0.89324141"
                        z3="1.55567992"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.18873969"
                        y3="-0.08902747"
                        z3="-0.71391371"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.06794768"
                        y3="0.86508574"
                        z3="-2.45324177"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.33180599"
                        y3="0.8686431"
                        z3="1.25193733"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.57951538"
                        y3="0.00421354"
                        z3="2.09145231"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.12345352"
                        y3="0.80707897"
                        z3="-0.15186755"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.25701191"
                        y3="2.46277863"
                        z3="-0.15113136"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.93897521"
                        y3="2.26139198"
                        z3="-2.55811448"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.0254283"
                        y3="3.06974442"
                        z3="-1.39974535"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.36503235"
                        y3="1.81187235"
                        z3="1.83958537"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.72548579"
                        y3="0.58347345"
                        z3="1.35547476"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.15191287"
                        y3="-1.89321315"
                        z3="-3.1538295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.84416618"
                        y3="-1.44094618"
                        z3="-2.70020837"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.10598631"
                        y3="-2.94790937"
                        z3="-2.07167754"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.05289845"
                        y3="-1.57265117"
                        z3="2.18754295"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.05084426"
                        y3="-0.1693386"
                        z3="-1.79629849"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.99568387"
                        y3="0.25247085"
                        z3="-3.35700515"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.73728704"
                        y3="0.03229986"
                        z3="3.17564664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.70256414"
                        y3="1.46071598"
                        z3="-0.81405069"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.36769258"
                        y3="3.06701205"
                        z3="0.75503845"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.76685112"
                        y3="2.71965852"
                        z3="-3.53849381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.92666551"
                        y3="4.15755468"
                        z3="-1.47251803"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.09671634"
                        y3="2.120811"
                        z3="2.86454178"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.35708307"
                        y3="1.32284846"
                        z3="1.89242532"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.48065472"
                        y3="2.72147165"
                        z3="1.22513456"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.76281147"
                        y3="-1.01020723"
                        z3="2.49995294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2297999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8NO2.C7H7O2S/c1-9-7-5-3-2-4-6(7)8(10)11;1-6-2-4-7(5-3-6)10(8)9/h2-5,10H,1H3;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,19,18,17,13,10,8,21,6,4,5;20,15,16,11,12,14,7,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1OO1N2C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s6;s6;s8;s7;s7;s8;;s11s14;s12s14;s10;s13;s17s18;s14;s4s5s10;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s4;/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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289164</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15NO4S)]</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="S"
                        id="a1"
                        x3="0.2765"
                        y3="-2.1709"
                        z3="-0.58643"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.9280"
                        y3="-2.59431"
                        z3="-2.03203"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.05005"
                        y3="-3.32004"
                        z3="0.50949"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.43784"
                        y3="-0.75629"
                        z3="1.59357"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.21825"
                        y3="1.31817"
                        z3="2.25099"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.50975"
                        y3="-1.18172"
                        z3="-1.0966"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45809"
                        y3="-0.9071"
                        z3="0.16389"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.28823"
                        y3="0.22331"
                        z3="-1.19506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90451"
                        y3="-1.89783"
                        z3="-2.33985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38635"
                        y3="1.05552"
                        z3="-0.02099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63083"
                        y3="-0.89324"
                        z3="1.55568"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.18874"
                        y3="-0.08903"
                        z3="-0.71391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.06795"
                        y3="0.86509"
                        z3="-2.45324"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.33181"
                        y3="0.86864"
                        z3="1.25194"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.57952"
                        y3="0.00421"
                        z3="2.09145"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.12345"
                        y3="0.80708"
                        z3="-0.15187"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.25701"
                        y3="2.46278"
                        z3="-0.15113"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.93898"
                        y3="2.26139"
                        z3="-2.55811"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.02543"
                        y3="3.06974"
                        z3="-1.39975"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.36503"
                        y3="1.81187"
                        z3="1.83959"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.72549"
                        y3="0.58347"
                        z3="1.35548"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.15191"
                        y3="-1.89321"
                        z3="-3.15383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.84417"
                        y3="-1.44095"
                        z3="-2.70021"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.10599"
                        y3="-2.94791"
                        z3="-2.07168"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0529"
                        y3="-1.57265"
                        z3="2.18754"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.05084"
                        y3="-0.16934"
                        z3="-1.7963"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.99568"
                        y3="0.25247"
                        z3="-3.35701"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.73729"
                        y3="0.0323"
                        z3="3.17565"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.70256"
                        y3="1.46072"
                        z3="-0.81405"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.36769"
                        y3="3.06701"
                        z3="0.75504"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.76685"
                        y3="2.71966"
                        z3="-3.53849"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.92667"
                        y3="4.15756"
                        z3="-1.47252"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.09672"
                        y3="2.12081"
                        z3="2.86454"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.35708"
                        y3="1.32285"
                        z3="1.89243"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.48066"
                        y3="2.72147"
                        z3="1.22514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.76281"
                        y3="-1.01021"
                        z3="2.49995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C15H15NO4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2297999999998</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/C8H8NO2.C7H7O2S/c1-9-7-5-3-2-4-6(7)8(10)11;1-6-2-4-7(5-3-6)10(8)9/h2-5,10H,1H3;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,19,18,17,13,10,8,21,6,4,5;20,15,16,11,12,14,7,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1OO1N2C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s6;s6;s8;s7;s7;s8;;s11s14;s12s14;s10;s13;s17s18;s14;s4s5s10;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s4;/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-2575.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=000289164-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289164</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 16 16 16 16 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 2 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000235 0.000057 0.137660 0.028678</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.844835e-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">1877.7579121364</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="S"
                                 id="a1"
                                 x3="0.276497"
                                 y3="-2.170903"
                                 z3="-0.58643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.928001"
                                 y3="-2.594313"
                                 z3="-2.032029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.050054"
                                 y3="-3.320043"
                                 z3="0.509489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.437844"
                                 y3="-0.756292"
                                 z3="1.593573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.218246"
                                 y3="1.318172"
                                 z3="2.250985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.509749"
                                 y3="-1.18172"
                                 z3="-1.096603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.458085"
                                 y3="-0.907096"
                                 z3="0.163893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.28823"
                                 y3="0.22331"
                                 z3="-1.195063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.904514"
                                 y3="-1.897825"
                                 z3="-2.339846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.386352"
                                 y3="1.055519"
                                 z3="-0.020986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.630832"
                                 y3="-0.893241"
                                 z3="1.55568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.18874"
                                 y3="-0.089027"
                                 z3="-0.713914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.067948"
                                 y3="0.865086"
                                 z3="-2.453242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.331806"
                                 y3="0.868643"
                                 z3="1.251937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.579515"
                                 y3="0.004214"
                                 z3="2.091452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.123454"
                                 y3="0.807079"
                                 z3="-0.151868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.257012"
                                 y3="2.462779"
                                 z3="-0.151131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.938975"
                                 y3="2.261392"
                                 z3="-2.558114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.025428"
                                 y3="3.069744"
                                 z3="-1.399745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.365032"
                                 y3="1.811872"
                                 z3="1.839585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.725486"
                                 y3="0.583473"
                                 z3="1.355475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.151913"
                                 y3="-1.893213"
                                 z3="-3.153829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.844166"
                                 y3="-1.440946"
                                 z3="-2.700208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.105986"
                                 y3="-2.947909"
                                 z3="-2.071678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.052898"
                                 y3="-1.572651"
                                 z3="2.187543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.050844"
                                 y3="-0.169339"
                                 z3="-1.796298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.995684"
                                 y3="0.252471"
                                 z3="-3.357005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.737287"
                                 y3="0.0323"
                                 z3="3.175647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.702564"
                                 y3="1.460716"
                                 z3="-0.814051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.367693"
                                 y3="3.067012"
                                 z3="0.755038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.766851"
                                 y3="2.719659"
                                 z3="-3.538494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.926666"
                                 y3="4.157555"
                                 z3="-1.472518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.096716"
                                 y3="2.120811"
                                 z3="2.864542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.357083"
                                 y3="1.322848"
                                 z3="1.892425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.480655"
                                 y3="2.721472"
                                 z3="1.225135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.762811"
                                 y3="-1.010207"
                                 z3="2.499953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2297999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8NO2.C7H7O2S/c1-9-7-5-3-2-4-6(7)8(10)11;1-6-2-4-7(5-3-6)10(8)9/h2-5,10H,1H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,19,18,17,13,10,8,21,6,4,5;20,15,16,11,12,14,7,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1OO1N2C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s6;s6;s8;s7;s7;s8;;s11s14;s12s14;s10;s13;s17s18;s14;s4s5s10;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.641186 0.000000 1.621171 2.818260 0.000000 3.113278 4.703247 3.110308 0.000000 5.142792 6.599289 5.408041 2.311843 0.000000 2.104622 2.968681 3.046747 2.724556 4.237661 0.000000 1.885827 2.819533 2.866397 3.233130 4.777361 3.236094 0.000000 2.924220 3.681194 4.122369 2.959475 3.733484 1.425789 3.266011 0.000000 2.811734 2.933085 3.685164 4.122216 5.613982 1.488052 4.307821 2.487880 0.000000 3.673499 4.766739 4.605718 2.427367 2.433698 2.485441 3.460760 1.442448 3.790494 0.000000 2.838182 4.032279 3.131974 3.071964 4.493239 4.120810 1.402535 4.163436 5.355650 3.922619 0.000000 2.829688 3.098927 4.116841 4.349925 5.494758 3.875468 1.404863 3.523972 4.761316 3.817253 2.471655 0.000000 3.809166 4.016052 5.227733 4.375203 4.863972 2.495009 4.046093 1.429481 2.889010 2.460389 5.142624 3.813346 0.000000 4.685440 5.343667 5.434455 5.050415 5.657142 5.758497 2.801414 5.267732 6.926276 4.890426 2.467754 2.467448 5.752060 0.000000 4.148021 5.146157 4.524149 4.118911 4.976992 5.319043 2.409061 5.080220 6.584882 4.614730 1.411551 2.833986 5.890614 1.420551 0.000000 4.142751 4.463685 5.248017 5.127975 5.879513 5.129758 2.410717 4.570776 6.114263 4.518540 2.834560 1.411592 4.782001 1.420517 2.443961 0.000000 4.900219 5.821189 5.944257 3.665939 2.829180 3.773614 4.339015 2.471030 4.921849 1.419171 4.745073 4.324540 2.808573 5.056394 5.078647 4.682929 0.000000 5.001015 5.228789 6.430613 5.156723 5.064941 3.783757 4.816070 2.476624 4.275394 2.844520 5.786097 4.325291 1.406166 5.890315 6.252447 4.940483 2.436241 0.000000 5.460849 6.024717 6.739874 4.875304 4.221214 4.289686 4.942475 2.865859 5.131601 2.467457 5.612086 4.558407 2.443805 5.555335 5.880608 4.887747 1.407507 1.415177 0.000000 6.201948 6.798312 6.899180 6.350540 6.614570 7.217745 4.318689 6.609992 8.398613 6.091979 3.856694 3.856167 6.988708 1.517421 2.553260 2.552844 5.999501 6.904659 6.413467 0.000000 3.919888 5.349252 4.331305 1.390827 1.258782 3.029049 3.711710 2.612691 4.454693 1.494150 3.672280 4.478369 3.875305 5.066384 4.405705 5.082745 2.453797 4.330149 3.776620 6.231993 0.000000 2.951102 2.464958 4.082871 4.890007 6.376682 2.206003 4.334950 2.887043 1.108602 4.308676 5.560853 4.513118 2.847119 6.866029 6.710943 5.880656 5.291683 4.202495 5.265335 8.312552 5.176561 0.000000 3.839197 4.000745 4.651905 4.569797 5.702528 2.102241 5.195906 2.730595 1.105235 3.941547 6.199852 5.577024 2.921254 7.687411 7.380028 6.867324 4.925030 4.166203 5.034415 9.119379 4.668863 1.809430 0.000000 2.913061 3.054780 3.320808 4.322460 6.074328 2.103733 4.676034 3.390252 1.102353 4.555288 5.598499 5.334923 3.970144 7.428463 6.928247 6.718084 5.803861 5.360536 6.150711 8.934627 4.935668 1.787090 1.791898 0.000000 2.942045 4.343291 2.661907 2.687571 4.365921 4.183970 2.168479 4.488695 5.417497 4.211273 1.093095 3.451048 5.654859 3.468241 2.196883 3.927233 5.204784 6.417843 6.224139 4.748295 3.613949 5.787418 6.252565 5.478216 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6.732086 1.103618 6.207957 8.937633 9.582714 9.409129 4.833717 5.581560 8.254143 2.511317 3.758075 5.933386 8.062988 6.942102 0.000000 6.645553 7.096637 7.259895 7.112185 7.583811 7.896868 4.812760 7.409572 9.000869 7.014736 4.348493 4.338755 7.770160 2.172159 3.081119 3.071522 7.015826 7.767143 7.390973 1.107295 7.141273 8.841649 9.797516 9.468415 5.195865 5.173443 8.310227 3.189907 3.175130 7.039771 8.303525 7.670978 1.780528 0.000000 6.700153 7.175517 7.585471 6.874534 6.920758 7.517334 4.840317 6.736335 8.649704 6.224949 4.614857 4.112383 6.911123 2.180263 3.427584 2.720851 5.906086 6.625484 6.109684 1.103762 6.565380 8.496850 9.294463 9.294875 5.578104 4.836303 7.555280 3.751730 2.520558 5.877377 7.087206 6.211182 1.787696 1.780323 0.000000 3.877080 5.503519 3.497260 0.995792 2.385530 3.609525 3.980198 3.924275 4.922560 3.280866 3.524506 5.176125 5.341694 5.571602 4.477914 5.848954 4.398376 6.079976 5.691869 6.778693 1.962406 5.754837 5.328840 4.977175 2.888280 5.805928 6.040430 4.668433 6.852620 4.452478 7.167055 6.571562 6.653590 7.516989 7.384542 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15NO4S</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="S"
                                 id="a1"
                                 x3="-0.579984"
                                 y3="-2.043726"
                                 z3="-0.092474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.812721"
                                 y3="-2.695013"
                                 z3="-1.580812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.559248"
                                 y3="-3.011267"
                                 z3="1.208153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.694234"
                                 y3="-0.123404"
                                 z3="2.355344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.618663"
                                 y3="2.113298"
                                 z3="2.935061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.146393"
                                 y3="-0.653002"
                                 z3="0.111694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.045323"
                                 y3="-1.092488"
                                 z3="-0.191802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.720829"
                                 y3="0.63969"
                                 z3="-0.313417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.230379"
                                 y3="-1.305125"
                                 z3="-0.671894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.066141"
                                 y3="1.527957"
                                 z3="0.615572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.870101"
                                 y3="-1.052536"
                                 z3="0.941886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.40701"
                                 y3="-0.537784"
                                 z3="-1.430803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.013533"
                                 y3="1.1371"
                                 z3="-1.62121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.527008"
                                 y3="0.190482"
                                 z3="-0.399522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.118943"
                                 y3="-0.405292"
                                 z3="0.823794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.656439"
                                 y3="0.113125"
                                 z3="-1.519341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.733908"
                                 y3="2.845058"
                                 z3="0.204584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.671575"
                                 y3="2.445028"
                                 z3="-2.008113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.019416"
                                 y3="3.306456"
                                 z3="-1.094135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.88221"
                                 y3="0.862628"
                                 z3="-0.518743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.782763"
                                 y3="1.231107"
                                 z3="2.052257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.983998"
                                 y3="-1.537406"
                                 z3="-1.727517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.11187"
                                 y3="-0.639477"
                                 z3="-0.634051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.484614"
                                 y3="-2.251969"
                                 z3="-0.167879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.547162"
                                 y3="-1.525683"
                                 z3="1.872853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.748465"
                                 y3="-0.635002"
                                 z3="-2.29907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.514593"
                                 y3="0.481187"
                                 z3="-2.339557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.784686"
                                 y3="-0.363503"
                                 z3="1.693391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.960448"
                                 y3="0.559555"
                                 z3="-2.472952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.266061"
                                 y3="3.502965"
                                 z3="0.944022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.907721"
                                 y3="2.792165"
                                 z3="-3.020294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.750138"
                                 y3="4.326317"
                                 z3="-1.386977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.213699"
                                 y3="1.28266"
                                 z3="0.446483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.65261"
                                 y3="0.136635"
                                 z3="-0.84358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.866985"
                                 y3="1.678469"
                                 z3="-1.26202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.582567"
                                 y3="-0.237638"
                                 z3="3.338239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2297999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8NO2.C7H7O2S/c1-9-7-5-3-2-4-6(7)8(10)11;1-6-2-4-7(5-3-6)10(8)9/h2-5,10H,1H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,19,18,17,13,10,8,21,6,4,5;20,15,16,11,12,14,7,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1OO1N2C3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s6;s6;s8;s7;s7;s8;;s11s14;s12s14;s10;s13;s17s18;s14;s4s5s10;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3299673 0.2749258 0.2277004</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= 12880 NPrTT= 65465 LenC2= 11630 LenP2D= 36900.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 6.36D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 240 240 240 241 241 MxSgAt= 36 MxSgA2= 36.</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">0</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">-1332.14550628439</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.26485875414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119352469749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1331.18528082282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.079577931313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.16680055507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.981519732250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.56453972198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397739166901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.51447430503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050065416950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.69592305216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181448747138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.77052007685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074597024689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.86084108372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090321006865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87576369035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014922606632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87759971871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001836028363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87801231502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412596311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87805283885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040523827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87805789873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005059878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87809936554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041466816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810140616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002040617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87809854434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002861824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810164717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003102833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810175712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810176118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810176221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810176262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810176274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.87810176277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1332.87810176</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.327312835976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.882914423416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344965573541e+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">IVT=      206518 IEndB=      206518 NGot=   402653184 MDV=   402525059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525059 LenY=   402463114</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652572 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 830000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.15D+03 2.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.84D+02 4.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.85D+00 1.94D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.91D-03 4.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.54D-07 4.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 6.21D-11 5.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D-14 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 536 with 111 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 217.91 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">218.090 13.881 233.595 20.029 -17.724 202.036</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">382.954 25.688 612.777 62.686 -46.759 518.593</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">PT5337.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T20:44:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-88.27979 -18.81210 -18.76693 -18.76510 -18.76488 -14.03897 -10.04152 -9.97002 -9.96197 -9.94524 -9.94328 -9.93779 -9.93602 -9.93420 -9.92983 -9.92979 -9.92948 -9.92933 -9.92900 -9.92545 -9.90998 -7.87159 -5.89179 -5.88978 -5.88806 -1.01962 -0.96425 -0.93551 -0.87581 -0.85589 -0.81000 -0.78956 -0.73431 -0.71737 -0.70356 -0.69139 -0.66438 -0.62707 -0.61448 -0.60317 -0.57693 -0.55025 -0.54824 -0.53851 -0.49686 -0.47804 -0.45521 -0.44971 -0.44383 -0.43058 -0.42646 -0.41853 -0.41335 -0.40584 -0.40250 -0.40196 -0.39554 -0.39229 -0.39097 -0.37064 -0.36130 -0.35876 -0.35359 -0.34721 -0.34023 -0.33711 -0.33568 -0.32590 -0.32456 -0.27852 -0.27685 -0.25501 -0.25353 -0.25049 -0.24728 -0.23956 -0.23927 -0.23396 -0.23087 -0.20050</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.13216 -0.09101 -0.07743 -0.06209 -0.04532 -0.01833 -0.01390 -0.00247 0.01628 0.03962 0.07329 0.07500 0.08143 0.08640 0.09687 0.09958 0.10722 0.11546 0.12188 0.13009 0.13238 0.14146 0.14346 0.14679 0.15584 0.16111 0.16707 0.17023 0.17363 0.18015 0.19185 0.19610 0.20677 0.21095 0.22031 0.23698 0.24242 0.24982 0.25158 0.25699 0.26177 0.27231 0.27410 0.29373 0.29792 0.30496 0.31127 0.31628 0.32726 0.32861 0.33037 0.33697 0.34524 0.34945 0.35492 0.36156 0.36186 0.37053 0.37349 0.37452 0.38098 0.38792 0.39959 0.40657 0.40879 0.41429 0.42084 0.43213 0.43670 0.43994 0.45301 0.46087 0.47334 0.48562 0.49435 0.50811 0.51665 0.52265 0.53273 0.55183 0.57604 0.58127 0.59857 0.60250 0.60604 0.61544 0.62293 0.63178 0.63621 0.64983 0.66206 0.68245 0.68659 0.69857 0.72025 0.72722 0.73645 0.74771 0.76342 0.78137 0.79359 0.79903 0.81564 0.84179 0.85379 0.85836 0.86246 0.86607 0.90047 0.90646 0.91659 0.92878 0.94359 0.95286 0.97003 0.98551 0.99107 1.00385 1.02796 1.04202 1.05530 1.06744 1.07381 1.08362 1.10318 1.11528 1.13962 1.14947 1.16990 1.20698 1.22157 1.22776 1.26367 1.27366 1.33461 1.36083 1.40108 1.44834 1.46121 1.47859 1.58363 1.63161 1.75240 5.11609 5.13714 5.19238 7.43321 22.25170 22.28942 22.47992 22.51581 22.54557 22.55484 22.56382 22.57822 22.59738 22.63507 22.65451 22.67177 22.69153 22.75641 22.76232 31.54767 41.41694 41.44504 41.47106 41.55136 191.67557</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O O N C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.920881 -0.529614 -0.508729 -0.410358 -0.254478 -0.233963 -0.096329 0.179915 -0.676221 0.208424 -0.238983 -0.186657 -0.268758 0.451249 -0.378747 -0.375365 -0.344866 -0.238993 -0.232175 -0.800385 0.115936 0.245471 0.246976 0.265568 0.289664 0.274051 0.248688 0.244120 0.242297 0.276015 0.235397 0.239330 0.231520 0.244410 0.229613 0.385097</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.920881 -0.529614 -0.508729 -0.025262 -0.254478 -0.233963 -0.096329 0.179915 0.081793 0.208424 0.050680 0.087394 -0.020070 0.451249 -0.134627 -0.133068 -0.068850 -0.003596 0.007155 -0.094842 0.115936</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03840701e+00 1.76524052e+00 -1.04541767e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18090044e+02 1.38814516e+01 2.33595036e+02 2.00292414e+01 -1.77235858e+01 2.02035914e+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">-9.2018 -0.0017 -0.0015 -0.0012 6.8879 10.9019 18.9950 29.8904 36.5591</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">18.4166 29.7523 36.3166 38.0199 52.0500 74.9459 96.9974 123.5630 129.0701 137.4947 153.0390 177.3401 209.2995 221.7777 231.2361 245.6086 270.7285 283.5821 296.0472 345.7356 351.7376 376.2324 385.8830 394.9824 411.2554 426.8558 442.6740 507.2929 521.2232 542.0225 569.0228 581.7038 585.7720 602.8355 622.2417 686.3045 705.2979 708.2200 776.4527 777.8000 781.2676 792.0287 804.0989 826.0383 845.0987 888.7051 929.8458 958.8812 973.8983 978.1444 989.2256 990.6413 992.2578 999.9969 1019.3676 1048.7435 1050.7051 1054.1988 1072.3398 1096.2621 1119.5574 1127.0688 1160.4969 1177.5582 1184.8792 1218.6051 1233.7491 1264.8724 1297.6829 1320.9812 1374.1082 1382.0745 1391.5334 1398.4342 1407.9938 1428.5388 1439.6956 1464.8790 1470.3869 1473.7844 1474.8075 1491.5579 1560.4232 1593.3196 1594.6501 1595.1755 1613.2111 2959.0013 2980.5512 3056.6174 3063.3576 3092.8156 3097.9484 3133.7881 3135.8664 3138.1197 3150.4892 3162.2149 3168.3708 3172.8521 3177.8118 3511.2509</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">6.3367 5.7090 5.3763 1.0567 4.5500 5.2716 5.4387 6.2325 5.3309 5.8774 5.1072 5.7156 5.5593 2.8521 2.1172 4.0712 2.5812 5.1390 4.5434 3.4042 6.6193 4.0423 4.9438 8.7735 2.8509 3.7175 6.4217 3.1753 5.0262 3.3915 3.8815 1.9606 5.2356 2.6702 6.7910 3.6215 3.6763 3.9274 3.9540 4.1621 1.4787 6.0718 12.0024 1.3660 1.2479 1.5315 15.1467 1.3162 1.4232 1.3982 2.0364 2.6816 5.3870 1.3727 4.5768 1.5975 2.3884 2.1968 1.3968 2.3172 1.2893 1.4426 1.5887 1.0774 1.1316 3.0659 3.8817 1.5251 1.2641 2.5769 9.9701 5.8177 3.0839 1.2198 1.1279 2.1873 1.0644 2.2449 1.1170 2.0320 1.1255 1.0891 6.3453 6.3267 6.1234 6.3645 8.4581 1.0378 1.0390 1.0947 1.0947 1.1001 1.1005 1.0863 1.0897 1.0902 1.0895 1.0936 1.0953 1.1001 1.0948 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0013 0.0030 0.0042 0.0009 0.0073 0.0174 0.0301 0.0561 0.0523 0.0655 0.0705 0.1059 0.1435 0.0827 0.0667 0.1447 0.1115 0.2435 0.2346 0.2397 0.4825 0.3371 0.4337 0.8065 0.2841 0.3991 0.7414 0.4814 0.8045 0.5871 0.7405 0.3909 1.0585 0.5717 1.5492 1.0050 1.0775 1.1606 1.4045 1.4835 0.5318 2.2441 4.5723 0.5492 0.5251 0.7126 7.7160 0.7130 0.7953 0.7882 1.1741 1.5505 3.1250 0.8088 2.8020 1.0352 1.5535 1.4385 0.9463 1.6407 0.9521 1.0797 1.2606 0.8802 0.9360 2.6825 3.4811 1.4376 1.2542 2.6494 11.0916 6.5473 3.5183 1.4055 1.3174 2.6300 1.2998 2.8382 1.4229 2.6004 1.4424 1.4276 9.1031 9.4630 9.1744 9.5419 12.9690 5.3534 5.4382 6.0258 6.0525 6.1998 6.2230 6.2854 6.3136 6.3256 6.3715 6.4433 6.4780 6.5251 6.5142 7.7293</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.6686 0.4078 1.5066 0.2102 0.4980 0.8178 0.5054 0.2713 0.5294 1.3737 1.5050 2.7663 2.4195 2.5356 6.9402 10.4124 7.7125 4.9018 1.5861 3.4483 13.4565 1.7149 4.3572 10.4609 0.3906 35.7378 32.2438 77.1460 5.3061 15.1872 14.0390 40.4624 37.4319 37.5486 0.5438 64.1073 2.5393 6.0526 5.4276 9.3240 50.1344 5.3562 103.7362 24.5095 1.4785 1.4063 53.5813 1.0907 1.6488 3.8832 1.0158 3.2014 0.7770 1.1027 84.7418 22.2753 24.4199 11.3799 25.8221 19.5921 6.9963 11.7840 26.5094 1.0815 11.9089 6.5411 14.4163 1.8311 3.6513 46.0651 14.9384 0.0803 9.1183 16.6254 10.5974 24.9648 24.3515 13.5898 17.3816 15.9005 15.1736 10.3263 2.5186 9.3923 42.2056 17.6934 270.4934 26.9263 23.0763 8.8336 15.1057 13.8607 8.2130 4.9578 11.6386 9.3499 5.2357 5.3268 1.9013 19.2412 4.4863 36.1693</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">16 8 8 8 8 7 6 6 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 1</array>
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               <property>
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