<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130834</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="0.1299"
                        y3="-0.0706"
                        z3="-1.8247"/>
                  <atom elementType="O" id="a2" x3="1.2839" y3="3.7552" z3="1.3877"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.6637"
                        y3="0.1821"
                        z3="-0.2626"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6770"
                        y3="2.2122"
                        z3="-0.0489"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.4656"
                        y3="-1.5653"
                        z3="1.8517"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.4466"
                        y3="-1.1597"
                        z3="-0.4409"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8991"
                        y3="0.3681"
                        z3="-0.2506"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8481"
                        y3="1.8947"
                        z3="-0.0613"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2885"
                        y3="-0.2313"
                        z3="-0.1624"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4600"
                        y3="0.7889"
                        z3="-1.5821"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2661"
                        y3="0.2697"
                        z3="-0.3889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3892"
                        y3="2.3400"
                        z3="1.2958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4349"
                        y3="-1.5256"
                        z3="0.3021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.3763"
                        y3="0.5303"
                        z3="-0.5490"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5868"
                        y3="1.0025"
                        z3="-0.2204"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7134"
                        y3="-2.0775"
                        z3="0.3831"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6547"
                        y3="-0.0218"
                        z3="-0.4681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.8232"
                        y3="-1.3257"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.5312"
                        y3="-1.9574"
                        z3="0.6896"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7443"
                        y3="-3.4086"
                        z3="0.3519"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.3171"
                        y3="-0.0875"
                        z3="0.5588"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.3547"
                        y3="2.4392"
                        z3="-0.8681"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1758"
                        y3="2.2756"
                        z3="-0.0668"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0355"
                        y3="0.5744"
                        z3="-2.4926"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.3543"
                        y3="1.8769"
                        z3="-1.5946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.7397"
                        y3="0.4899"
                        z3="0.5469"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.7991"
                        y3="1.9052"
                        z3="2.1089"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.4363"
                        y3="2.0743"
                        z3="1.4565"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5774"
                        y3="-2.1202"
                        z3="0.6037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.2879"
                        y3="1.5376"
                        z3="-0.9394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.5886"
                        y3="-1.5865"
                        z3="-1.3520"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8446"
                        y3="-3.0929"
                        z3="0.7454"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.5190"
                        y3="0.5611"
                        z3="-0.7732"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.8185"
                        y3="-1.7559"
                        z3="0.0596"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8371"
                        y3="4.1363"
                        z3="0.6846"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.5516"
                        y3="-4.0239"
                        z3="1.2351"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7771"
                        y3="-3.5578"
                        z3="0.0258"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.0618"
                        y3="-3.7186"
                        z3="-0.4448"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.5043"
                        y3="0.6738"
                        z3="-0.1447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.2190999999998</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/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,15-16,18H,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,16,17,13,14,8,12,10,19,9,11,7,15,6,2,5,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.3,17.1,19.1/rA:39SOOO1O1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s1;s6s10;s2s8;s9;s9;s3s4s11;s13;s14;s16s17;s5s6;s19;s7;s8;s8;s10;s10;s11;s12;s12;s13;s14;s6;s16;s17;s18;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23324.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=000130834.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000130834</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 16 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">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 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 10 12 35 15 39 15 19 11 19 31 8 9 21 12 22 23 13 14 11 24 25 15 26 27 28 16 29 17 30 18 32 18 33 34 20 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8061 1.8236 1.4221 0.9724 1.3545 0.981 1.2251 1.2282 1.4417 1.3862 1.0161 1.5391 1.5157 1.0961 1.5274 1.0973 1.0925 1.3829 1.383 1.5307 1.0983 1.0932 1.5197 1.096 1.0947 1.0922 1.3949 1.0862 1.3949 1.0839 1.3947 1.0861 1.3949 1.0862 1.086 1.5051 1.0935 1.0933 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 12 15 11 11 19 1 1 1 8 8 9 7 7 7 12 12 22 7 7 13 1 1 1 11 11 24 6 6 6 10 10 15 2 2 2 8 8 27 9 9 16 9 9 17 3 3 4 13 13 18 14 14 18 16 16 17 5 5 6 19 19 19 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 35 39 19 31 31 8 9 21 9 21 21 12 22 23 22 23 23 13 14 14 11 24 25 24 25 25 10 15 26 15 26 26 8 27 28 27 28 28 16 29 29 17 30 30 4 11 11 18 32 32 18 33 33 17 34 34 6 20 20 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">98.0992 107.5272 111.9605 123.2836 117.7946 118.7529 109.512 110.1851 108.4507 114.5473 107.6894 106.2229 112.7504 112.7338 112.102 110.1861 103.5833 104.8323 119.1238 119.1395 121.7367 113.7641 104.7448 112.5364 107.7001 113.4162 103.6248 111.9695 111.9175 106.865 112.3658 110.1498 103.0519 108.7432 107.8993 107.6728 110.6825 113.5446 108.1127 119.1335 121.4688 119.3976 119.1227 123.249 117.6109 122.9498 113.2927 123.7533 120.0016 120.001 119.9974 120.0046 120.0372 119.9573 120.0009 120.004 119.9951 125.7798 121.8469 112.3648 109.655 109.4054 110.3836 109.3046 108.5921 109.4803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">10 10 10 7 7 7 35 35 35 39 39 19 19 19 31 31 31 11 11 31 31 1 1 1 9 9 9 21 21 21 1 1 8 8 21 21 7 7 7 22 22 22 23 23 23 7 7 14 14 7 7 13 13 1 1 1 24 24 24 25 25 25 6 6 10 10 26 26 9 9 29 29 9 9 30 30 13 13 32 32 14 14 33 33 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 7 7 10 10 10 12 12 12 15 15 11 11 11 11 11 11 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">8 9 21 11 24 25 8 27 28 4 11 10 15 26 10 15 26 5 20 5 20 12 22 23 12 22 23 12 22 23 13 14 13 14 13 14 2 27 28 2 27 28 2 27 28 16 29 16 29 17 30 17 30 6 15 26 6 15 26 6 15 26 3 4 3 4 3 4 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-53.1379 -179.9985 64.1244 -61.7058 -179.0537 69.0497 -62.0378 177.8608 61.3869 0.259 179.5353 148.0402 -84.7603 27.3471 -36.7492 90.4504 -157.4422 -0.0068 178.9429 -175.174 3.7757 175.8352 -58.6151 59.4012 -59.8115 65.7381 -176.2455 58.0958 -176.3546 -58.3382 -85.9826 93.9934 150.0221 -30.002 31.2851 -148.7389 -179.1292 -60.7688 61.0329 53.9543 172.3147 -65.8837 -57.7257 60.6346 -177.5637 179.9874 0.0344 0.0121 -179.941 -179.9793 -1.5363 -0.004 178.439 -52.753 -179.7111 66.0144 62.869 -64.0892 -178.3636 176.9278 49.9696 -64.3048 -5.0432 174.2264 121.9428 -58.7876 -119.5177 59.7519 -0.012 -179.9696 179.942 -0.0156 -0.0041 179.65 -178.5347 1.1194 0.0041 -179.9054 179.9617 0.0521 0.004 179.9136 -179.6504 0.2592 -15.3442 104.5238 -134.9404 165.6589 -74.4731 46.0627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11590 LenP2D= 36268.</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= 246 RedAO= T EigKep= 9.35D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 27 out of a maximum of 205</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="111">0.00065 0.00114 0.00247 0.00335 0.00388 0.00422 0.00649 0.01058 0.01377 0.01492 0.01628 0.02054 0.02153 0.02156 0.02158 0.02167 0.02192 0.02231 0.02271 0.02282 0.02331 0.02805 0.03480 0.03800 0.03928 0.03956 0.04523 0.04813 0.04905 0.05148 0.05419 0.05494 0.05752 0.06044 0.06658 0.07022 0.07739 0.08198 0.08803 0.11629 0.11678 0.12131 0.13668 0.14407 0.14581 0.15557 0.15876 0.15982 0.15999 0.16001 0.16018 0.16048 0.16104 0.16267 0.16474 0.17105 0.17583 0.18644 0.18769 0.20696 0.21523 0.21743 0.22000 0.22253 0.22308 0.23291 0.23596 0.24221 0.25015 0.25371 0.26065 0.26819 0.28058 0.28426 0.29720 0.30425 0.30784 0.31301 0.33075 0.33518 0.33948 0.34018 0.34159 0.34261 0.34375 0.34401 0.34455 0.34516 0.34698 0.34781 0.35258 0.35265 0.35276 0.35317 0.35511 0.38953 0.42195 0.42460 0.43137 0.44953 0.46331 0.46579 0.47103 0.47939 0.48252 0.49790 0.51039 0.52732 0.57910 0.87802 0.91958</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.02012071D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00131844 0.00000074</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">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 R38 R39 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 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">3.66242 3.55309 2.78344 1.87212 2.65698 1.88026 2.35582 2.40449 2.75840 2.61791 1.92928 2.91372 2.87560 2.08690 2.91964 2.09384 2.09058 2.68257 2.68317 2.96486 2.08807 2.08470 2.88586 2.08707 2.08479 2.09623 2.67007 2.07218 2.66908 2.07199 2.67265 2.07116 2.67313 2.07131 2.07107 2.87558 2.08735 2.08293 2.08539 1.78104 1.89767 1.91309 2.12389 2.05868 2.10059 1.93937 1.84716 1.82254 2.01031 1.93843 1.89453 1.95523 1.91934 1.92623 1.91616 1.87993 1.86439 2.08537 2.12261 2.07516 1.99953 1.81523 1.92286 1.92505 1.90507 1.89224 1.98834 1.95993 1.86724 1.86624 1.89826 1.88069 1.95075 1.81984 1.93762 1.93020 1.92997 1.89190 2.10247 2.07682 2.10386 2.10505 2.09213 2.08595 2.13865 1.94804 2.19406 2.09943 2.08952 2.09423 2.09707 2.09219 2.09392 2.08707 2.09870 2.09741 2.13042 2.13399 2.01872 1.89837 1.90517 1.97942 1.87647 1.89510 1.90658 -1.15992 2.92923 0.93119 -1.13338 3.04720 1.02245 -1.11277 3.08484 1.05110 -0.02156 -3.09230 1.80502 -2.35328 -0.29334 -1.33082 0.79407 2.85401 0.04904 -3.08203 -3.09845 0.05368 3.03605 -1.11117 0.94137 -1.14717 0.98880 3.04134 1.01533 -3.13189 -1.07935 -1.81927 1.31237 2.31413 -0.83742 0.12867 -3.02287 -3.07113 -1.05189 1.04390 1.07428 3.09352 -1.09388 -0.94963 1.06961 -3.11779 -3.13424 0.01671 0.01704 -3.11520 3.13960 -0.01339 -0.01189 3.11830 -0.90648 -3.08240 1.17435 1.13417 -1.04175 -3.06818 -3.07181 1.03546 -0.99097 -0.46628 2.74888 1.72685 -1.34118 -2.51824 0.69692 -0.01000 3.13352 3.12210 -0.01757 -0.00035 3.13890 -3.13058 0.00866 -0.00246 -3.14071 3.13721 -0.00105 0.00760 -3.13733 -3.13165 0.00661 -1.22777 0.81487 2.94493 1.90327 -2.33728 -0.20722</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">0.00016 -0.00002 -0.00002 0.00000 0.00011 0.00001 -0.00004 -0.00002 0.00005 0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00005 0.00006 -0.00002 -0.00004 -0.00002 -0.00007 0.00006 0.00006 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00004 -0.00009 -0.00006 0.00012 0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00010 0.00008 -0.00003 -0.00006 0.00016 -0.00012 0.00001 0.00003 -0.00009 -0.00013 -0.00008 -0.00006 -0.00002 0.00000 0.00007 0.00008 0.00008 -0.00004 -0.00018 0.00000 0.00006 -0.00004 0.00018 0.00023 0.00014 0.00012 0.00022 -0.00006 0.00004 0.00009 0.00011 0.00012 0.00008 0.00010 0.00011 0.00017 0.00019 0.00020 0.00025 0.00027 0.00028 0.00030 0.00016 0.00018 0.00014 0.00013 0.00013 0.00010 0.00010 0.00009 0.00013 0.00013 0.00012 0.00002 -0.00002 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00021 -0.00015 -0.00026 -0.00024 -0.00019 -0.00029 -0.00026 -0.00020 -0.00031 -0.00047 -0.00062 -0.00050 -0.00064 -0.00035 -0.00049 0.00001 0.00000 0.00005 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00002 0.00005 -0.00054 -0.00074 -0.00064 -0.00064 -0.00085 -0.00074</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">0.00029 -0.00011 -0.00011 0.00000 0.00011 0.00003 -0.00002 -0.00001 0.00014 0.00005 -0.00003 -0.00014 -0.00004 -0.00006 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00033 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00009 0.00006 -0.00003 -0.00003 0.00020 0.00002 -0.00017 -0.00013 0.00015 -0.00002 0.00000 -0.00009 -0.00021 0.00026 0.00011 -0.00012 0.00001 0.00008 0.00004 -0.00002 -0.00010 -0.00003 -0.00010 0.00012 -0.00003 0.00006 -0.00010 0.00018 -0.00012 0.00006 -0.00011 -0.00014 -0.00005 -0.00005 0.00021 0.00018 -0.00014 0.00000 0.00009 -0.00006 0.00002 -0.00007 0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00011 0.00004 -0.00025 0.00002 0.00016 -0.00007 -0.00001 0.00013 0.00001 -0.00025 0.00001 -0.00028 -0.00010 -0.00001 0.00049 0.00042 0.00036 -0.00024 -0.00009 -0.00004 0.00009 -0.00014 -0.00053 -0.00040 -0.00064 0.00010 0.00046 0.00061 0.00097 0.00012 0.00017 0.00021 0.00019 0.00024 0.00028 0.00031 0.00036 0.00040 0.00068 0.00055 0.00058 0.00045 0.00034 0.00022 0.00033 0.00045 0.00046 0.00022 0.00035 0.00035 0.00032 0.00045 0.00045 -0.00011 -0.00030 0.00002 -0.00018 0.00014 0.00011 0.00001 -0.00002 0.00079 0.00079 0.00075 0.00062 0.00063 0.00059 0.00045 0.00046 0.00042 0.00103 0.00119 0.00097 0.00113 0.00122 0.00138 -0.00002 -0.00007 0.00018 0.00013 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00009 0.00004 -0.00004 0.00004 0.00012 0.00001 0.00009 -0.00154 -0.00176 -0.00146 -0.00190 -0.00212 -0.00182</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">3.66271 3.55298 2.78333 1.87212 2.65709 1.88030 2.35580 2.40448 2.75855 2.61796 1.92925 2.91357 2.87556 2.08685 2.91967 2.09383 2.09056 2.68256 2.68314 2.96453 2.08806 2.08471 2.88583 2.08709 2.08478 2.09621 2.67001 2.07218 2.66904 2.07198 2.67264 2.07115 2.67310 2.07129 2.07106 2.87549 2.08741 2.08290 2.08536 1.78124 1.89769 1.91292 2.12377 2.05884 2.10057 1.93937 1.84707 1.82233 2.01057 1.93854 1.89441 1.95524 1.91942 1.92628 1.91614 1.87983 1.86436 2.08527 2.12273 2.07514 1.99959 1.81513 1.92305 1.92493 1.90513 1.89213 1.98820 1.95988 1.86719 1.86644 1.89844 1.88055 1.95075 1.81993 1.93756 1.93022 1.92991 1.89193 2.10250 2.07678 2.10387 2.10505 2.09212 2.08596 2.13859 1.94810 2.19406 2.09941 2.08952 2.09425 2.09709 2.09217 2.09392 2.08706 2.09872 2.09740 2.13048 2.13389 2.01876 1.89812 1.90519 1.97958 1.87640 1.89509 1.90672 -1.15992 2.92898 0.93120 -1.13366 3.04709 1.02244 -1.11228 3.08525 1.05146 -0.02180 -3.09239 1.80498 -2.35318 -0.29347 -1.33135 0.79367 2.85337 0.04913 -3.08157 -3.09784 0.05464 3.03617 -1.11099 0.94159 -1.14698 0.98904 3.04162 1.01564 -3.13152 -1.07894 -1.81860 1.31291 2.31471 -0.83697 0.12902 -3.02266 -3.07080 -1.05143 1.04436 1.07450 3.09386 -1.09353 -0.94930 1.07006 -3.11734 -3.13434 0.01640 0.01705 -3.11539 3.13974 -0.01328 -0.01188 3.11829 -0.90570 -3.08161 1.17510 1.13479 -1.04112 -3.06760 -3.07136 1.03592 -0.99056 -0.46524 2.75008 1.72782 -1.34005 -2.51702 0.69830 -0.01001 3.13346 3.12228 -0.01743 -0.00039 3.13888 -3.13060 0.00868 -0.00247 -3.14081 3.13724 -0.00110 0.00764 -3.13720 -3.13163 0.00671 -1.22931 0.81311 2.94347 1.90137 -2.33939 -0.20904</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">0.000079 0.000012 0.007828 0.001318</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.183681e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 10 12 35 15 39 15 19 11 19 31 8 9 21 12 22 23 13 14 11 24 25 15 26 27 28 16 29 17 30 18 32 18 33 34 20 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.9381 1.8802 1.4729 0.9907 1.406 0.995 1.2466 1.2724 1.4597 1.3853 1.0209 1.5419 1.5217 1.1043 1.545 1.108 1.1063 1.4196 1.4199 1.5689 1.105 1.1032 1.5271 1.1044 1.1032 1.1093 1.4129 1.0965 1.4124 1.0965 1.4143 1.096 1.4146 1.0961 1.096 1.5217 1.1046 1.1022 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 12 15 11 11 19 1 1 1 8 8 9 7 7 7 12 12 22 7 7 13 1 1 1 11 11 24 6 6 6 10 10 15 2 2 2 8 8 27 9 9 16 9 9 17 3 3 4 13 13 18 14 14 18 16 16 17 5 5 6 19 19 19 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 35 39 19 31 31 8 9 21 9 21 21 12 22 23 22 23 23 13 14 14 11 24 25 24 25 25 10 15 26 15 26 26 8 27 28 27 28 28 16 29 29 17 30 30 4 11 11 18 32 32 18 33 33 17 34 34 6 20 20 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">102.0462 108.7287 109.6118 121.6902 117.9539 120.3551 111.1176 105.8346 104.4239 115.1821 111.0637 108.5487 112.0264 109.9702 110.365 109.7876 107.712 106.8217 119.483 121.6166 118.898 114.5645 104.0048 110.1718 110.2971 109.1526 108.4173 113.9236 112.2958 106.985 106.9274 108.7622 107.7553 111.7697 104.2691 111.0176 110.5921 110.5792 108.3978 120.4627 118.9929 120.5422 120.6102 119.8704 119.5162 122.5359 111.6147 125.7105 120.2887 119.7209 119.9904 120.1534 119.8735 119.973 119.5802 120.2466 120.1729 122.0642 122.2689 115.664 108.7684 109.1581 113.4125 107.5139 108.581 109.2391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 10 7 7 7 35 35 35 39 39 19 19 19 31 31 31 11 11 31 31 1 1 1 9 9 9 21 21 21 1 1 8 8 21 21 7 7 7 22 22 22 23 23 23 7 7 14 14 7 7 13 13 1 1 1 24 24 24 25 25 25 6 6 10 10 26 26 9 9 29 29 9 9 30 30 13 13 32 32 14 14 33 33 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 10 10 10 12 12 12 15 15 11 11 11 11 11 11 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">8 9 21 11 24 25 8 27 28 4 11 10 15 26 10 15 26 5 20 5 20 12 22 23 12 22 23 12 22 23 13 14 13 14 13 14 2 27 28 2 27 28 2 27 28 16 29 16 29 17 30 17 30 6 15 26 6 15 26 6 15 26 3 4 3 4 3 4 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-66.4587 167.8328 53.3533 -64.9378 174.5914 58.582 -63.7571 176.7482 60.2234 -1.2353 -177.1758 103.42 -134.8328 -16.8069 -76.2504 45.4968 163.5228 2.8095 -176.5871 -177.5279 3.0755 173.9526 -63.6652 53.9367 -65.7281 56.6541 174.256 58.174 -179.4439 -61.8419 -104.2366 75.193 132.5897 -47.9807 7.3725 -173.1979 -175.9625 -60.2686 59.811 61.5515 177.2454 -62.675 -54.4097 61.2842 -178.6362 -179.5786 0.9572 0.9762 -178.488 179.8856 -0.7673 -0.6815 178.6655 -51.9377 -176.6084 67.2854 64.983 -59.6877 -175.7939 -176.0017 59.3276 -56.7787 -26.7156 157.4995 98.9412 -76.8437 -144.2845 39.9306 -0.5727 179.5377 178.8832 -1.0064 -0.0199 179.8456 -179.3693 0.4962 -0.1407 -179.9496 179.7487 -0.0603 0.4353 -179.7557 -179.4301 0.379 -70.346 46.6886 168.7319 109.0492 -133.9161</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.1299"
                                 y3="-0.0706"
                                 z3="-1.8247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2839" y3="3.7552" z3="1.3877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.6637"
                                 y3="0.1821"
                                 z3="-0.2626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.6770"
                                 y3="2.2122"
                                 z3="-0.0489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.4656"
                                 y3="-1.5653"
                                 z3="1.8517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.4466"
                                 y3="-1.1597"
                                 z3="-0.4409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8991"
                                 y3="0.3681"
                                 z3="-0.2506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8481"
                                 y3="1.8947"
                                 z3="-0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2885"
                                 y3="-0.2313"
                                 z3="-0.1624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4600"
                                 y3="0.7889"
                                 z3="-1.5821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2661"
                                 y3="0.2697"
                                 z3="-0.3889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3892"
                                 y3="2.3400"
                                 z3="1.2958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4349"
                                 y3="-1.5256"
                                 z3="0.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.3763"
                                 y3="0.5303"
                                 z3="-0.5490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5868"
                                 y3="1.0025"
                                 z3="-0.2204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.7134"
                                 y3="-2.0775"
                                 z3="0.3831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.6547"
                                 y3="-0.0218"
                                 z3="-0.4681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.8232"
                                 y3="-1.3257"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.5312"
                                 y3="-1.9574"
                                 z3="0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.7443"
                                 y3="-3.4086"
                                 z3="0.3519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.3171"
                                 y3="-0.0875"
                                 z3="0.5588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.3547"
                                 y3="2.4392"
                                 z3="-0.8681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.1758"
                                 y3="2.2756"
                                 z3="-0.0668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.0355"
                                 y3="0.5744"
                                 z3="-2.4926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.3543"
                                 y3="1.8769"
                                 z3="-1.5946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.7397"
                                 y3="0.4899"
                                 z3="0.5469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.7991"
                                 y3="1.9052"
                                 z3="2.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.4363"
                                 y3="2.0743"
                                 z3="1.4565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.5774"
                                 y3="-2.1202"
                                 z3="0.6037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.2879"
                                 y3="1.5376"
                                 z3="-0.9394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.5886"
                                 y3="-1.5865"
                                 z3="-1.3520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.8446"
                                 y3="-3.0929"
                                 z3="0.7454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.5190"
                                 y3="0.5611"
                                 z3="-0.7732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.8185"
                                 y3="-1.7559"
                                 z3="0.0596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8371"
                                 y3="4.1363"
                                 z3="0.6846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.5516"
                                 y3="-4.0239"
                                 z3="1.2351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.7771"
                                 y3="-3.5578"
                                 z3="0.0258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.0618"
                                 y3="-3.7186"
                                 z3="-0.4448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.5043"
                                 y3="0.6738"
                                 z3="-0.1447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2190999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,15-16,18H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,16,17,13,14,8,12,10,19,9,11,7,15,6,2,5,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.3,17.1,19.1/rA:39SOOO1O1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s1;s6s10;s2s8;s9;s9;s3s4s11;s13;s14;s16s17;s5s6;s19;s7;s8;s8;s10;s10;s11;s12;s12;s13;s14;s6;s16;s17;s18;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4298222 0.1901428 0.1550194</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">39  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">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6795</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.9198 -127.6174 -137.6278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3793 10.2136 -6.5913</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.8019 -4.8957 -14.9061 8.3793 10.2136 -6.5913</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.0813 -68.0276 21.9697 37.2511 -6.1393 -20.3448 -11.6852 -2.1441 -21.3520 -25.5585</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4923.1217 -2399.9216 -900.1013 -94.8120 9.8845 111.2063 -165.5114 49.4086 4.4148 -1349.8865 -1225.3358 -614.9413 -17.5423 -4.2919 -49.2474</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"
                                 id="a1"
                                 x3="-0.017184"
                                 y3="0.197643"
                                 z3="-1.730854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.62417"
                                 y3="4.029151"
                                 z3="1.650241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.898514"
                                 y3="0.105255"
                                 z3="-1.07231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.2394"
                                 y3="2.02291"
                                 z3="0.06987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.150438"
                                 y3="-1.580156"
                                 z3="1.267888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.655865"
                                 y3="-1.212439"
                                 z3="-0.466522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.839135"
                                 y3="0.648592"
                                 z3="-0.051725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.010253"
                                 y3="2.174138"
                                 z3="0.092483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.131381"
                                 y3="-0.154151"
                                 z3="-0.015913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.738302"
                                 y3="0.918398"
                                 z3="-1.499602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.581474"
                                 y3="0.241644"
                                 z3="-0.362662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.552981"
                                 y3="2.567298"
                                 z3="1.484576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.215212"
                                 y3="-1.30682"
                                 z3="0.808384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2580"
                                 y3="0.213579"
                                 z3="-0.797927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.961472"
                                 y3="0.895332"
                                 z3="-0.383398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.407882"
                                 y3="-2.062344"
                                 z3="0.86421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.447916"
                                 y3="-0.54561"
                                 z3="-0.746468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.52868"
                                 y3="-1.684346"
                                 z3="0.088841">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.903621"
                                 y3="-2.039886"
                                 z3="0.351172">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.026252"
                                 y3="-3.530699"
                                 z3="0.071928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.157045"
                                 y3="0.250957"
                                 z3="0.72042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.689113"
                                 y3="2.555001"
                                 z3="-0.69605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.039102"
                                 y3="2.685345"
                                 z3="-0.046816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.225436"
                                 y3="0.767215"
                                 z3="-2.479797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.673859"
                                 y3="2.00253"
                                 z3="-1.305947">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.114259"
                                 y3="0.472052"
                                 z3="0.611187">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.861359"
                                 y3="2.237073"
                                 z3="2.278117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.541839"
                                 y3="2.097905"
                                 z3="1.664366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.337792"
                                 y3="-1.606547"
                                 z3="1.393804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.203354"
                                 y3="1.088247"
                                 z3="-1.456845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.280268"
                                 y3="-1.61072"
                                 z3="-1.169228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.461691"
                                 y3="-2.945831"
                                 z3="1.510582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.309517"
                                 y3="-0.252268"
                                 z3="-1.357209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.453177"
                                 y3="-2.271355"
                                 z3="0.132047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.275014"
                                 y3="4.391949"
                                 z3="0.997372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.08159"
                                 y3="-3.88727"
                                 z3="-0.375923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.164772"
                                 y3="-4.067021"
                                 z3="1.02487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.855994"
                                 y3="-3.782138"
                                 z3="-0.610793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.773013"
                                 y3="0.578585"
                                 z3="-1.10727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2190999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,15-16,18H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,16,17,13,14,8,12,10,19,9,11,7,15,6,2,5,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.3,17.1,19.1/rA:39SOOO1O1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s1;s6s10;s2s8;s9;s9;s3s4s11;s13;s14;s16s17;s5s6;s19;s7;s8;s8;s10;s10;s11;s12;s12;s13;s14;s6;s16;s17;s18;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.367150 0.000000 4.926419 8.084223 0.000000 4.939769 6.395626 2.327318 0.000000 3.665691 6.269686 4.729188 4.894795 0.000000 3.248000 7.090391 2.670725 3.641811 2.325877 0.000000 1.938068 3.865378 5.852985 5.262609 3.266052 3.981270 0.000000 2.878665 2.498915 6.367932 5.251880 4.488305 5.022132 1.541872 0.000000 2.771482 4.531373 7.113557 6.733038 3.801575 4.923489 1.521702 2.586427 0.000000 1.880216 5.559182 3.291007 3.152567 3.774567 2.539614 2.968556 3.415577 4.280904 0.000000 2.906797 6.007032 2.427113 2.471581 2.832934 1.459684 3.458736 4.103924 4.742140 1.568939 0.000000 4.291814 1.472931 7.363499 5.987439 4.955482 5.983943 2.559537 1.545009 3.161060 4.738853 5.090646 0.000000 3.700639 5.434210 7.492400 7.300310 3.407852 5.036038 2.541065 3.752534 1.419556 5.090055 5.174677 3.988055 0.000000 3.405501 4.818871 8.161847 7.761299 5.188391 6.092385 2.568455 3.112714 1.419874 5.094325 5.855741 3.695525 2.445251 0.000000 4.226087 6.719814 1.406013 1.246647 4.093495 2.480770 4.818373 5.155565 6.193490 2.487756 1.527132 6.057556 6.664926 7.263429 0.000000 4.855201 6.395763 8.800274 8.706389 4.601494 6.265957 3.845331 4.928688 2.458714 6.399659 6.533450 5.025843 1.412938 2.822231 8.038144 0.000000 4.632339 5.886102 9.374730 9.095778 6.038997 7.140500 3.864206 4.463003 2.460343 6.401549 7.083743 4.800876 2.825239 1.412415 8.539669 2.444675 0.000000 5.245766 6.596832 9.665555 9.519630 5.801154 7.221414 4.367506 5.221805 2.845965 6.969397 7.380216 5.373951 2.452021 2.450124 8.885969 1.414308 1.414562 0.000000 3.591659 7.139055 3.949344 4.694818 1.272401 1.385339 3.861729 5.129871 4.469003 3.493443 2.484839 5.870166 4.208468 5.748118 3.659215 5.336270 6.616623 6.447458 0.000000 4.602924 8.542130 4.772770 5.978345 2.449896 2.461843 5.068748 6.462658 5.356744 4.727271 3.837670 7.210551 4.845412 6.534492 4.852026 5.684504 7.176028 6.810025 1.521689 0.000000 2.458036 4.158338 5.365985 4.784534 2.315644 3.385679 1.104341 2.195654 2.145764 2.994381 2.944935 2.810340 2.582723 3.452926 4.312287 3.992490 4.604113 4.822394 3.103328 4.414549 0.000000 3.088593 2.771717 7.038442 6.001418 5.386987 5.755442 2.184494 1.108012 2.828019 3.882182 4.868335 2.184905 4.177770 2.820291 5.897573 5.168022 4.150582 5.162486 5.925993 7.171434 3.108415 0.000000 3.004632 2.682957 5.664677 4.331053 4.619302 4.757281 2.188250 1.106287 3.527226 2.896869 3.597062 2.156600 4.626467 4.127360 4.395683 5.892299 5.510556 6.266491 5.124488 6.551259 2.555153 1.777928 0.000000 2.400356 6.520499 3.092662 3.483335 4.550925 2.856147 3.911675 4.366433 5.089351 1.104961 2.210260 5.764806 5.901958 5.762229 2.724908 7.136040 7.018659 7.630606 3.999722 5.002304 4.022951 4.658501 3.837546 0.000000 2.486510 4.870650 3.748686 2.911235 4.442324 3.464823 3.117909 3.031421 4.560187 1.103176 2.194145 4.303310 5.526940 5.270831 2.703731 6.859801 6.654485 7.349149 4.374925 5.713086 3.244439 3.462193 2.232909 1.791135 0.000000 3.155658 5.263880 3.274261 2.685965 2.360459 2.071788 3.032021 3.595653 4.337147 2.189976 1.104427 4.312947 4.684825 5.559998 2.140225 6.081219 6.777980 7.003680 2.534129 4.039872 2.284652 4.529148 3.157308 3.107035 2.492332 0.000000 4.582898 2.046376 6.996153 5.562370 4.431605 5.639418 2.819917 2.191604 3.548729 4.771614 4.775830 1.103221 4.068441 4.393229 5.669535 5.193159 5.454799 5.798250 5.445237 6.817093 2.620522 3.103534 2.506465 5.858885 4.396346 3.840346 0.000000 4.656942 2.138230 8.174283 6.966581 5.226685 6.520367 2.818631 2.195992 2.839642 5.451746 5.814025 1.109277 3.525840 3.182209 6.923335 4.324113 4.053816 4.553597 6.213526 7.421893 3.160616 2.551008 3.088190 6.455365 5.157903 5.042998 1.794456 0.000000 3.854160 5.648793 6.921236 6.784603 2.491554 4.423283 2.724677 4.011770 2.174061 4.920315 4.675643 4.180375 1.096549 3.435658 6.123728 2.184833 3.921636 3.448297 3.432436 4.094693 2.301723 4.670054 4.709811 5.773745 5.420714 4.104841 3.972709 3.904600 0.000000 3.352629 4.560342 8.170337 7.655001 5.787923 6.372153 2.785173 2.896424 2.183796 4.944759 5.947959 3.682836 3.441516 1.096451 7.247361 3.918590 2.173260 3.439900 6.255824 7.142870 3.836866 2.241228 3.814629 5.533648 4.964463 5.738768 4.555731 3.346486 4.343782 0.000000 3.772707 7.988183 2.360653 3.957090 3.236765 1.020932 4.829367 5.858808 5.721685 2.980477 2.137782 6.918006 5.848385 6.798153 2.713275 7.005012 7.812684 7.909984 2.095462 2.607556 4.341858 6.501683 5.543844 2.912875 3.956617 2.977817 6.621387 7.461909 5.281632 7.028834 0.000000 5.700080 7.214317 9.266795 9.277437 4.816192 6.658684 4.715769 5.851037 3.448680 7.143766 7.084411 5.834248 2.175580 3.918236 8.570008 1.096012 3.439183 2.179715 5.563410 5.703447 4.665243 6.186309 6.771244 7.877389 7.667659 6.601670 5.849216 5.129235 2.513616 5.014594 7.376850 0.000000 5.358711 6.399772 10.218263 9.919416 7.098270 8.072333 4.743433 5.145165 3.450978 7.145802 7.968740 5.489742 3.921301 2.176817 9.392366 3.439083 1.096088 2.179820 7.625189 8.161130 5.578329 4.628738 6.174462 7.686031 7.338548 7.714381 6.260872 4.723692 5.017644 2.498566 8.698572 4.346720 0.000000 6.284203 7.527455 10.689072 10.601445 6.736143 8.199765 5.463446 6.285185 3.941925 8.034561 8.433002 6.360301 3.445603 3.443625 9.946316 2.182425 2.181865 1.095965 7.363699 7.584946 5.895528 6.176377 7.342552 8.661163 8.433775 8.063618 6.783534 5.469399 4.355502 4.344331 8.854537 2.514219 2.513013 0.000000 5.503598 0.990685 8.609230 6.993583 6.890061 7.606952 4.144283 2.708714 4.659871 5.865760 6.531478 2.021893 5.702216 4.652756 7.281938 6.554313 5.669389 6.544143 7.697212 9.062323 4.659433 2.566191 3.000355 6.744143 5.158314 5.897495 2.877884 2.403895 6.084201 4.218939 8.460931 7.450812 6.026692 7.432976 0.000000 4.433432 8.607915 5.567236 6.715707 2.833660 3.105039 4.936429 6.429298 4.938519 4.978792 4.392921 7.215530 4.350886 5.985574 5.582746 5.002364 6.471432 6.045165 2.148773 1.104580 4.456580 7.020123 6.675592 5.234396 5.992118 4.587426 6.951730 7.287958 3.766569 6.654691 3.262851 5.008654 7.417710 6.750733 9.038706 0.000000 5.513030 8.960757 5.411044 6.504104 2.696744 3.257923 5.693814 7.064148 5.903449 5.604394 4.545709 7.618871 5.181682 7.145109 5.462261 5.924442 7.698416 7.166281 2.152055 1.102237 4.912072 7.852717 7.183315 5.971282 6.520211 4.558165 7.104202 7.782509 4.296277 7.845538 3.477328 5.757609 8.723052 7.877480 9.553357 1.779835 0.000000 5.015180 9.284415 4.415508 6.006305 3.359626 2.581514 5.796369 7.135802 6.195972 4.912662 4.040761 8.009055 5.818795 7.306277 4.811706 6.661041 7.990032 7.708672 2.206316 1.103540 5.207339 7.799012 7.108303 4.958567 5.945003 4.487932 7.641689 8.299870 5.132197 7.819984 2.281866 6.716605 8.927076 8.478006 9.784126 1.792965 1.798427 0.000000 5.802029 8.615601 0.994993 2.413235 5.627587 3.651703 6.696236 7.070919 8.012952 4.067959 3.294524 8.021398 8.428298 9.043678 1.976360 9.754490 10.288896 10.614915 4.894450 5.684624 6.213966 7.730371 6.272454 3.808505 4.343979 4.043628 7.630617 8.895339 7.848167 8.997617 3.318233 10.225185 11.116441 11.648408 9.151066 6.518296 6.256763 5.269857 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4029813 0.1938117 0.1529118</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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11538 LenP2D= 35981.</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= 246 RedAO= T EigKep= 9.93D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">-1296.89430244706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.80602245640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088279990667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.18942501194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.383402555542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.98034903744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.209075974502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.31999503003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339645992596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36151081243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041515782393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36310831346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001597501030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36352180098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000413487528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36357460283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052801849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36358042049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005817655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370087110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120450610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370102981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370121786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370146746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370151047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370151221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370151231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36370151232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1297.36370151</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293453691487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.519779622256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.192673367133e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">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">1.40849574e-01 -8.91422489e-01 -1.60469008e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 8 8 8 7 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707266 -0.017251185 -0.034699086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013982912 0.027029233 0.017521788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013990138 -0.026657367 -0.005249629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001711601 0.041635940 0.004601102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006484894 0.028905423 0.046247585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004965822 -0.001776433 0.000750051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010273779 0.016967761 0.026261440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002478355 -0.005395329 0.011585300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033365242 0.019725790 -0.006046413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022106209 0.003161937 -0.015275582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066684 -0.004153771 0.010948764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006574226 -0.013835377 -0.002222288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002202446 -0.017170135 0.006012585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020830067 0.006103907 -0.007529447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014004246 -0.008907089 -0.005361523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218176 -0.012491281 0.004183963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009951791 0.005763893 -0.003565896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012585946 -0.005207200 0.000833491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004790715 -0.020441038 -0.040997829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002508633 -0.007144110 -0.001094604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005997300 -0.003515140 0.004361215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006125871 -0.000735173 -0.006440537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008059754 -0.000868182 -0.001618999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002082721 -0.003315858 -0.007061201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001212461 0.003999123 0.006559808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004959760 0.001903768 0.006861816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003813801 0.000158925 0.004547434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008853918 -0.011108720 -0.000000964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006833066 -0.001331857 0.001446742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005228593 0.005974563 -0.001440733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000647473 -0.002569140 -0.002839701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001032338 -0.006141091 0.002306604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005487807 0.003397578 -0.001667381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006152492 -0.002706746 0.000556403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007743180 0.010545902 -0.009639889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000824295 -0.001911532 0.003533816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006786034 -0.003806987 -0.002642242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002246375 -0.004512007 -0.006488661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008608258 0.007679006 0.002762701</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046247585</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012302251</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">-1297.39921382504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923236698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018541939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923184827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000518707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923245880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923246675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923247049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923247072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923247080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39923247077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1297.39923247</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291974007987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.474854542334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171477072241e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.077257 -18.834838 -18.789251 -18.753022 -18.741128 -14.040488 -10.059600 -10.013871 -9.977711 -9.943034 -9.937563 -9.934268 -9.915258 -9.909252 -9.905405 -9.904742 -9.904094 -9.903181 -9.900914 -9.898282 -7.677756 -5.701405 -5.696442 -5.686603 -1.039263 -0.960510 -0.955099 -0.918222 -0.863119 -0.780436 -0.749445 -0.728633 -0.684861 -0.672222 -0.669754 -0.661644 -0.615398 -0.583147 -0.560176 -0.552669 -0.550282 -0.540881 -0.507149 -0.494248 -0.459605 -0.445519 -0.441884 -0.433968 -0.430362 -0.425289 -0.418591 -0.404374 -0.401844 -0.395587 -0.392966 -0.372466 -0.371643 -0.368896 -0.367383 -0.358615 -0.357462 -0.351732 -0.343675 -0.329818 -0.320811 -0.314132 -0.312552 -0.299529 -0.293562 -0.291370 -0.278557 -0.264186 -0.260472 -0.228475 -0.223805 -0.223085 -0.214181 -0.208741 -0.191627 -0.076788 -0.046229 -0.035896 -0.031826 0.008596 0.014013 0.031626 0.045984 0.057865 0.075725 0.092188 0.094582 0.098437 0.101157 0.114242 0.117095 0.120939 0.129566 0.133678 0.135631 0.138318 0.141185 0.144888 0.150249 0.163263 0.166052 0.172441 0.178008 0.182705 0.185915 0.187226 0.197926 0.208718 0.214979 0.221455 0.226392 0.231156 0.241358 0.247740 0.258234 0.268382 0.271681 0.277902 0.281759 0.288399 0.289947 0.299822 0.312238 0.317655 0.326545 0.331763 0.333591 0.335839 0.344823 0.351948 0.360717 0.367232 0.373019 0.378141 0.385816 0.386935 0.398592 0.405892 0.410597 0.423127 0.425998 0.432170 0.437622 0.443594 0.454456 0.460049 0.471166 0.484155 0.498283 0.499826 0.509707 0.520039 0.527856 0.544168 0.551216 0.565027 0.579896 0.587355 0.610919 0.612228 0.614338 0.628485 0.648488 0.656504 0.669620 0.672059 0.686596 0.697918 0.715392 0.730705 0.736331 0.761616 0.767878 0.783882 0.802236 0.819540 0.825197 0.829551 0.838518 0.853974 0.863978 0.882284 0.898244 0.904665 0.909318 0.915253 0.951913 0.959053 0.977246 0.987022 1.010985 1.022825 1.033954 1.048441 1.061623 1.071208 1.077333 1.096057 1.105090 1.132790 1.142712 1.150352 1.171388 1.203822 1.215621 1.219602 1.270178 1.293176 1.300481 1.338084 1.382454 1.411381 1.458616 1.523288 1.595675 1.653219 1.675202 1.706228 5.176697 5.190743 5.287922 7.475538 22.322833 22.367076 22.399359 22.506650 22.551433 22.561817 22.564686 22.603877 22.609453 22.632787 22.662422 22.686200 22.695670 22.784719 31.473393 41.430947 41.488282 41.513990 41.555392 191.719019</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.096163 29.116342 29.116823 29.119116 29.117583 22.045176 15.956663 15.959206 15.957622 15.957020 15.959908 15.957395 15.955291 15.955148 15.955765 15.956154 15.954737 15.955869 15.956502 15.954430 18.393463 17.453114 17.460964 17.473761 2.508270 2.847541 2.435710 2.544117 2.111506 1.479239 1.608881 1.545759 1.644668 1.596939 1.616676 1.712419 1.679380 1.824373 1.608595 1.555395 1.720979 1.462500 1.429986 1.603870 1.040769 1.358804 1.536836 2.031354 1.543658 1.592276 1.320687 1.312286 1.302240 1.266596 1.233242 1.668792 1.413218 1.394876 1.482977 1.356342 1.592462 1.869577 1.508804 1.396316 1.509562 1.169025 1.297048 2.354106 1.479461 1.513392 1.876213 1.971272 2.255209 2.061944 1.167000 1.611764 2.345511 1.906119 1.926250 2.342231 1.581673 1.419750 2.069358 1.919196 1.600156 2.162738 1.451593 1.262336 1.264112 1.314405 1.456742 1.468276 1.510488 2.183068 1.402423 1.339010 1.514041 1.154668 1.450856 1.485179 1.368830 1.214949 1.369715 1.437741 1.065947 1.231875 1.381615 1.567701 1.466935 1.318836 1.466500 1.275839 1.285985 1.665050 1.701456 1.449360 1.441612 1.560181 1.240186 1.432631 1.421291 1.469745 1.400212 1.612197 1.705108 1.410448 1.627711 1.709098 1.684823 1.632005 1.615798 1.738114 1.660773 1.750215 1.719444 1.727195 1.897537 1.634902 2.511610 2.011555 2.389437 1.831154 1.805255 1.719012 2.257397 2.107594 2.359190 2.061219 2.646715 2.301660 2.459031 2.104842 2.546193 2.233577 2.125580 2.405608 1.872982 1.995539 2.386376 2.387343 2.203868 2.355608 2.370758 2.515424 2.251635 2.926823 2.280774 2.194698 2.282076 2.360415 2.464603 2.340420 2.391374 2.778728 2.443630 2.768623 2.582998 2.646692 2.631833 2.712827 2.948774 2.788168 3.008261 2.848522 2.952811 2.930099 2.946158 2.854463 2.857243 2.932133 2.905776 2.922075 2.904115 2.887318 2.788389 3.014330 2.892552 2.712292 2.950555 2.920132 2.748470 2.697158 2.683556 2.626360 2.935230 2.649280 2.716831 2.872155 2.759238 2.810612 3.019967 2.773208 2.895387 3.024217 2.895444 2.894903 3.557037 2.970053 4.862737 4.657829 5.164766 5.158939 13.881402 13.850860 13.871315 29.740621 57.408811 57.407020 57.405667 57.411180 57.405273 57.405843 57.403548 57.385341 57.382672 57.398634 57.388593 57.394557 57.389668 57.381001 80.074143 105.853402 105.851524 105.842239 105.846055 495.257518</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.291974007987D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10386.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T02:28:16.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O O N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.294133 -0.408088 -0.388988 -0.215509 -0.240773 -0.338822 -0.679472 -0.397566 0.535893 -0.857016 -0.055955 -0.360451 -0.414394 -0.393014 0.164149 -0.234874 -0.257405 -0.243029 0.242321 -0.808348 0.288317 0.216787 0.263967 0.266663 0.306570 0.291460 0.226274 0.224127 0.252501 0.247327 0.310941 0.234414 0.233043 0.235911 0.332649 0.260530 0.247727 0.228414 0.389586</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="74">-14.04049 -10.05960 -10.01387 -9.97771 -9.94303 -9.93756 -9.93427 -9.91526 -9.90925 -9.90540 -9.90474 -9.90409 -9.90318 -9.90091 -9.89828 -7.67776 -5.70141 -5.69644 -5.68660 -1.03926 -0.96051 -0.95510 -0.91822 -0.86312 -0.78044 -0.74945 -0.72863 -0.68486 -0.67222 -0.66975 -0.66164 -0.61540 -0.58315 -0.56018 -0.55267 -0.55028 -0.54088 -0.50715 -0.49425 -0.45960 -0.44552 -0.44188 -0.43397 -0.43036 -0.42529 -0.41859 -0.40437 -0.40184 -0.39559 -0.39297 -0.37247 -0.37164 -0.36890 -0.36738 -0.35861 -0.35746 -0.35173 -0.34367 -0.32982 -0.32081 -0.31413 -0.31255 -0.29953 -0.29356 -0.29137 -0.27856 -0.26419 -0.26047 -0.22848 -0.22380 -0.22309 -0.21418 -0.20874 -0.19163</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.192672 -0.434360 -0.435774 -0.209213 -0.309350 -0.366027 -0.611072 -0.367252 0.502080 -0.722794 -0.101053 -0.326211 -0.436394 -0.380441 0.169718 -0.222978 -0.235689 -0.242491 0.310297 -0.773331 0.317366 0.206488 0.230139 0.262965 0.275512 0.296252 0.219460 0.211499 0.285153 0.234706 0.327086 0.226686 0.223842 0.227585 0.331113 0.262436 0.254611 0.214220 0.392543</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">-7.32631375e-01 -1.08571810e+00 -1.37434558e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8622 -2.7596 -3.4932</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.5794 -127.6581 -133.5980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1578 7.5348 -9.8597</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.6991 -7.3796 -13.3195 10.1578 7.5348 -9.8597</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.4877 -80.9234 34.7828 26.8638 -26.8622 -44.5001 -19.0884 -16.7923 -22.9959 -12.7533</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4813.1415 -2622.8181 -941.8983 49.4123 -96.0715 215.4012 -241.5830 -243.7017 -88.2912 -1354.2358 -1101.4469 -674.2519 -96.9147 -76.5135 -20.7153</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">-1297.3992325</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.587E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.12E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.3892673,-5.4865471,-9.9027202,7.5520676,5.6019065,-7.3304825</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7326314 -1.0857181 -1.3743456</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="-0.01718412"
                        y3="0.19764342"
                        z3="-1.73085374">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040654 -0.000005006 -0.000008516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012158 -0.000032708 -0.000016271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005255 -0.000013398 -0.000007820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001955 0.000010152 -0.000009366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010161 0.000002729 0.000013072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026102 -0.000043379 -0.000039437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027580 0.000031173 0.000031156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004653 -0.000029350 -0.000024035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006825 -0.000002539 -0.000001600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000586 -0.000077248 0.000045374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000058451 0.000117678 -0.000061254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011505 0.000045585 0.000009563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010226 -0.000004420 -0.000010086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016555 -0.000012325 0.000002332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000459 -0.000030898 0.000025707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004408 0.000005013 0.000002271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013036 -0.000005460 0.000000832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004746 0.000001327 0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012806 -0.000012849 0.000012710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000035387 0.000007476 0.000031133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011372 -0.000005698 -0.000013927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002023 0.000000844 -0.000006462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007807 0.000004731 -0.000002319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004201 0.000000424 0.000006415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008755 0.000005510 -0.000011906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000021397 0.000004397 0.000008943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001911 0.000001734 -0.000009078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001146 0.000008599 -0.000012848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001286 0.000008738 0.000006637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002847 -0.000006366 -0.000001729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001024 -0.000005644 0.000016265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001908 0.000007126 0.000005207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003290 -0.000006287 -0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001933 0.000003706 0.000003744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002553 0.000004948 -0.000018717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000016345 0.000010584 0.000006724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005252 0.000007153 0.000006224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005046 -0.000003117 0.000012442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000006535 0.000007063 0.000007484</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.62417012"
                        y3="4.029151"
                        z3="1.65024084"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.89851444"
                        y3="0.10525454"
                        z3="-1.07231036"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.2394003"
                        y3="2.02291009"
                        z3="0.06987009"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.15043797"
                        y3="-1.58015578"
                        z3="1.26788844"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.65586474"
                        y3="-1.21243889"
                        z3="-0.46652222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83913489"
                        y3="0.6485918"
                        z3="-0.05172528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0102528"
                        y3="2.17413805"
                        z3="0.09248281"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13138093"
                        y3="-0.15415068"
                        z3="-0.01591324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.73830187"
                        y3="0.91839825"
                        z3="-1.49960168"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58147431"
                        y3="0.24164386"
                        z3="-0.36266181"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.55298058"
                        y3="2.56729837"
                        z3="1.48457601"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.21521164"
                        y3="-1.30682016"
                        z3="0.80838371"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.25800011"
                        y3="0.21357912"
                        z3="-0.79792662"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.96147204"
                        y3="0.89533209"
                        z3="-0.38339806"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.40788217"
                        y3="-2.06234355"
                        z3="0.8642099"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.44791644"
                        y3="-0.54561013"
                        z3="-0.74646814"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.5286804"
                        y3="-1.68434619"
                        z3="0.08884148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.9036205"
                        y3="-2.0398864"
                        z3="0.35117211"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.02625155"
                        y3="-3.53069931"
                        z3="0.07192799"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.15704478"
                        y3="0.2509566"
                        z3="0.72042039"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.68911284"
                        y3="2.55500112"
                        z3="-0.69604974"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.03910216"
                        y3="2.68534485"
                        z3="-0.04681563"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.22543636"
                        y3="0.76721528"
                        z3="-2.47979737"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6738588"
                        y3="2.00253026"
                        z3="-1.30594722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11425871"
                        y3="0.47205232"
                        z3="0.61118689"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.86135891"
                        y3="2.23707297"
                        z3="2.27811683"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5418388"
                        y3="2.09790512"
                        z3="1.66436571"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.33779205"
                        y3="-1.60654726"
                        z3="1.39380442"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.20335402"
                        y3="1.08824709"
                        z3="-1.45684523"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.28026847"
                        y3="-1.61071978"
                        z3="-1.16922769"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.46169072"
                        y3="-2.94583119"
                        z3="1.51058224"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.3095173"
                        y3="-0.252268"
                        z3="-1.3572088"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.45317694"
                        y3="-2.2713552"
                        z3="0.13204686"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2750141"
                        y3="4.39194912"
                        z3="0.99737244"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.08159028"
                        y3="-3.88726986"
                        z3="-0.37592276"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.16477183"
                        y3="-4.06702065"
                        z3="1.02486978"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.85599357"
                        y3="-3.7821375"
                        z3="-0.61079309"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.77301284"
                        y3="0.57858521"
                        z3="-1.10727025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.2190999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,15-16,18H,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,16,17,13,14,8,12,10,19,9,11,7,15,6,2,5,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.3,17.1,19.1/rA:39SOOO1O1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s1;s6s10;s2s8;s9;s9;s3s4s11;s13;s14;s16s17;s5s6;s19;s7;s8;s8;s10;s10;s11;s12;s12;s13;s14;s6;s16;s17;s18;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130834</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19NO4S)]</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="-0.01718"
                        y3="0.19764"
                        z3="-1.73085"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.62417"
                        y3="4.02915"
                        z3="1.65024"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.89851"
                        y3="0.10526"
                        z3="-1.07231"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.2394"
                        y3="2.02291"
                        z3="0.06987"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.15044"
                        y3="-1.58016"
                        z3="1.26789"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.65587"
                        y3="-1.21244"
                        z3="-0.46652"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83914"
                        y3="0.64859"
                        z3="-0.05173"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01025"
                        y3="2.17414"
                        z3="0.09248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13138"
                        y3="-0.15415"
                        z3="-0.01591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7383"
                        y3="0.9184"
                        z3="-1.4996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58147"
                        y3="0.24164"
                        z3="-0.36266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.55298"
                        y3="2.5673"
                        z3="1.48458"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.21521"
                        y3="-1.30682"
                        z3="0.80838"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2580"
                        y3="0.21358"
                        z3="-0.79793"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.96147"
                        y3="0.89533"
                        z3="-0.3834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.40788"
                        y3="-2.06234"
                        z3="0.86421"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.44792"
                        y3="-0.54561"
                        z3="-0.74647"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.52868"
                        y3="-1.68435"
                        z3="0.08884"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.90362"
                        y3="-2.03989"
                        z3="0.35117"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.02625"
                        y3="-3.5307"
                        z3="0.07193"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.15705"
                        y3="0.25096"
                        z3="0.72042"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.68911"
                        y3="2.5550"
                        z3="-0.69605"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0391"
                        y3="2.68535"
                        z3="-0.04682"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.22544"
                        y3="0.76722"
                        z3="-2.4798"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.67386"
                        y3="2.00253"
                        z3="-1.30595"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11426"
                        y3="0.47205"
                        z3="0.61119"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.86136"
                        y3="2.23707"
                        z3="2.27812"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.54184"
                        y3="2.0979"
                        z3="1.66437"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.33779"
                        y3="-1.60655"
                        z3="1.3938"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.20335"
                        y3="1.08825"
                        z3="-1.45685"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.28027"
                        y3="-1.61072"
                        z3="-1.16923"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.46169"
                        y3="-2.94583"
                        z3="1.51058"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.30952"
                        y3="-0.25227"
                        z3="-1.35721"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.45318"
                        y3="-2.27136"
                        z3="0.13205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.27501"
                        y3="4.39195"
                        z3="0.99737"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.08159"
                        y3="-3.88727"
                        z3="-0.37592"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.16477"
                        y3="-4.06702"
                        z3="1.02487"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.85599"
                        y3="-3.78214"
                        z3="-0.61079"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.77301"
                        y3="0.57859"
                        z3="-1.10727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.2190999999998</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/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,15-16,18H,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,16,17,13,14,8,12,10,19,9,11,7,15,6,2,5,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.3,17.1,19.1/rA:39SOOO1O1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s1;s6s10;s2s8;s9;s9;s3s4s11;s13;s14;s16s17;s5s6;s19;s7;s8;s8;s10;s10;s11;s12;s12;s13;s14;s6;s16;s17;s18;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22988.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=000130834-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000130834</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 16 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000273 0.000057 0.083956 0.027705</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">-2.317037e-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">1714.0042682003</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-0.017184"
                                 y3="0.197643"
                                 z3="-1.730854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.62417"
                                 y3="4.029151"
                                 z3="1.650241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.898514"
                                 y3="0.105255"
                                 z3="-1.07231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.2394"
                                 y3="2.02291"
                                 z3="0.06987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.150438"
                                 y3="-1.580156"
                                 z3="1.267888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.655865"
                                 y3="-1.212439"
                                 z3="-0.466522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.839135"
                                 y3="0.648592"
                                 z3="-0.051725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.010253"
                                 y3="2.174138"
                                 z3="0.092483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.131381"
                                 y3="-0.154151"
                                 z3="-0.015913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.738302"
                                 y3="0.918398"
                                 z3="-1.499602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.581474"
                                 y3="0.241644"
                                 z3="-0.362662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.552981"
                                 y3="2.567298"
                                 z3="1.484576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.215212"
                                 y3="-1.30682"
                                 z3="0.808384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2580"
                                 y3="0.213579"
                                 z3="-0.797927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.961472"
                                 y3="0.895332"
                                 z3="-0.383398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.407882"
                                 y3="-2.062344"
                                 z3="0.86421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.447916"
                                 y3="-0.54561"
                                 z3="-0.746468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.52868"
                                 y3="-1.684346"
                                 z3="0.088841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.903621"
                                 y3="-2.039886"
                                 z3="0.351172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.026252"
                                 y3="-3.530699"
                                 z3="0.071928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.157045"
                                 y3="0.250957"
                                 z3="0.72042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.689113"
                                 y3="2.555001"
                                 z3="-0.69605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.039102"
                                 y3="2.685345"
                                 z3="-0.046816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.225436"
                                 y3="0.767215"
                                 z3="-2.479797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.673859"
                                 y3="2.00253"
                                 z3="-1.305947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.114259"
                                 y3="0.472052"
                                 z3="0.611187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.861359"
                                 y3="2.237073"
                                 z3="2.278117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.541839"
                                 y3="2.097905"
                                 z3="1.664366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.337792"
                                 y3="-1.606547"
                                 z3="1.393804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.203354"
                                 y3="1.088247"
                                 z3="-1.456845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.280268"
                                 y3="-1.61072"
                                 z3="-1.169228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.461691"
                                 y3="-2.945831"
                                 z3="1.510582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.309517"
                                 y3="-0.252268"
                                 z3="-1.357209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.453177"
                                 y3="-2.271355"
                                 z3="0.132047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.275014"
                                 y3="4.391949"
                                 z3="0.997372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.08159"
                                 y3="-3.88727"
                                 z3="-0.375923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.164772"
                                 y3="-4.067021"
                                 z3="1.02487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.855994"
                                 y3="-3.782138"
                                 z3="-0.610793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.773013"
                                 y3="0.578585"
                                 z3="-1.10727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2190999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,15-16,18H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,16,17,13,14,8,12,10,19,9,11,7,15,6,2,5,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.3,17.1,19.1/rA:39SOOO1O1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s1;s6s10;s2s8;s9;s9;s3s4s11;s13;s14;s16s17;s5s6;s19;s7;s8;s8;s10;s10;s11;s12;s12;s13;s14;s6;s16;s17;s18;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.367150 0.000000 4.926418 8.084222 0.000000 4.939769 6.395626 2.327318 0.000000 3.665691 6.269686 4.729187 4.894795 0.000000 3.248000 7.090391 2.670725 3.641810 2.325877 0.000000 1.938069 3.865378 5.852984 5.262609 3.266052 3.981271 0.000000 2.878666 2.498915 6.367931 5.251879 4.488305 5.022132 1.541872 0.000000 2.771482 4.531374 7.113557 6.733038 3.801575 4.923489 1.521703 2.586428 0.000000 1.880216 5.559183 3.291006 3.152567 3.774567 2.539615 2.968556 3.415578 4.280904 0.000000 2.906797 6.007032 2.427113 2.471581 2.832934 1.459684 3.458736 4.103924 4.742140 1.568938 0.000000 4.291815 1.472931 7.363498 5.987439 4.955482 5.983944 2.559537 1.545009 3.161060 4.738854 5.090646 0.000000 3.700639 5.434210 7.492400 7.300310 3.407852 5.036039 2.541065 3.752534 1.419556 5.090056 5.174677 3.988054 0.000000 3.405501 4.818871 8.161847 7.761299 5.188391 6.092385 2.568455 3.112714 1.419874 5.094325 5.855741 3.695525 2.445252 0.000000 4.226087 6.719814 1.406012 1.246647 4.093495 2.480770 4.818373 5.155566 6.193490 2.487756 1.527132 6.057556 6.664926 7.263429 0.000000 4.855201 6.395763 8.800273 8.706388 4.601493 6.265957 3.845331 4.928688 2.458713 6.399659 6.533449 5.025843 1.412938 2.822231 8.038144 0.000000 4.632338 5.886102 9.374729 9.095777 6.038997 7.140500 3.864206 4.463003 2.460342 6.401549 7.083742 4.800875 2.825238 1.412415 8.539669 2.444675 0.000000 5.245765 6.596832 9.665554 9.519629 5.801154 7.221413 4.367505 5.221804 2.845964 6.969397 7.380216 5.373950 2.452020 2.450123 8.885968 1.414308 1.414561 0.000000 3.591659 7.139055 3.949344 4.694817 1.272401 1.385339 3.861729 5.129871 4.469003 3.493442 2.484839 5.870166 4.208469 5.748118 3.659214 5.336270 6.616623 6.447459 0.000000 4.602924 8.542130 4.772770 5.978344 2.449896 2.461843 5.068748 6.462658 5.356744 4.727270 3.837670 7.210551 4.845412 6.534492 4.852025 5.684504 7.176028 6.810025 1.521690 0.000000 2.458036 4.158338 5.365984 4.784534 2.315644 3.385679 1.104341 2.195653 2.145764 2.994381 2.944935 2.810339 2.582723 3.452926 4.312287 3.992490 4.604113 4.822394 3.103329 4.414550 0.000000 3.088593 2.771717 7.038441 6.001418 5.386987 5.755443 2.184494 1.108013 2.828019 3.882182 4.868335 2.184906 4.177770 2.820291 5.897573 5.168022 4.150581 5.162486 5.925993 7.171434 3.108414 0.000000 3.004632 2.682957 5.664676 4.331052 4.619302 4.757281 2.188250 1.106287 3.527226 2.896870 3.597062 2.156601 4.626468 4.127360 4.395683 5.892300 5.510556 6.266491 5.124488 6.551259 2.555153 1.777929 0.000000 2.400355 6.520499 3.092662 3.483335 4.550925 2.856147 3.911675 4.366433 5.089351 1.104961 2.210260 5.764806 5.901958 5.762228 2.724908 7.136039 7.018658 7.630605 3.999721 5.002303 4.022950 4.658500 3.837545 0.000000 2.486511 4.870650 3.748685 2.911235 4.442323 3.464823 3.117910 3.031421 4.560188 1.103176 2.194145 4.303310 5.526940 5.270831 2.703730 6.859801 6.654484 7.349148 4.374924 5.713085 3.244438 3.462193 2.232909 1.791135 0.000000 3.155658 5.263880 3.274260 2.685965 2.360459 2.071788 3.032022 3.595654 4.337147 2.189977 1.104427 4.312947 4.684826 5.559998 2.140225 6.081219 6.777979 7.003680 2.534129 4.039871 2.284652 4.529148 3.157309 3.107035 2.492332 0.000000 4.582899 2.046375 6.996152 5.562370 4.431605 5.639418 2.819917 2.191604 3.548730 4.771614 4.775830 1.103221 4.068441 4.393229 5.669535 5.193159 5.454799 5.798250 5.445237 6.817093 2.620522 3.103534 2.506465 5.858885 4.396346 3.840346 0.000000 4.656942 2.138230 8.174283 6.966581 5.226685 6.520367 2.818630 2.195993 2.839642 5.451746 5.814025 1.109277 3.525839 3.182210 6.923335 4.324113 4.053816 4.553596 6.213526 7.421893 3.160616 2.551008 3.088191 6.455365 5.157903 5.042998 1.794456 0.000000 3.854160 5.648793 6.921235 6.784602 2.491554 4.423283 2.724677 4.011770 2.174061 4.920315 4.675642 4.180374 1.096549 3.435657 6.123728 2.184833 3.921635 3.448296 3.432437 4.094693 2.301723 4.670053 4.709811 5.773744 5.420713 4.104841 3.972708 3.904600 0.000000 3.352629 4.560342 8.170337 7.655001 5.787923 6.372154 2.785173 2.896423 2.183796 4.944759 5.947958 3.682836 3.441516 1.096450 7.247361 3.918591 2.173260 3.439899 6.255824 7.142870 3.836865 2.241228 3.814629 5.533647 4.964463 5.738768 4.555731 3.346486 4.343781 0.000000 3.772707 7.988183 2.360653 3.957090 3.236764 1.020932 4.829367 5.858808 5.721685 2.980477 2.137783 6.918006 5.848385 6.798153 2.713276 7.005011 7.812683 7.909983 2.095461 2.607555 4.341858 6.501683 5.543843 2.912874 3.956617 2.977817 6.621388 7.461909 5.281631 7.028834 0.000000 5.700080 7.214316 9.266795 9.277437 4.816192 6.658685 4.715769 5.851037 3.448679 7.143767 7.084411 5.834247 2.175580 3.918236 8.570008 1.096012 3.439182 2.179715 5.563411 5.703448 4.665243 6.186308 6.771244 7.877388 7.667658 6.601671 5.849216 5.129235 2.513616 5.014593 7.376850 0.000000 5.358710 6.399772 10.218262 9.919416 7.098270 8.072333 4.743433 5.145165 3.450978 7.145802 7.968740 5.489741 3.921300 2.176817 9.392366 3.439083 1.096089 2.179820 7.625189 8.161130 5.578328 4.628738 6.174461 7.686031 7.338548 7.714381 6.260872 4.723692 5.017643 2.498566 8.698571 4.346719 0.000000 6.284202 7.527455 10.689072 10.601445 6.736143 8.199765 5.463446 6.285185 3.941925 8.034561 8.433002 6.360301 3.445603 3.443625 9.946316 2.182425 2.181865 1.095966 7.363700 7.584947 5.895528 6.176377 7.342552 8.661162 8.433775 8.063619 6.783534 5.469399 4.355502 4.344330 8.854537 2.514218 2.513013 0.000000 5.503598 0.990686 8.609230 6.993582 6.890061 7.606952 4.144282 2.708714 4.659871 5.865760 6.531478 2.021893 5.702215 4.652756 7.281938 6.554313 5.669389 6.544142 7.697212 9.062322 4.659432 2.566191 3.000355 6.744142 5.158314 5.897495 2.877884 2.403896 6.084201 4.218939 8.460931 7.450812 6.026692 7.432976 0.000000 4.433431 8.607915 5.567236 6.715707 2.833660 3.105040 4.936429 6.429298 4.938519 4.978792 4.392921 7.215530 4.350886 5.985574 5.582746 5.002364 6.471432 6.045164 2.148774 1.104581 4.456580 7.020123 6.675592 5.234396 5.992117 4.587426 6.951730 7.287958 3.766569 6.654691 3.262851 5.008654 7.417709 6.750733 9.038705 0.000000 5.513031 8.960757 5.411044 6.504104 2.696744 3.257923 5.693814 7.064149 5.903449 5.604395 4.545710 7.618872 5.181683 7.145109 5.462261 5.924442 7.698416 7.166281 2.152056 1.102238 4.912073 7.852717 7.183315 5.971282 6.520211 4.558165 7.104203 7.782510 4.296277 7.845538 3.477328 5.757610 8.723052 7.877480 9.553357 1.779836 0.000000 5.015181 9.284416 4.415508 6.006305 3.359626 2.581515 5.796370 7.135803 6.195973 4.912663 4.040761 8.009055 5.818797 7.306278 4.811706 6.661041 7.990033 7.708672 2.206317 1.103540 5.207340 7.799013 7.108304 4.958568 5.945003 4.487933 7.641689 8.299871 5.132197 7.819984 2.281866 6.716605 8.927076 8.478007 9.784127 1.792966 1.798427 0.000000 5.802029 8.615601 0.994993 2.413235 5.627587 3.651703 6.696236 7.070919 8.012952 4.067959 3.294524 8.021398 8.428299 9.043678 1.976360 9.754490 10.288896 10.614915 4.894450 5.684623 6.213966 7.730372 6.272454 3.808506 4.343979 4.043628 7.630617 8.895339 7.848167 8.997618 3.318233 10.225185 11.116441 11.648408 9.151066 6.518296 6.256763 5.269857 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19NO4S</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="0.084452"
                                 y3="0.029527"
                                 z3="1.632848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.858316"
                                 y3="4.097886"
                                 z3="-1.279266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.871777"
                                 y3="-0.024553"
                                 z3="0.47173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.117196"
                                 y3="1.971693"
                                 z3="-0.456718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.888516"
                                 y3="-1.529719"
                                 z3="-1.585773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.56677"
                                 y3="-1.290847"
                                 z3="0.006743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.934852"
                                 y3="0.601959"
                                 z3="0.087062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.105613"
                                 y3="2.134257"
                                 z3="0.070614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.231401"
                                 y3="-0.193629"
                                 z3="0.126813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.779533"
                                 y3="0.761761"
                                 z3="1.278239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.495685"
                                 y3="0.16708"
                                 z3="0.015287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.784169"
                                 y3="2.627761"
                                 z3="-1.226717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.40981"
                                 y3="-1.283733"
                                 z3="-0.764804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.268673"
                                 y3="0.118955"
                                 z3="1.044636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.876593"
                                 y3="0.814918"
                                 z3="-0.059087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.608917"
                                 y3="-2.030974"
                                 z3="-0.751757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.464628"
                                 y3="-0.63226"
                                 z3="1.061471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.640983"
                                 y3="-1.707681"
                                 z3="0.15961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.727183"
                                 y3="-2.055766"
                                 z3="-0.78645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.863845"
                                 y3="-3.56306"
                                 z3="-0.628566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.339028"
                                 y3="0.259691"
                                 z3="-0.77747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.696704"
                                 y3="2.458608"
                                 z3="0.949874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.120593"
                                 y3="2.632227"
                                 z3="0.14566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.36292"
                                 y3="0.539395"
                                 z3="2.189914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.705718"
                                 y3="1.857152"
                                 z3="1.170225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.933498"
                                 y3="0.467969"
                                 z3="-0.886473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.180424"
                                 y3="2.354252"
                                 z3="-2.108636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.790554"
                                 y3="2.174448"
                                 z3="-1.337129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.599683"
                                 y3="-1.542179"
                                 z3="-1.457132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.138794"
                                 y3="0.943757"
                                 z3="1.755296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.256024"
                                 y3="-1.739934"
                                 z3="0.611352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.736763"
                                 y3="-2.865477"
                                 z3="-1.450686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.256489"
                                 y3="-0.382038"
                                 z3="1.776841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.570475"
                                 y3="-2.28827"
                                 z3="0.169693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.435581"
                                 y3="4.413942"
                                 z3="-0.538771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.966655"
                                 y3="-3.94916"
                                 z3="-0.11274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.899193"
                                 y3="-4.029578"
                                 z3="-1.626583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.756677"
                                 y3="-3.864642"
                                 z3="-0.054369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.749634"
                                 y3="0.443343"
                                 z3="0.450473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2190999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,15-16,18H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,16,17,13,14,8,12,10,19,9,11,7,15,6,2,5,3,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.3,17.1,19.1/rA:39SOOO1O1NCCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s1;s6s10;s2s8;s9;s9;s3s4s11;s13;s14;s16s17;s5s6;s19;s7;s8;s8;s10;s10;s11;s12;s12;s13;s14;s6;s16;s17;s18;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4029813 0.1938117 0.1529118</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= 13203 NPrTT= 66179 LenC2= 11538 LenP2D= 35981.</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= 246 RedAO= T EigKep= 9.93D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">-1296.94781796147</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.77546474866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.172353212810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.19472379150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419259042840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.03038436275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.164339428747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36223487795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331850515203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39603782133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033802943379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39852152937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002483708035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39906960876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000548079394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39915723229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087623533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39916362908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006396787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917160516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007976077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917132399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000281169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917210335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000779359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917228338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917236234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917236751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917236765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917236766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.39917236768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1297.39917237</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">1.291974347358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.474855428593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171477640668e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255795.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203536 IEndB=      203536 NGot=   939524096 MDV=   477802790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802790 LenY=   477741833</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523456 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=469063787.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.62D+02 6.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.14D+02 3.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.03D-01 8.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.74D-04 8.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.44D-08 1.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.80D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 9.99D-16 3.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 562 with 120 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 190.67 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">243.080 21.852 185.477 1.831 11.759 143.456</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">393.668 42.686 322.899 7.615 23.291 290.322</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">PT3546.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T02:43:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-88.07724 -18.83483 -18.78924 -18.75302 -18.74111 -14.04048 -10.05959 -10.01386 -9.97771 -9.94303 -9.93757 -9.93428 -9.91526 -9.90925 -9.90541 -9.90474 -9.90410 -9.90318 -9.90092 -9.89827 -7.67774 -5.70139 -5.69643 -5.68659 -1.03926 -0.96050 -0.95509 -0.91822 -0.86311 -0.78044 -0.74944 -0.72863 -0.68486 -0.67222 -0.66976 -0.66164 -0.61540 -0.58314 -0.56018 -0.55267 -0.55028 -0.54088 -0.50715 -0.49424 -0.45960 -0.44552 -0.44188 -0.43396 -0.43036 -0.42528 -0.41859 -0.40437 -0.40184 -0.39559 -0.39296 -0.37246 -0.37164 -0.36890 -0.36738 -0.35862 -0.35746 -0.35173 -0.34367 -0.32982 -0.32080 -0.31413 -0.31255 -0.29952 -0.29356 -0.29137 -0.27856 -0.26419 -0.26046 -0.22847 -0.22381 -0.22309 -0.21417 -0.20874 -0.19162</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.07677 -0.04624 -0.03589 -0.03182 0.00861 0.01402 0.03164 0.04598 0.05787 0.07572 0.09219 0.09459 0.09844 0.10116 0.11425 0.11710 0.12094 0.12957 0.13369 0.13563 0.13832 0.14120 0.14489 0.15025 0.16328 0.16606 0.17244 0.17802 0.18269 0.18591 0.18722 0.19793 0.20872 0.21499 0.22148 0.22640 0.23118 0.24138 0.24775 0.25824 0.26841 0.27167 0.27792 0.28175 0.28840 0.28996 0.29982 0.31223 0.31767 0.32656 0.33179 0.33359 0.33584 0.34484 0.35198 0.36071 0.36724 0.37305 0.37816 0.38583 0.38692 0.39861 0.40591 0.41062 0.42312 0.42604 0.43219 0.43764 0.44361 0.45448 0.46006 0.47119 0.48416 0.49829 0.49983 0.50971 0.52006 0.52787 0.54417 0.55122 0.56503 0.57990 0.58737 0.61092 0.61225 0.61434 0.62849 0.64847 0.65651 0.66963 0.67205 0.68660 0.69791 0.71541 0.73070 0.73633 0.76162 0.76788 0.78388 0.80225 0.81953 0.82520 0.82955 0.83851 0.85399 0.86398 0.88227 0.89825 0.90465 0.90932 0.91525 0.95193 0.95906 0.97725 0.98702 1.01099 1.02282 1.03397 1.04845 1.06162 1.07120 1.07734 1.09605 1.10509 1.13279 1.14270 1.15036 1.17138 1.20382 1.21561 1.21960 1.27018 1.29318 1.30048 1.33808 1.38249 1.41138 1.45861 1.52330 1.59570 1.65322 1.67521 1.70623 5.17672 5.19078 5.28794 7.47555 22.32284 22.36708 22.39937 22.50664 22.55143 22.56182 22.56469 22.60388 22.60945 22.63279 22.66242 22.68620 22.69567 22.78472 31.47340 41.43096 41.48827 41.51400 41.55541 191.71904</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O O N 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.192732 -0.434355 -0.435787 -0.209240 -0.309412 -0.366088 -0.611150 -0.367207 0.502058 -0.722779 -0.101228 -0.326207 -0.436122 -0.380454 0.169810 -0.222939 -0.235699 -0.242561 0.310443 -0.773291 0.317356 0.206493 0.230159 0.262984 0.275502 0.296259 0.219462 0.211500 0.284960 0.234726 0.327093 0.226655 0.223834 0.227612 0.331115 0.262404 0.254606 0.214216 0.392541</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.192732 -0.103240 -0.043246 -0.209240 -0.309412 -0.038995 -0.293794 0.069445 0.502058 -0.184293 0.195031 0.104755 -0.151162 -0.145728 0.169810 0.003716 -0.011866 -0.014948 0.310443 -0.042066</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">8.58808079e-01 -1.18342469e+00 1.21094421e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43079779e+02 2.18520327e+01 1.85476601e+02 1.83134782e+00 1.17586976e+01 1.43456479e+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">-12.0872 -7.4947 -0.0011 -0.0005 -0.0004 2.0434 20.9470 25.9110 33.7252</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">20.5018 25.6623 33.4866 37.5676 46.2127 59.9615 65.2866 76.4760 84.3303 91.2041 104.0543 129.6460 135.5161 161.9357 189.6063 218.9431 241.8894 278.6997 296.2131 308.5803 321.6064 326.7890 354.2221 403.9400 408.6618 476.9525 515.6544 519.2914 548.0774 569.4549 576.2240 587.8358 596.5142 605.1081 615.4810 657.3512 680.7936 706.1626 740.4966 756.3601 786.5920 820.7153 831.3849 855.3567 857.1304 931.9688 932.5051 956.7909 980.7977 982.4575 987.9394 996.9831 1000.9137 1011.4049 1029.6907 1036.5259 1042.3315 1058.3989 1079.3753 1086.3862 1112.9001 1137.7506 1171.6652 1189.7303 1192.5563 1208.5945 1214.7033 1244.3591 1260.0900 1270.2201 1281.8447 1288.5598 1303.2304 1303.7375 1329.6707 1337.7225 1356.9815 1379.6186 1388.1174 1389.0053 1429.5416 1444.7304 1449.2389 1463.0075 1467.0031 1480.0486 1483.1431 1490.8763 1591.4088 1606.8498 1610.7862 1668.2694 2979.3510 2988.9252 2997.8352 3017.9622 3028.7117 3047.7930 3054.0727 3081.2230 3092.1178 3093.3990 3111.5229 3118.1805 3124.2171 3135.3049 3144.8308 3161.3722 3524.0096 3559.8831 3565.5941</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.6606 5.7249 4.1793 8.6043 5.0437 2.6359 3.9765 1.9119 1.4907 4.3262 6.3957 5.6723 5.4534 5.3609 3.5082 3.2030 4.0644 5.9118 4.8796 1.4558 4.1406 3.0783 4.3744 2.8334 3.1982 3.8507 3.6007 3.5408 2.1326 3.6265 2.0986 2.4515 1.8374 3.2538 6.3129 2.5281 4.8284 1.5704 6.0226 2.3674 2.0693 1.5291 1.9791 4.4995 1.2874 1.7120 3.4832 3.8683 2.2594 1.3943 5.3104 1.8781 1.3537 2.6243 2.5246 2.5050 1.6476 2.1651 2.2357 1.5573 2.3060 1.2878 1.0594 1.1531 1.4342 1.8399 1.2743 1.2180 1.6704 1.3225 1.2940 1.7360 1.4148 1.5371 1.3693 1.2673 1.4806 1.2458 1.2880 3.4785 1.0924 2.0723 1.0631 1.0888 1.1041 1.1032 2.1786 1.9487 5.9032 5.9212 5.9440 9.2894 1.0654 1.0618 1.0363 1.0577 1.0865 1.0969 1.0838 1.1012 1.1054 1.0990 1.0997 1.0850 1.0877 1.0924 1.0965 1.1016 1.0643 1.0662 1.0780</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0014 0.0022 0.0028 0.0072 0.0063 0.0056 0.0100 0.0066 0.0062 0.0212 0.0408 0.0562 0.0590 0.0828 0.0743 0.0905 0.1401 0.2705 0.2523 0.0817 0.2523 0.1937 0.3234 0.2724 0.3147 0.5161 0.5641 0.5626 0.3774 0.6929 0.4105 0.4991 0.3852 0.7019 1.4090 0.6436 1.3185 0.4614 1.9457 0.7980 0.7543 0.6068 0.8060 1.9396 0.5573 0.8761 1.7846 2.0864 1.2806 0.7929 3.0538 1.0998 0.7990 1.5817 1.5771 1.5857 1.0546 1.4290 1.5347 1.0829 1.6828 0.9822 0.8569 0.9616 1.2018 1.5834 1.1078 1.1112 1.5627 1.2572 1.2527 1.6983 1.4158 1.5393 1.4264 1.3362 1.6064 1.3970 1.4622 3.9542 1.3153 2.5485 1.3156 1.3731 1.3999 1.4238 2.8236 2.5520 8.8085 9.0076 9.0867 15.2324 5.5722 5.5888 5.4875 5.6760 5.8719 6.0034 5.9559 6.1598 6.2273 6.1960 6.2727 6.2154 6.2551 6.3269 6.3894 6.4866 7.7875 7.9609 8.0751</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.2702 1.5632 0.3620 1.8039 0.4307 1.9861 0.1487 6.0948 1.9244 5.4971 15.6572 4.7438 1.1344 6.6062 0.9550 3.2380 0.8797 4.9292 3.9401 79.0977 10.8411 62.7823 2.1337 0.1410 4.9275 0.6696 16.1732 17.4427 8.1163 0.3480 52.8514 163.9566 68.0685 12.7684 1.1712 82.3933 22.5645 84.1171 7.9963 2.5575 14.3986 14.7892 2.1546 34.8044 0.2476 12.2605 19.6301 96.2978 13.2987 2.4634 0.3281 6.8030 1.8143 12.2378 13.0645 10.0919 12.0229 22.3870 259.1755 7.5063 19.0334 18.4670 0.0338 0.6888 8.2548 10.8238 1.4387 3.6075 28.8889 24.4620 7.0310 64.8197 12.4333 22.8583 11.2253 11.2880 3.7974 20.2664 52.4349 7.5873 31.0323 7.2807 22.7187 11.7026 40.6818 8.2775 20.0014 153.4442 3.2220 170.6798 2.4711 250.6576 34.0364 32.4204 9.1898 18.6222 9.6620 11.1420 5.7830 36.5846 7.6869 15.5913 10.4891 4.1804 3.4827 12.5572 26.3688 34.5555 40.5175 8.3014 40.8382</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 8 8 8 8 7 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 1 1 1 1</array>
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