<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000091905</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jun-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="-0.0974"
                        y3="-0.1871"
                        z3="-0.2145"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.1250"
                        y3="-0.9728"
                        z3="0.0099"/>
                  <atom elementType="O" id="a3" x3="1.2159" y3="1.9924" z3="0.3631"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.5755"
                        y3="0.2150"
                        z3="-0.2578"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.8087"
                        y3="-1.1723"
                        z3="-0.6896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.7903"
                        y3="1.0326"
                        z3="-0.2299"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.9546"
                        y3="-1.7879"
                        z3="0.1049"/>
                  <atom elementType="C" id="a8" x3="4.8890" y3="0.3281" z3="0.5533"/>
                  <atom elementType="C" id="a9" x3="1.3398" y3="0.8236" z3="0.0038"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4065"
                        y3="0.9785"
                        z3="0.2209"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7736"
                        y3="0.3606"
                        z3="0.1177"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3252"
                        y3="-0.2716"
                        z3="1.2244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4679"
                        y3="0.4296"
                        z3="-1.0831"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.5933"
                        y3="-0.8448"
                        z3="1.1286"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7360"
                        y3="-0.1433"
                        z3="-1.1789"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.2987"
                        y3="-0.7806"
                        z3="-0.0730"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0711"
                        y3="-1.1227"
                        z3="-1.7531"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.9225"
                        y3="-1.7997"
                        z3="-0.5895"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5959"
                        y3="2.0216"
                        z3="0.1952"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.0974"
                        y3="1.1677"
                        z3="-1.2738"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.6856"
                        y3="-1.9115"
                        z3="1.1607"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2003"
                        y3="-2.7762"
                        z3="-0.2957"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.8225"
                        y3="0.8953"
                        z3="0.4850"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6285"
                        y3="0.2357"
                        z3="1.6144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.3486"
                        y3="1.8544"
                        z3="-0.4362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2447"
                        y3="1.3442"
                        z3="1.2419"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.7846"
                        y3="-0.3285"
                        z3="2.1651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0391"
                        y3="0.9226"
                        z3="-1.9512"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.0313"
                        y3="-1.3414"
                        z3="1.9894"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.2853"
                        y3="-0.0938"
                        z3="-2.1146"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.2860"
                        y3="-1.2270"
                        z3="-0.1477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</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/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,14.1/rA:31SOO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s3s4;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;/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-14555.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=000091905.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000091905</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">31.9720718 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 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="31">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 10 7 8 9 5 6 9 7 17 18 8 19 20 21 22 23 24 11 25 26 12 13 14 27 15 28 16 29 16 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7705 1.8061 1.4294 1.4294 1.229 1.4715 1.4646 1.4021 1.5242 1.0965 1.0904 1.5221 1.0939 1.0965 1.0965 1.0943 1.0944 1.0965 1.5038 1.0965 1.0965 1.3888 1.3888 1.3949 1.0865 1.3948 1.0865 1.3948 1.086 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 7 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 1 1 3 1 1 1 11 11 25 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 8 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 3 4 4 11 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">100.9666 111.0084 113.6054 127.1313 119.0228 110.3004 106.2529 112.7498 110.1156 109.315 108.0321 110.4958 111.39 106.4367 110.2902 110.1652 107.9597 110.5249 109.2164 107.8672 111.2836 110.0427 107.8035 110.1688 107.8849 109.2933 110.1021 111.435 107.8604 119.8073 116.3995 123.7929 112.1613 109.4381 109.4361 109.5788 109.5774 106.4866 119.5666 119.5649 120.8685 119.5643 121.0766 119.3591 119.5708 121.0689 119.3603 119.9997 120.0069 119.9934 119.9968 120.0161 119.987 119.9999 120.0034 119.9966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">10 10 9 9 9 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 25 25 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">9 9 10 10 10 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 4 11 25 26 5 21 22 6 23 24 7 17 18 7 17 18 8 19 20 8 19 20 1 3 1 3 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 12 13 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-0.1901 -179.9965 -179.9991 58.168 -58.1694 61.3465 -61.402 -178.3102 -61.6206 178.163 61.1357 50.4726 -68.8547 172.9887 -135.2698 105.4029 -12.7537 -51.0174 -173.9745 68.5853 134.2168 11.2596 -106.1806 -0.2091 179.993 173.7724 -6.0255 -54.5072 67.0274 -173.5398 62.4474 -176.018 -56.5853 -179.018 -57.4835 61.9493 55.4168 174.2867 -66.0732 179.0119 -62.1183 57.5219 -61.9109 56.959 176.5991 90.0056 -89.9904 -148.242 31.762 -31.7433 148.2606 -179.9971 -0.0634 -0.0011 179.9326 -179.9906 0.0519 0.0134 -179.9441 -0.0083 179.9687 -179.9432 0.0338 -0.0162 -179.9833 179.9421 -0.025 0.0055 179.9914 -179.9716 0.0143 0.0068 -179.9791 179.974 -0.012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 42575 LenC2= 7318 LenP2D= 23414.</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= 198 RedAO= T EigKep= 1.04D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 24 out of a maximum of 173</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="87">0.00131 0.00295 0.00456 0.00781 0.01139 0.01458 0.01611 0.01633 0.01899 0.02156 0.02157 0.02160 0.02167 0.02182 0.02201 0.02223 0.02274 0.03405 0.04375 0.05006 0.05197 0.05503 0.05625 0.05865 0.06162 0.06338 0.06580 0.06946 0.09062 0.09096 0.09102 0.09281 0.10810 0.10955 0.11656 0.11757 0.13336 0.15786 0.15940 0.15988 0.15998 0.16003 0.16338 0.16769 0.17025 0.17227 0.20005 0.21969 0.22120 0.23007 0.23775 0.24923 0.25439 0.25564 0.27680 0.28652 0.30325 0.32384 0.32571 0.33871 0.34065 0.34085 0.34151 0.34226 0.34308 0.34337 0.34450 0.34617 0.34938 0.35116 0.35234 0.35263 0.35275 0.35300 0.35759 0.38417 0.39995 0.40051 0.42363 0.42803 0.44586 0.46388 0.46859 0.47575 0.49175 0.52330 0.88518</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.52106887D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189435 0.00000169 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">3.56680 3.62492 2.78157 2.78653 2.38663 2.79386 2.80493 2.60490 2.91688 2.09413 2.08324 2.91075 2.08265 2.09396 2.10012 2.08273 2.08263 2.09967 2.85112 2.08299 2.08153 2.68185 2.68398 2.66986 2.07358 2.66828 2.07098 2.67277 2.07112 2.67412 2.07112 2.07100 1.69914 1.92226 1.98846 2.20576 2.08890 1.91073 1.90087 1.92849 1.91078 1.92311 1.88955 1.91238 1.89082 1.89910 1.94463 1.91377 1.90247 1.93990 1.91880 1.84186 1.91492 1.93386 1.91336 1.93765 1.84085 1.91708 1.93603 1.91844 1.91241 2.12083 1.99851 2.16382 1.98005 1.81316 1.80481 1.95764 1.97032 1.92619 2.11079 2.09637 2.07597 2.10548 2.08625 2.09146 2.10191 2.07571 2.10555 2.09556 2.09300 2.09461 2.09905 2.09062 2.09351 2.08839 2.09648 2.09831 0.07009 -3.07751 1.64067 -0.48973 -2.50215 1.03500 -1.08867 3.13253 -1.03467 -3.13298 1.09077 0.94091 -1.14779 3.06200 -2.21347 1.98102 -0.09238 -0.94282 -3.06766 1.14944 2.21063 0.08579 -1.98030 0.00817 -3.13960 3.13630 -0.01146 -0.97221 1.15372 -3.01433 1.11039 -3.04686 -0.93173 -3.09654 -0.97061 1.14453 0.97084 3.01167 -1.15380 3.06305 -1.17930 0.93841 -1.11242 0.92841 3.04612 1.61318 -1.53964 -2.62214 0.50822 -0.43280 2.69756 3.13426 -0.00797 0.00376 -3.13846 -3.13464 0.01266 -0.00405 -3.13994 -0.00112 -3.13896 3.14111 0.00327 0.00170 3.13874 3.13749 -0.00865 -0.00130 -3.13979 3.13654 -0.00195 0.00100 3.13950 -3.13603 0.00246</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00005 0.00000 0.00006 0.00003 0.00010 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">0.00011 0.00002 0.00001 -0.00008 0.00007 0.00002 0.00002 -0.00007 -0.00001 0.00005 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00011 0.00002 -0.00001 0.00006 0.00001 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00009 0.00001 0.00006 -0.00006 -0.00003 -0.00005 0.00006 0.00000 0.00004 0.00000 -0.00004 -0.00004 -0.00004 0.00009 -0.00005 0.00009 -0.00005 0.00001 -0.00002 -0.00011 -0.00001 0.00005 0.00008 0.00008 -0.00010 0.00000 -0.00001 -0.00005 0.00007 -0.00009 0.00005 0.00004 -0.00001 0.00031 -0.00006 -0.00007 -0.00009 -0.00005 -0.00005 0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00006 -0.00003 0.00009 -0.00004 -0.00002 0.00005 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00026 -0.00056 0.00021 0.00009 0.00005 0.00000 0.00002 0.00000 0.00006 0.00009 0.00006 0.00003 -0.00003 -0.00001 -0.00194 -0.00199 -0.00197 0.00007 0.00017 0.00021 0.00189 0.00199 0.00203 0.00165 0.00134 -0.00042 -0.00072 -0.00003 -0.00005 0.00008 0.00003 0.00001 0.00014 0.00001 -0.00001 0.00011 -0.00012 -0.00019 -0.00014 -0.00022 -0.00030 -0.00025 -0.00026 -0.00034 -0.00028 0.00115 0.00122 0.00149 0.00156 0.00129 0.00136 0.00010 0.00011 0.00003 0.00004 -0.00010 -0.00023 -0.00004 -0.00017 0.00000 0.00009 -0.00001 0.00008 0.00001 0.00011 0.00014 0.00024 -0.00003 -0.00008 -0.00012 -0.00017 0.00002 0.00008 -0.00008 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00006 -0.00006 0.00011 0.00005 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00008 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00006 0.00007 -0.00003 -0.00001 -0.00009 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00008 0.00006 -0.00009 0.00005 0.00004 -0.00001 0.00005 0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00022 0.00014 0.00017 -0.00005 -0.00001 -0.00006 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00096 -0.00093 0.00068 0.00065 0.00069 -0.00006 0.00009 0.00004 -0.00001 0.00002 -0.00001 -0.00014 -0.00021 -0.00023 -0.00049 -0.00056 -0.00059 0.00008 0.00009 0.00008 0.00041 0.00042 0.00041 0.00003 0.00006 -0.00034 -0.00032 0.00014 -0.00001 0.00002 0.00025 0.00011 0.00014 0.00020 0.00005 0.00008 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00000 0.00107 0.00097 0.00087 0.00076 0.00095 0.00085 -0.00005 -0.00006 0.00005 0.00005 0.00002 -0.00001 -0.00008 -0.00011 0.00002 -0.00008 0.00003 -0.00007 0.00005 -0.00010 0.00007 -0.00007 -0.00006 0.00004 0.00004 0.00014 0.00003 -0.00007 0.00017 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00018 -0.00004 0.00012 -0.00004 0.00008 0.00004 0.00003 -0.00006 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00008 0.00004 0.00002 -0.00007 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00000 0.00010 0.00002 0.00010 -0.00007 -0.00006 0.00001 0.00013 -0.00004 0.00003 -0.00009 -0.00004 -0.00002 -0.00008 0.00007 -0.00005 0.00009 -0.00002 0.00002 -0.00009 -0.00005 -0.00010 0.00010 0.00013 0.00007 -0.00005 0.00002 -0.00006 -0.00005 0.00006 -0.00009 0.00004 0.00005 -0.00006 0.00009 0.00009 0.00010 -0.00014 -0.00006 -0.00011 0.00012 -0.00002 0.00005 -0.00003 -0.00003 -0.00005 -0.00005 0.00010 -0.00005 -0.00003 0.00008 0.00006 -0.00001 -0.00005 0.00000 0.00004 -0.00004 -0.00122 -0.00149 0.00089 0.00074 0.00074 -0.00006 0.00011 0.00004 0.00005 0.00011 0.00005 -0.00011 -0.00023 -0.00024 -0.00243 -0.00255 -0.00256 0.00014 0.00026 0.00029 0.00230 0.00241 0.00244 0.00168 0.00140 -0.00076 -0.00104 0.00011 -0.00006 0.00010 0.00029 0.00012 0.00028 0.00020 0.00004 0.00019 -0.00011 -0.00016 -0.00015 -0.00025 -0.00029 -0.00029 -0.00024 -0.00029 -0.00029 0.00222 0.00218 0.00236 0.00233 0.00225 0.00221 0.00005 0.00005 0.00008 0.00009 -0.00008 -0.00024 -0.00012 -0.00028 0.00002 0.00001 0.00001 0.00001 0.00006 0.00001 0.00022 0.00017 -0.00009 -0.00004 -0.00008 -0.00004 0.00005 0.00001 0.00009 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">3.56698 3.62488 2.78169 2.78649 2.38671 2.79391 2.80496 2.60484 2.91684 2.09415 2.08325 2.91075 2.08267 2.09397 2.10010 2.08273 2.08263 2.09968 2.85116 2.08297 2.08154 2.68182 2.68406 2.66990 2.07359 2.66821 2.07099 2.67273 2.07112 2.67416 2.07113 2.07100 1.69923 1.92228 1.98856 2.20569 2.08884 1.91074 1.90099 1.92846 1.91081 1.92302 1.88951 1.91236 1.89074 1.89918 1.94458 1.91386 1.90245 1.93992 1.91871 1.84180 1.91483 1.93396 1.91348 1.93772 1.84081 1.91710 1.93597 1.91839 1.91247 2.12074 1.99856 2.16387 1.97999 1.81325 1.80490 1.95774 1.97018 1.92612 2.11069 2.09649 2.07595 2.10553 2.08622 2.09143 2.10186 2.07566 2.10565 2.09551 2.09298 2.09469 2.09911 2.09061 2.09346 2.08840 2.09651 2.09827 0.06886 -3.07900 1.64155 -0.48898 -2.50141 1.03494 -1.08856 3.13257 -1.03462 -3.13287 1.09082 0.94080 -1.14802 3.06177 -2.21590 1.97846 -0.09494 -0.94267 -3.06740 1.14973 2.21292 0.08820 -1.97786 0.00985 -3.13819 3.13554 -0.01250 -0.97210 1.15366 -3.01423 1.11068 -3.04674 -0.93145 -3.09634 -0.97057 1.14472 0.97073 3.01152 -1.15395 3.06281 -1.17960 0.93812 -1.11266 0.92812 3.04583 1.61540 -1.53745 -2.61978 0.51055 -0.43056 2.69977 3.13431 -0.00791 0.00385 -3.13837 -3.13472 0.01241 -0.00417 -3.14022 -0.00110 -3.13895 3.14113 0.00328 0.00175 3.13875 3.13771 -0.00848 -0.00138 -3.13984 3.13647 -0.00199 0.00105 3.13950 -3.13594 0.00251</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">0.000098 0.000014 0.006445 0.001894</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">-1.216936e-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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 10 7 8 9 5 6 9 7 17 18 8 19 20 21 22 23 24 11 25 26 12 13 14 27 15 28 16 29 16 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8875 1.9182 1.4719 1.4746 1.263 1.4784 1.4843 1.3785 1.5435 1.1082 1.1024 1.5403 1.1021 1.1081 1.1113 1.1021 1.1021 1.1111 1.5088 1.1023 1.1015 1.4192 1.4203 1.4128 1.0973 1.412 1.0959 1.4144 1.096 1.4151 1.096 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 7 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 1 1 3 1 1 1 11 11 25 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 8 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 3 4 4 11 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">97.3533 110.1375 113.9302 126.3806 119.6852 109.4765 108.9117 110.4946 109.4797 110.1861 108.2631 109.5712 108.3359 108.8107 111.4188 109.6509 109.0035 111.1479 109.9392 105.5307 109.717 110.802 109.6272 111.0191 105.4732 109.8403 110.9263 109.9185 109.5732 121.5148 114.5063 123.9779 113.4486 103.8865 103.4082 112.1647 112.8909 110.3624 120.9395 120.1132 118.9442 120.6349 119.5334 119.8317 120.4306 118.9294 120.6392 120.067 119.9203 120.0123 120.2667 119.7836 119.9492 119.6562 120.1193 120.2242</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">10 10 9 9 9 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 25 25 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">9 9 10 10 10 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 4 11 25 26 5 21 22 6 23 24 7 17 18 7 17 18 8 19 20 8 19 20 1 3 1 3 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 12 13 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">4.0156 -176.3283 94.0033 -28.0592 -143.3626 59.3011 -62.3761 179.4809 -59.2823 -179.5064 62.4966 53.9104 -65.7634 175.4398 -126.8224 113.5038 -5.293 -54.0195 -175.7637 65.8581 126.6596 4.9154 -113.4629 0.4679 -179.8856 179.6969 -0.6566 -55.7035 66.1032 -172.7084 63.6208 -174.5725 -53.3842 -177.4186 -55.6119 65.5765 55.6251 172.5562 -66.1081 175.5 -67.5689 53.7668 -63.7369 53.1942 174.5299 92.4286 -88.2147 -150.2375 29.1191 -24.7978 154.5588 179.5797 -0.4565 0.2157 -179.8206 -179.6015 0.7252 -0.2321 -179.9054 -0.0639 -179.8491 179.9724 0.1873 0.0973 179.8367 179.7649 -0.4957 -0.0742 -179.8968 179.7107 -0.1119 0.0576 179.88 -179.6814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0974"
                                 y3="-0.1871"
                                 z3="-0.2145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.1250"
                                 y3="-0.9728"
                                 z3="0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.2159" y3="1.9924" z3="0.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.5755"
                                 y3="0.2150"
                                 z3="-0.2578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.8087"
                                 y3="-1.1723"
                                 z3="-0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.7903"
                                 y3="1.0326"
                                 z3="-0.2299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.9546"
                                 y3="-1.7879"
                                 z3="0.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="4.8890" y3="0.3281" z3="0.5533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.3398" y3="0.8236" z3="0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4065"
                                 y3="0.9785"
                                 z3="0.2209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7736"
                                 y3="0.3606"
                                 z3="0.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.3252"
                                 y3="-0.2716"
                                 z3="1.2244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4679"
                                 y3="0.4296"
                                 z3="-1.0831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.5933"
                                 y3="-0.8448"
                                 z3="1.1286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.7360"
                                 y3="-0.1433"
                                 z3="-1.1789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.2987"
                                 y3="-0.7806"
                                 z3="-0.0730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.0711"
                                 y3="-1.1227"
                                 z3="-1.7531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.9225"
                                 y3="-1.7997"
                                 z3="-0.5895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.5959"
                                 y3="2.0216"
                                 z3="0.1952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.0974"
                                 y3="1.1677"
                                 z3="-1.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.6856"
                                 y3="-1.9115"
                                 z3="1.1607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.2003"
                                 y3="-2.7762"
                                 z3="-0.2957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.8225"
                                 y3="0.8953"
                                 z3="0.4850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.6285"
                                 y3="0.2357"
                                 z3="1.6144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.3486"
                                 y3="1.8544"
                                 z3="-0.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2447"
                                 y3="1.3442"
                                 z3="1.2419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.7846"
                                 y3="-0.3285"
                                 z3="2.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0391"
                                 y3="0.9226"
                                 z3="-1.9512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.0313"
                                 y3="-1.3414"
                                 z3="1.9894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.2853"
                                 y3="-0.0938"
                                 z3="-2.1146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.2860"
                                 y3="-1.2270"
                                 z3="-0.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">0.74102 1.22739 0.97707 1.00828 1.07683 0.82426 1.78975 1.79936 1.80877 0.21168 0.21038 0.20916 0.59598 0.71663 0.83351 0.30062 0.58793 0.87635 1.13230 0.85947 0.94273 0.88158 1.12857 1.01066 1.30880 0.33541 0.17727 0.44742 1.13245 0.85925 0.96845 0.84807 1.28474 1.05686 1.06599 0.41223 0.21965 0.37551 1.15916 0.83116 0.81609 0.67643 0.94207 0.96126 1.18403 0.07216 0.08667 0.39727 1.17425 0.81422 0.73615 0.60714 0.94396 0.79555 0.92837 0.13031 0.07756 0.16814 1.17424 0.81421 0.73525 0.60555 0.80853 0.91348 0.94977 0.05186 0.14212 0.18065 1.17433 0.81418 0.74741 0.58035 0.78162 0.88654 0.95441 0.06284 0.13207 0.16796 1.17433 0.81418 0.74760 0.58349 0.94362 0.76417 0.91497 0.16243 0.05746 0.14814 1.17444 0.81427 0.79117 0.34688 0.88260 0.87087 0.79177 0.11757 0.08431 0.19002 1.17420 0.81409 0.71626 0.86801 0.84586 0.89150 0.97041 0.05387 0.15881 0.33872 1.17434 0.81396 0.75515 0.35303 0.87480 0.81469 0.92272 -0.11940 0.09427 -0.17734 1.17436 0.81402 0.75452 0.52709 0.90527 0.80281 0.92721 0.10493 0.19084 0.19081 1.17436 0.81402 0.75454 0.52731 0.90311 0.81021 0.92197 0.08589 0.23512 0.16492 1.17438 0.81411 0.75697 0.50111 0.89850 0.80195 0.92401 0.04169 0.21509 0.09947 1.17438 0.81411 0.75698 0.50122 0.90095 0.79666 0.92678 0.06261 0.17148 0.12205 1.17438 0.81414 0.75645 0.51398 0.91497 0.80312 0.90642 0.16576 0.20194 -0.00949 0.51584 0.24861 0.51476 0.24078 0.50892 0.22840 0.51640 0.25271 0.51834 0.28229 0.51854 0.25275 0.51859 0.25380 0.51851 0.28037 0.51001 0.19606 0.51004 0.19659 0.51998 0.23310 0.51990 0.23283 0.52062 0.24618 0.52054 0.24615 0.52031 0.24469</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5275 -1.3640 -0.0957</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4656</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.8325 -104.9409 -96.1074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1498 1.6461 -3.1639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4611 -5.6473 3.1862 4.1498 1.6461 -3.1639</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-112.3990 -14.5803 5.7515 7.3353 17.3592 4.3937 -15.9180 1.5339 -2.7796 8.6087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7499.1843 -693.4684 -388.9128 463.6342 124.2959 -59.0182 -0.6181 -4.7200 -9.1915 -1324.8791 -1207.5709 -181.4986 -32.4920 -18.6870 3.2154</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="0.081562"
                                 y3="-0.754992"
                                 z3="1.385325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.017427"
                                 y3="-0.609725"
                                 z3="-0.488074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.636104"
                                 y3="1.609707"
                                 z3="0.062314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.199336"
                                 y3="-0.091933"
                                 z3="-0.25677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.721551"
                                 y3="-1.458705"
                                 z3="-0.044549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.040207"
                                 y3="0.741618"
                                 z3="-1.151915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.182546"
                                 y3="-1.380814"
                                 z3="0.447346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.489135"
                                 y3="0.759665"
                                 z3="-0.629594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.041415"
                                 y3="0.432826"
                                 z3="0.276132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.418385"
                                 y3="0.389692"
                                 z3="1.730925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.573723"
                                 y3="0.167002"
                                 z3="0.786504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.619202"
                                 y3="-0.735574"
                                 z3="1.112658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.635069"
                                 y3="0.874333"
                                 z3="-0.44361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.702543"
                                 y3="-0.932581"
                                 z3="0.227424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.717492"
                                 y3="0.677341"
                                 z3="-1.328639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.754433"
                                 y3="-0.226703"
                                 z3="-0.997111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.683826"
                                 y3="-2.010718"
                                 z3="-1.004698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.101388"
                                 y3="-1.99922"
                                 z3="0.689304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.611499"
                                 y3="1.756384"
                                 z3="-1.184585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.016841"
                                 y3="0.307071"
                                 z3="-2.170958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.214271"
                                 y3="-0.915124"
                                 z3="1.455908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.635681"
                                 y3="-2.384637"
                                 z3="0.488664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.159707"
                                 y3="1.260896"
                                 z3="-1.346307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.532125"
                                 y3="1.283488"
                                 z3="0.349332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.000824"
                                 y3="1.40617"
                                 z3="1.644776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.673028"
                                 y3="0.167525"
                                 z3="2.779305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.583071"
                                 y3="-1.284889"
                                 z3="2.061865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.826809"
                                 y3="1.570086"
                                 z3="-0.695943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.504912"
                                 y3="-1.63064"
                                 z3="0.492216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.755501"
                                 y3="1.230747"
                                 z3="-2.273885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.59523"
                                 y3="-0.377598"
                                 z3="-1.683659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,14.1/rA:31SOO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s3s4;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.281430 0.000000 2.765805 4.942145 0.000000 2.760632 2.874587 2.332614 0.000000 3.083715 2.487676 3.711558 1.478449 0.000000 4.175047 2.485198 2.829778 1.484304 2.483792 0.000000 4.253179 1.471943 4.654967 2.467816 1.543546 2.892627 0.000000 5.077479 1.474567 4.005891 2.471315 2.896169 1.540304 2.415667 0.000000 1.887470 4.180861 1.262950 1.378454 2.550213 2.475851 3.631158 3.579656 0.000000 1.918223 6.880586 2.914381 4.155814 4.869081 5.321058 6.012710 6.372419 2.858128 0.000000 2.873882 7.736499 3.592887 4.892602 5.601205 5.966897 6.939591 7.227762 3.660651 1.508750 0.000000 3.710846 8.784620 4.971035 6.012070 6.485923 7.187359 7.856605 8.427118 4.877119 2.547955 1.419171 0.000000 3.657839 7.795197 3.390767 4.933563 5.856253 5.720845 7.235977 7.127554 3.772200 2.538463 1.420303 2.445872 0.000000 4.925438 9.751616 5.915373 6.969725 7.447681 8.040877 8.899106 9.385368 5.904216 3.846377 2.460392 1.412827 2.826602 0.000000 4.883645 8.869154 4.664531 6.062139 6.904553 6.760315 8.354682 8.236757 5.028148 3.837912 2.458147 2.822397 1.411992 2.446121 0.000000 5.416820 9.792603 5.792467 6.994367 7.636462 7.856082 9.126227 9.303308 5.970593 4.353314 2.844606 2.449251 2.451602 1.414370 1.415081 0.000000 3.749778 2.770447 4.294084 2.115623 1.108164 2.779215 2.179764 3.327892 3.210755 5.483952 5.965961 6.770329 6.076922 7.565643 6.950357 7.649213 0.000000 2.472297 3.438052 3.945191 2.131289 1.102406 3.432734 2.184533 3.879726 2.684978 4.379575 5.153507 5.873771 5.654629 6.902503 6.715314 7.279293 1.791370 0.000000 4.394546 3.445590 2.340611 2.108790 3.413004 1.102093 3.869548 2.197039 2.520052 5.158295 5.770429 7.092871 5.371548 7.919566 6.421932 7.630513 3.772088 4.228030 0.000000 4.731912 2.770371 3.514580 2.119348 2.779708 1.108073 3.326160 2.179058 3.147439 5.907854 6.326184 7.477052 5.937137 8.177889 6.796899 7.877533 2.615952 3.786572 1.799373 0.000000 4.136413 2.125417 4.595667 2.769634 2.185192 3.305142 1.111337 2.688827 3.643605 5.788350 6.906226 7.843045 7.329651 9.001059 8.555847 9.323566 3.097930 2.495440 4.083876 4.010207 0.000000 4.919324 2.061568 5.668613 3.427527 2.192158 3.874339 1.102134 3.340451 4.571872 6.774350 7.653435 8.441082 8.022083 9.454054 9.080407 9.748766 2.485896 2.571272 4.903583 4.115765 1.809037 0.000000 6.108452 2.063015 4.750670 3.432352 3.877552 2.190825 3.339262 1.102078 4.503147 7.314345 8.096383 9.332826 7.856387 10.225065 8.896376 10.031204 4.117055 4.911760 2.600966 2.486304 3.671692 4.114807 0.000000 5.003618 2.126270 3.920176 2.775076 3.309523 2.184761 2.688925 1.111097 3.593611 6.173834 7.206298 8.432283 7.222522 9.497627 8.440330 9.504407 4.012655 4.098809 2.503066 3.098603 2.481821 3.672230 1.808193 0.000000 2.430945 6.695688 2.285857 4.012631 4.991734 4.959137 6.005701 5.977490 2.644112 1.102273 2.178572 3.424342 2.704618 4.602322 4.093003 4.871901 5.680799 4.704608 4.601827 5.648847 5.711506 6.890356 6.849805 5.683903 0.000000 2.423386 7.486125 3.846299 4.927501 5.470932 6.164305 6.490233 7.067070 3.701953 1.101500 2.186894 2.716780 3.436899 4.110997 4.616812 4.889969 6.168111 4.827951 6.049303 6.820516 6.130563 7.180555 8.056202 6.756778 1.809214 0.000000 3.764044 8.995922 5.493480 6.343141 6.649470 7.635635 7.932255 8.751267 5.246452 2.756739 2.180210 1.097290 3.440690 2.177731 3.919686 3.442264 7.014601 5.891288 7.626367 8.000623 7.829588 8.439922 9.722799 8.682496 3.752834 2.504494 0.000000 3.657806 7.185983 2.577298 4.377787 5.503224 4.958036 6.791706 6.368072 3.234965 2.729437 2.173516 3.435081 1.095914 3.922473 2.184486 3.448208 5.767436 5.485398 4.469011 5.218412 6.877600 7.668566 7.023530 6.450642 2.487586 3.750756 4.340604 0.000000 5.724779 10.617103 6.956777 7.892024 8.245749 9.019415 9.690783 10.336973 6.867240 4.723965 3.451086 2.177612 3.922584 1.095992 3.440519 2.179990 8.333105 7.617776 8.953197 9.136055 9.793018 10.168586 11.201574 10.452496 5.553145 4.811186 2.505357 5.018447 0.000000 5.661805 9.140062 4.988750 6.424821 7.359029 6.905050 8.788512 8.420192 5.490871 4.712535 3.448787 3.918376 2.175387 3.439974 1.095989 2.179949 7.320032 7.315486 6.480861 6.835817 9.057229 9.545397 8.963384 8.693031 4.793216 5.567931 5.015664 2.514936 4.347332 0.000000 6.464291 10.682313 6.769588 7.929242 8.545427 8.723886 10.057461 10.202884 6.967254 5.449234 3.940533 3.442706 3.444940 2.181086 2.182851 1.095928 8.465863 8.215750 8.494313 8.652976 10.313687 10.649823 10.884261 10.462102 5.947174 5.966480 4.347518 4.355463 2.512510 2.513910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2474141 0.1998615 0.1889423</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= 184 185 185 185 186 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 42575 LenC2= 7461 LenP2D= 23883.</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= 198 RedAO= T EigKep= 1.10D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31.</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">-1068.26297326765</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.07499963077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.187973636884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.45299756100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.377997930234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.49206375988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039066198872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.55680030628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064736546404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56376900382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006968697539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56442428651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000655282692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56448366487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059378355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56449006487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006400007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453511864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045053764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453464334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000475296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453549590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000852561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453559014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453565814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453566041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453566060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.56453566062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1068.56453566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.065304170458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.833109952824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.537566669934e+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=198153747.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138996 IEndB=      138996 NGot=  4160749568 MDV=  3966536022</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3966536022 LenY=  3966496377</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=  19701 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">-2.07537003e-01 -5.36635079e-01 -3.76639377e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006857859 -0.054710586 -0.015941019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029138299 -0.012652658 -0.010520547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002315328 0.052164520 0.014752976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019477688 0.003116542 0.012588392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005579636 0.005149822 -0.003291801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135865 0.005900804 -0.000925991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007138647 -0.008214026 -0.001175506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834024 0.012875652 0.002408807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031875472 -0.024807854 -0.008406247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018471633 0.029456964 0.010303535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027820698 0.006929119 0.000438916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004390525 -0.006650586 0.012854016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005837762 0.001514295 -0.013741093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004837920 -0.005468200 0.010148489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006289355 0.000850836 -0.010961516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012056936 -0.005641357 -0.001038373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004009537 -0.005490776 -0.008456107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009228747 -0.000977564 0.001730573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006264920 0.003481186 0.002203210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007916067 0.002841682 -0.006963993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006617941 -0.000617238 0.009522287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550454 -0.003929359 -0.003540923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005818432 0.000813485 -0.002259984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005462096 0.001872022 0.009826212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003946693 0.002669815 -0.002784838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004214539 0.000886485 0.003349696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004989687 0.000683088 0.004518769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004458464 0.003224746 -0.003905035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002888108 -0.002937099 0.005310229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003500046 0.000397811 -0.005602659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006123739 -0.002731572 -0.000440474</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054710586</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012314628</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">-1068.58606905824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58608977177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020713525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58608977837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58608987440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58608988994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58608989121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58608989145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58608989145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1068.58608989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.064182755606e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.842046986669e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.542837141681e+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=198153747.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138996 IEndB=      138996 NGot=  4160749568 MDV=  3966536022</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3966536022 LenY=  3966496377</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=  19701 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="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-88.089752 -18.774426 -18.752854 -14.050065 -10.022784 -9.957234 -9.955441 -9.951309 -9.944813 -9.929526 -9.915644 -9.905050 -9.904546 -9.904418 -9.903262 -9.899047 -7.690760 -5.713742 -5.709042 -5.700590 -0.966806 -0.947433 -0.870794 -0.777113 -0.728087 -0.719426 -0.684547 -0.671107 -0.659937 -0.614427 -0.595228 -0.563218 -0.543566 -0.522051 -0.503704 -0.458851 -0.448332 -0.440411 -0.437092 -0.433094 -0.418037 -0.407738 -0.404627 -0.388532 -0.376056 -0.372490 -0.370977 -0.366212 -0.349506 -0.348610 -0.342558 -0.335165 -0.320808 -0.304875 -0.300684 -0.291662 -0.275269 -0.235487 -0.225000 -0.223043 -0.220725 -0.212058 -0.201686 -0.050019 -0.035893 -0.023975 0.001835 0.015944 0.042700 0.077469 0.089082 0.095911 0.099710 0.100921 0.109486 0.117399 0.130672 0.135168 0.137886 0.140055 0.141387 0.154023 0.157738 0.164414 0.167876 0.169132 0.177299 0.185252 0.190354 0.192559 0.203243 0.218007 0.223307 0.231458 0.247025 0.262318 0.270360 0.278201 0.278761 0.285609 0.289408 0.299412 0.306103 0.318653 0.327770 0.332905 0.336813 0.342814 0.352984 0.358375 0.362467 0.367391 0.372946 0.380575 0.385743 0.396733 0.400327 0.408220 0.415906 0.420446 0.441601 0.444049 0.451691 0.464804 0.480761 0.483452 0.489316 0.513233 0.538033 0.557071 0.579153 0.609742 0.615103 0.626124 0.637145 0.643004 0.661415 0.666032 0.686118 0.704451 0.720032 0.750020 0.772740 0.785183 0.822763 0.848723 0.863892 0.874221 0.895822 0.915585 0.920177 0.927150 0.938176 0.959497 0.973214 0.995340 1.002018 1.016199 1.040531 1.053327 1.067420 1.091833 1.108794 1.122309 1.130584 1.137024 1.145476 1.160996 1.181436 1.231257 1.270012 1.296507 1.336368 1.392778 1.466308 1.492785 1.665601 1.678472 5.147976 5.150670 5.276211 7.420093 22.300817 22.368632 22.449332 22.525554 22.531104 22.555559 22.580029 22.611432 22.628644 22.660649 22.675857 22.778836 31.478735 41.504593 41.538702 191.668744</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">121.096104 29.118313 29.117483 22.046573 15.958940 15.958706 15.958705 15.957414 15.957298 15.956256 15.956115 15.956062 15.955630 15.955898 15.955995 15.954842 18.392707 17.453081 17.460389 17.472353 2.434312 2.434647 2.156004 1.492370 1.651325 1.592970 1.791628 1.606472 1.838761 1.565485 1.749646 1.653197 1.430781 1.459681 1.346873 1.094313 1.407194 1.305747 1.228581 1.646231 1.238372 1.377040 1.445156 1.521040 1.628340 1.254105 1.290943 1.531004 1.331478 1.477438 1.426666 1.201049 1.400617 1.418099 1.488320 1.487439 2.061772 2.145215 2.145720 1.366869 1.449630 1.939092 1.940892 1.643403 1.383551 2.187400 2.214953 2.094674 2.072871 1.153829 1.587359 1.463480 1.255959 1.339395 1.574849 1.443692 1.220216 1.201405 1.288810 1.242672 1.548578 1.303636 1.256385 1.316772 1.468843 1.476160 1.526420 1.443667 1.519107 1.170501 1.558359 0.999854 1.035391 1.165048 1.435303 1.369101 1.264367 1.439528 1.791165 1.422911 1.518073 1.521151 2.034055 1.444807 1.551140 1.549580 1.760248 1.690393 2.022797 1.858315 2.019416 1.952205 1.815644 1.857113 1.890331 1.807409 2.433972 1.739494 2.114972 1.767400 1.823877 1.959616 2.103953 2.233335 2.415332 2.142286 1.754446 2.217467 2.154561 2.324088 2.541077 2.218012 1.999223 3.041096 2.580675 2.572258 2.400665 2.015909 2.498778 2.477184 2.871879 2.418590 2.707817 2.531431 2.745567 2.848471 2.825385 2.796333 2.903026 2.957698 2.879815 2.951427 2.797726 2.978078 2.858607 2.974790 2.973101 2.960965 2.978323 3.003619 2.812535 2.659190 2.646981 2.716602 2.718541 2.756312 2.728468 2.709574 2.631741 2.684962 2.755906 2.673071 2.827240 3.867438 2.858580 2.935901 5.142792 5.204093 13.880704 13.839112 13.875571 29.749588 57.409150 57.397740 57.405247 57.411639 57.410951 57.406404 57.375248 57.399968 57.389173 57.385076 57.395267 57.380953 80.072678 105.847566 105.845428 495.216749</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.064182755606D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4039.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-18T18:26:52.000+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">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">0.74108 1.22730 0.97836 1.00768 1.07855 0.85766 1.79366 1.79781 1.80302 0.21201 0.21133 0.21046 0.63265 0.68596 0.75354 0.52670 0.62668 0.75952 1.13243 0.85934 0.95094 0.90129 1.18871 0.99383 1.21653 0.41257 0.20084 0.38821 1.13252 0.85920 0.97012 0.86830 1.20083 1.03804 1.14074 0.40711 0.23858 0.40625 1.15918 0.83114 0.81969 0.67388 1.00912 0.97606 1.09640 0.16458 0.10039 0.27894 1.17429 0.81423 0.73522 0.62312 0.89439 0.79093 0.96095 0.07571 0.08512 0.21018 1.17429 0.81422 0.73507 0.62136 0.85483 0.92032 0.87080 0.05746 0.17608 0.14523 1.17441 0.81419 0.74636 0.59877 0.83416 0.90242 0.85031 0.07486 0.16402 0.12730 1.17441 0.81419 0.74649 0.60232 0.88416 0.74271 0.95994 0.10374 0.07130 0.19565 1.17458 0.81430 0.78542 0.38119 0.82921 0.84850 0.79799 0.11107 0.08909 0.17062 1.17434 0.81410 0.71553 0.89528 0.82297 0.89730 0.92340 0.11971 0.23916 0.25571 1.17442 0.81405 0.75863 0.35593 0.85902 0.83776 0.88109 -0.09021 0.00317 -0.13848 1.17441 0.81407 0.75364 0.54664 0.87693 0.83014 0.90011 0.08791 0.18806 0.21951 1.17441 0.81404 0.75486 0.56135 0.89452 0.83695 0.87549 0.14846 0.22854 0.08046 1.17442 0.81417 0.75620 0.51719 0.88698 0.83528 0.88098 0.13963 0.19098 0.02520 1.17442 0.81415 0.75626 0.51844 0.87282 0.83017 0.89978 0.02447 0.16036 0.17103 1.17443 0.81418 0.75613 0.52989 0.88734 0.82429 0.88838 0.14477 0.12611 0.09314 0.51055 0.25226 0.50930 0.24761 0.50509 0.23405 0.51108 0.25596 0.51169 0.28699 0.51465 0.25975 0.51457 0.25930 0.51189 0.28570 0.50097 0.18659 0.51006 0.21999 0.51619 0.25333 0.51190 0.21620 0.51622 0.25902 0.51605 0.25854 0.51603 0.25635</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.096043 -0.244680 -0.261673 -0.109371 -0.364152 -0.369664 -0.286816 -0.294905 -0.001964 -0.857508 0.544627 -0.391425 -0.369071 -0.221027 -0.221896 -0.238656 0.237194 0.243090 0.260863 0.232967 0.201320 0.225604 0.226135 0.202409 0.312440 0.269948 0.230478 0.271904 0.224759 0.225406 0.227623</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.85010024e-01 -3.99930268e-01 -1.25440294e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4702 -1.0165 -0.0319</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1205</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5142 1.3109 -4.1871</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7394 -2.4347 3.1741 4.5142 1.3109 -4.1871</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-106.3369 14.1803 -44.8472 13.0617 7.5742 -13.7581 -15.3319 14.5551 -14.5465 -1.7914</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6700.3912 -625.1261 -682.7455 360.7364 276.8190 27.7619 91.0096 83.3787 87.9361 -1087.3656 -1100.9107 -214.9750 -65.4271 27.0461 28.7733</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">-1068.5860899</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.007E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.46E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5497481,-1.8101394,2.3598875,3.356181,0.9746262,-3.1129898</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.18501 -0.3999303 -0.012544</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="0.08156163"
                        y3="-0.75499185"
                        z3="1.38532535">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000035508 -0.000004349 0.000001517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000057328 0.000012217 -0.000031794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030568 0.000090508 -0.000021021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005647 0.000029230 0.000036519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015334 0.000013593 -0.000019157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005536 0.000001990 -0.000027419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000035474 -0.000065404 0.000057653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000309 0.000034827 0.000008605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000072523 -0.000094356 -0.000034607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019377 -0.000004475 0.000017814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018142 -0.000016622 0.000016039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005558 0.000016200 -0.000007987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025846 0.000006348 -0.000058598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020849 -0.000003040 -0.000014467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000027440 0.000002667 0.000019631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005779 -0.000013284 0.000012703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000876 -0.000012596 0.000005582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000370 -0.000005420 0.000010676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004912 0.000003282 0.000013485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004441 -0.000002109 0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012394 0.000011770 -0.000008214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010924 -0.000000310 -0.000012365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002579 -0.000012258 -0.000006695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001348 -0.000001008 0.000008449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008439 -0.000005623 0.000027776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000025877 0.000007748 -0.000000366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000577 -0.000001181 0.000007251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008192 0.000003584 0.000007671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000692 -0.000001858 0.000003295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000891 0.000005097 -0.000006631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000070 0.000004831 -0.000006677</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.01742733"
                        y3="-0.60972463"
                        z3="-0.48807434"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.6361038"
                        y3="1.60970672"
                        z3="0.06231428"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.1993357"
                        y3="-0.09193298"
                        z3="-0.25676962"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72155125"
                        y3="-1.45870516"
                        z3="-0.04454911"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.04020749"
                        y3="0.74161843"
                        z3="-1.15191481"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.18254584"
                        y3="-1.38081375"
                        z3="0.44734641"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.48913532"
                        y3="0.75966505"
                        z3="-0.62959439"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04141518"
                        y3="0.43282628"
                        z3="0.2761317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.41838462"
                        y3="0.389692"
                        z3="1.73092452"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.57372273"
                        y3="0.16700211"
                        z3="0.78650396"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6192019"
                        y3="-0.73557427"
                        z3="1.11265841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.63506868"
                        y3="0.87433311"
                        z3="-0.44360974"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.70254347"
                        y3="-0.93258086"
                        z3="0.22742376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.71749152"
                        y3="0.6773413"
                        z3="-1.32863949"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.75443302"
                        y3="-0.22670331"
                        z3="-0.99711148"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.68382609"
                        y3="-2.01071781"
                        z3="-1.00469777"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.10138838"
                        y3="-1.99922026"
                        z3="0.68930367"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.61149892"
                        y3="1.7563842"
                        z3="-1.18458506"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.01684097"
                        y3="0.30707091"
                        z3="-2.17095805"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.21427128"
                        y3="-0.91512443"
                        z3="1.45590827"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.63568068"
                        y3="-2.38463681"
                        z3="0.48866367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.15970703"
                        y3="1.26089637"
                        z3="-1.34630685"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.53212474"
                        y3="1.28348793"
                        z3="0.34933233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.00082417"
                        y3="1.40617028"
                        z3="1.64477569"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.67302767"
                        y3="0.16752524"
                        z3="2.77930465"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.58307103"
                        y3="-1.28488869"
                        z3="2.06186477"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.82680913"
                        y3="1.57008614"
                        z3="-0.6959427"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.50491225"
                        y3="-1.63064049"
                        z3="0.49221619"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.75550123"
                        y3="1.23074727"
                        z3="-2.27388483"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.59523019"
                        y3="-0.37759806"
                        z3="-1.68365938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,14.1/rA:31SOO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s3s4;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000091905</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jun-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15NO2S)]</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="0.08156"
                        y3="-0.75499"
                        z3="1.38533"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.01743"
                        y3="-0.60973"
                        z3="-0.48807"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.6361"
                        y3="1.60971"
                        z3="0.06231"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.19934"
                        y3="-0.09193"
                        z3="-0.25677"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72155"
                        y3="-1.45871"
                        z3="-0.04455"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.04021"
                        y3="0.74162"
                        z3="-1.15192"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.18255"
                        y3="-1.38081"
                        z3="0.44735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.48914"
                        y3="0.75967"
                        z3="-0.62959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04141"
                        y3="0.43283"
                        z3="0.27613"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.41839"
                        y3="0.38969"
                        z3="1.73093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.57372"
                        y3="0.1670"
                        z3="0.7865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6192"
                        y3="-0.73557"
                        z3="1.11266"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.63507"
                        y3="0.87433"
                        z3="-0.44361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.70254"
                        y3="-0.93258"
                        z3="0.22742"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.71749"
                        y3="0.67734"
                        z3="-1.32864"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.75443"
                        y3="-0.2267"
                        z3="-0.99711"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.68383"
                        y3="-2.01072"
                        z3="-1.0047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.10139"
                        y3="-1.99922"
                        z3="0.6893"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6115"
                        y3="1.75638"
                        z3="-1.18458"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.01684"
                        y3="0.30707"
                        z3="-2.17096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.21427"
                        y3="-0.91512"
                        z3="1.45591"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.63568"
                        y3="-2.38464"
                        z3="0.48866"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.15971"
                        y3="1.2609"
                        z3="-1.34631"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.53213"
                        y3="1.28349"
                        z3="0.34933"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.00082"
                        y3="1.40617"
                        z3="1.64478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.67303"
                        y3="0.16753"
                        z3="2.77931"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.58307"
                        y3="-1.28489"
                        z3="2.06187"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.82681"
                        y3="1.57009"
                        z3="-0.69594"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.50491"
                        y3="-1.63064"
                        z3="0.49222"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.7555"
                        y3="1.23075"
                        z3="-2.27388"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.59523"
                        y3="-0.3776"
                        z3="-1.68366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</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/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,14.1/rA:31SOO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s3s4;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;/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-16740.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=000091905-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000091905</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">31.9720718 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 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="31">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000152 0.000047 0.024591 0.010795</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">-2.569992e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1166.4410314099</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="0.081562"
                                 y3="-0.754992"
                                 z3="1.385325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.017427"
                                 y3="-0.609725"
                                 z3="-0.488074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.636104"
                                 y3="1.609707"
                                 z3="0.062314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.199336"
                                 y3="-0.091933"
                                 z3="-0.25677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.721551"
                                 y3="-1.458705"
                                 z3="-0.044549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.040207"
                                 y3="0.741618"
                                 z3="-1.151915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.182546"
                                 y3="-1.380814"
                                 z3="0.447346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.489135"
                                 y3="0.759665"
                                 z3="-0.629594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.041415"
                                 y3="0.432826"
                                 z3="0.276132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.418385"
                                 y3="0.389692"
                                 z3="1.730925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.573723"
                                 y3="0.167002"
                                 z3="0.786504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.619202"
                                 y3="-0.735574"
                                 z3="1.112658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.635069"
                                 y3="0.874333"
                                 z3="-0.44361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.702543"
                                 y3="-0.932581"
                                 z3="0.227424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.717492"
                                 y3="0.677341"
                                 z3="-1.328639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.754433"
                                 y3="-0.226703"
                                 z3="-0.997111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.683826"
                                 y3="-2.010718"
                                 z3="-1.004698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.101388"
                                 y3="-1.99922"
                                 z3="0.689304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.611499"
                                 y3="1.756384"
                                 z3="-1.184585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.016841"
                                 y3="0.307071"
                                 z3="-2.170958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.214271"
                                 y3="-0.915124"
                                 z3="1.455908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.635681"
                                 y3="-2.384637"
                                 z3="0.488664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.159707"
                                 y3="1.260896"
                                 z3="-1.346307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.532125"
                                 y3="1.283488"
                                 z3="0.349332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.000824"
                                 y3="1.40617"
                                 z3="1.644776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.673028"
                                 y3="0.167525"
                                 z3="2.779305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.583071"
                                 y3="-1.284889"
                                 z3="2.061865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.826809"
                                 y3="1.570086"
                                 z3="-0.695943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.504912"
                                 y3="-1.63064"
                                 z3="0.492216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.755501"
                                 y3="1.230747"
                                 z3="-2.273885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.59523"
                                 y3="-0.377598"
                                 z3="-1.683659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,14.1/rA:31SOO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s3s4;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.281429 0.000000 2.765805 4.942145 0.000000 2.760632 2.874586 2.332614 0.000000 3.083714 2.487675 3.711558 1.478449 0.000000 4.175046 2.485199 2.829778 1.484303 2.483792 0.000000 4.253179 1.471943 4.654967 2.467816 1.543546 2.892627 0.000000 5.077478 1.474568 4.005890 2.471315 2.896169 1.540304 2.415667 0.000000 1.887469 4.180861 1.262951 1.378455 2.550212 2.475851 3.631158 3.579656 0.000000 1.918224 6.880586 2.914382 4.155815 4.869081 5.321058 6.012711 6.372419 2.858129 0.000000 2.873882 7.736499 3.592887 4.892603 5.601205 5.966897 6.939592 7.227762 3.660651 1.508750 0.000000 3.710846 8.784620 4.971036 6.012070 6.485923 7.187358 7.856605 8.427118 4.877119 2.547955 1.419171 0.000000 3.657839 7.795197 3.390768 4.933564 5.856253 5.720845 7.235977 7.127554 3.772200 2.538464 1.420303 2.445872 0.000000 4.925437 9.751615 5.915373 6.969725 7.447681 8.040877 8.899106 9.385367 5.904216 3.846377 2.460392 1.412826 2.826601 0.000000 4.883645 8.869154 4.664532 6.062140 6.904553 6.760315 8.354683 8.236757 5.028148 3.837912 2.458146 2.822396 1.411992 2.446121 0.000000 5.416820 9.792603 5.792467 6.994367 7.636461 7.856082 9.126227 9.303308 5.970593 4.353314 2.844606 2.449250 2.451601 1.414370 1.415081 0.000000 3.749778 2.770447 4.294084 2.115623 1.108164 2.779215 2.179764 3.327892 3.210755 5.483953 5.965961 6.770329 6.076922 7.565643 6.950358 7.649213 0.000000 2.472296 3.438052 3.945190 2.131289 1.102406 3.432734 2.184534 3.879726 2.684977 4.379575 5.153506 5.873770 5.654629 6.902502 6.715314 7.279292 1.791371 0.000000 4.394545 3.445590 2.340610 2.108790 3.413003 1.102093 3.869548 2.197039 2.520052 5.158295 5.770429 7.092871 5.371549 7.919565 6.421932 7.630513 3.772088 4.228030 0.000000 4.731912 2.770371 3.514580 2.119348 2.779708 1.108073 3.326160 2.179058 3.147439 5.907855 6.326184 7.477052 5.937138 8.177889 6.796899 7.877533 2.615952 3.786572 1.799373 0.000000 4.136412 2.125416 4.595667 2.769634 2.185192 3.305142 1.111337 2.688826 3.643605 5.788350 6.906226 7.843045 7.329651 9.001058 8.555847 9.323566 3.097930 2.495440 4.083875 4.010207 0.000000 4.919323 2.061567 5.668613 3.427527 2.192159 3.874340 1.102134 3.340451 4.571872 6.774351 7.653436 8.441082 8.022084 9.454054 9.080407 9.748766 2.485897 2.571273 4.903583 4.115765 1.809037 0.000000 6.108451 2.063015 4.750670 3.432351 3.877552 2.190826 3.339261 1.102078 4.503147 7.314345 8.096384 9.332826 7.856388 10.225065 8.896376 10.031204 4.117055 4.911760 2.600966 2.486304 3.671692 4.114807 0.000000 5.003618 2.126270 3.920176 2.775076 3.309523 2.184762 2.688925 1.111096 3.593611 6.173835 7.206298 8.432284 7.222523 9.497627 8.440331 9.504407 4.012655 4.098809 2.503065 3.098602 2.481821 3.672231 1.808193 0.000000 2.430945 6.695687 2.285858 4.012632 4.991734 4.959137 6.005701 5.977489 2.644111 1.102273 2.178573 3.424342 2.704619 4.602322 4.093003 4.871901 5.680799 4.704607 4.601827 5.648847 5.711505 6.890356 6.849805 5.683903 0.000000 2.423387 7.486125 3.846299 4.927502 5.470932 6.164305 6.490234 7.067070 3.701954 1.101500 2.186895 2.716780 3.436900 4.110996 4.616812 4.889968 6.168111 4.827950 6.049303 6.820517 6.130563 7.180555 8.056203 6.756779 1.809214 0.000000 3.764045 8.995921 5.493480 6.343141 6.649470 7.635635 7.932256 8.751266 5.246452 2.756739 2.180210 1.097290 3.440691 2.177731 3.919685 3.442264 7.014602 5.891287 7.626367 8.000623 7.829588 8.439922 9.722799 8.682496 3.752834 2.504494 0.000000 3.657806 7.185983 2.577298 4.377788 5.503223 4.958035 6.791706 6.368071 3.234965 2.729437 2.173517 3.435081 1.095914 3.922473 2.184486 3.448208 5.767436 5.485398 4.469011 5.218412 6.877600 7.668566 7.023530 6.450642 2.487586 3.750757 4.340604 0.000000 5.724779 10.617102 6.956777 7.892024 8.245749 9.019414 9.690783 10.336972 6.867240 4.723965 3.451086 2.177612 3.922583 1.095991 3.440517 2.179989 8.333105 7.617775 8.953196 9.136055 9.793017 10.168586 11.201573 10.452496 5.553145 4.811186 2.505357 5.018447 0.000000 5.661804 9.140061 4.988750 6.424821 7.359028 6.905050 8.788512 8.420192 5.490871 4.712535 3.448787 3.918376 2.175386 3.439974 1.095989 2.179949 7.320032 7.315485 6.480861 6.835817 9.057228 9.545398 8.963383 8.693031 4.793216 5.567932 5.015664 2.514936 4.347331 0.000000 6.464291 10.682312 6.769588 7.929242 8.545427 8.723885 10.057461 10.202884 6.967254 5.449234 3.940533 3.442706 3.444939 2.181086 2.182850 1.095927 8.465863 8.215750 8.494313 8.652976 10.313686 10.649823 10.884261 10.462102 5.947174 5.966479 4.347518 4.355462 2.512509 2.513910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15NO2S</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="-0.11541"
                                 y3="-1.385506"
                                 z3="0.313744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.886574"
                                 y3="0.039034"
                                 z3="-0.60513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.444191"
                                 y3="1.15606"
                                 z3="1.250209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.051927"
                                 y3="0.252203"
                                 z3="-0.177837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.592152"
                                 y3="-0.814571"
                                 z3="-1.047298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.910837"
                                 y3="1.460424"
                                 z3="-0.10281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.030834"
                                 y3="-1.158598"
                                 z3="-0.606419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.337443"
                                 y3="1.054347"
                                 z3="0.312445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.86383"
                                 y3="0.214816"
                                 z3="0.520135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.650016"
                                 y3="-0.868659"
                                 z3="1.342061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.762674"
                                 y3="-0.283864"
                                 z3="0.507595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.802235"
                                 y3="-1.105199"
                                 z3="-0.001096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.789436"
                                 y3="1.108993"
                                 z3="0.231021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.845801"
                                 y3="-0.549341"
                                 z3="-0.774446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.832093"
                                 y3="1.664692"
                                 z3="-0.542146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.863308"
                                 y3="0.838199"
                                 z3="-1.048069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.603118"
                                 y3="-0.453056"
                                 z3="-2.094778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.954324"
                                 y3="-1.71239"
                                 z3="-0.99835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.46388"
                                 y3="2.159018"
                                 z3="0.623003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.936158"
                                 y3="1.943268"
                                 z3="-1.099829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.013665"
                                 y3="-1.61322"
                                 z3="0.407531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.501639"
                                 y3="-1.856928"
                                 z3="-1.317318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.025728"
                                 y3="1.912591"
                                 z3="0.247191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.331551"
                                 y3="0.66007"
                                 z3="1.351216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.249452"
                                 y3="-0.142828"
                                 z3="2.068507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.941319"
                                 y3="-1.800465"
                                 z3="1.852142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.792711"
                                 y3="-2.182103"
                                 z3="0.209219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.985704"
                                 y3="1.742773"
                                 z3="0.622641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.644094"
                                 y3="-1.194124"
                                 z3="-1.159389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.843731"
                                 y3="2.741331"
                                 z3="-0.746856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.673294"
                                 y3="1.270553"
                                 z3="-1.646442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,14.1/rA:31SOO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s3s4;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2474142 0.1998615 0.1889423</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= 8515 NPrTT= 42575 LenC2= 7461 LenP2D= 23883.</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= 198 RedAO= T EigKep= 1.10D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31.</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">-1068.29742280073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.93901668158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.358406119150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.40669818523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.467681503656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.57103605454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164337869304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.57996339388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008927339347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58567401141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005710617523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58603655125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362539844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58613359724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097045990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58615103692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017439679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58615693870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005901782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604454498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000112393721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604499396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000448977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604491992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000074036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604519179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604522352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604522475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604522488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.58604522490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1068.58604522</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">1.064183003185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.842047546647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.542837466826e+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=198154075.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139324 IEndB=      139324 NGot=  4160749568 MDV=  3966535694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3966535694 LenY=  3966496049</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 4160749056 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=198024002.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 3.12D+02 6.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.09D+02 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 4.41D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.52D-04 9.90D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 1.67D-08 9.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 8.84D-13 1.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 3.55D-16 2.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 444 with 96 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 160.41 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">218.052 6.512 153.002 8.269 -0.365 110.183</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">327.729 14.333 323.511 15.028 11.876 204.448</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">PT1210.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-18T18:29:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.08973 -18.77441 -18.75284 -14.05006 -10.02277 -9.95723 -9.95543 -9.95130 -9.94481 -9.92953 -9.91565 -9.90506 -9.90455 -9.90443 -9.90327 -9.89905 -7.69074 -5.71372 -5.70902 -5.70057 -0.96680 -0.94742 -0.87079 -0.77713 -0.72809 -0.71943 -0.68454 -0.67111 -0.65993 -0.61442 -0.59523 -0.56322 -0.54357 -0.52205 -0.50370 -0.45886 -0.44833 -0.44041 -0.43709 -0.43309 -0.41804 -0.40774 -0.40463 -0.38853 -0.37605 -0.37249 -0.37097 -0.36621 -0.34951 -0.34861 -0.34256 -0.33516 -0.32081 -0.30488 -0.30068 -0.29166 -0.27526 -0.23549 -0.22500 -0.22304 -0.22072 -0.21205 -0.20168</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.05002 -0.03589 -0.02397 0.00184 0.01595 0.04271 0.07744 0.08908 0.09591 0.09970 0.10092 0.10949 0.11740 0.13067 0.13517 0.13789 0.14006 0.14139 0.15402 0.15775 0.16442 0.16787 0.16913 0.17730 0.18524 0.19035 0.19256 0.20324 0.21798 0.22328 0.23147 0.24701 0.26231 0.27034 0.27819 0.27878 0.28561 0.28943 0.29941 0.30611 0.31866 0.32778 0.33290 0.33683 0.34282 0.35299 0.35838 0.36247 0.36739 0.37294 0.38056 0.38576 0.39672 0.40031 0.40815 0.41592 0.42044 0.44160 0.44403 0.45170 0.46476 0.48076 0.48345 0.48933 0.51322 0.53802 0.55711 0.57919 0.60973 0.61511 0.62612 0.63714 0.64300 0.66144 0.66603 0.68613 0.70450 0.72002 0.74997 0.77276 0.78518 0.82277 0.84874 0.86390 0.87424 0.89582 0.91559 0.92018 0.92714 0.93818 0.95951 0.97323 0.99534 1.00203 1.01622 1.04050 1.05332 1.06740 1.09183 1.10881 1.12231 1.13059 1.13703 1.14549 1.16098 1.18144 1.23126 1.27000 1.29650 1.33636 1.39275 1.46629 1.49278 1.66560 1.67846 5.14798 5.15069 5.27622 7.42011 22.30081 22.36864 22.44934 22.52555 22.53110 22.55555 22.58003 22.61143 22.62865 22.66064 22.67585 22.77883 31.47874 41.50460 41.53871 191.66877</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.096061 -0.244697 -0.261741 -0.109108 -0.364141 -0.369859 -0.286919 -0.294745 -0.002033 -0.857598 0.544657 -0.391376 -0.369102 -0.220935 -0.221968 -0.238683 0.237180 0.243087 0.260918 0.232986 0.201334 0.225610 0.226119 0.202372 0.312429 0.269971 0.230517 0.271855 0.224720 0.225441 0.227647</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.096061 -0.244697 -0.261741 -0.109108 0.116125 0.124045 0.140025 0.133747 -0.002033 -0.275197 0.544657 -0.160859 -0.097247 0.003785 0.003473 -0.011036</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.92895700e-01 -2.56357557e-01 -3.02051224e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18051754e+02 6.51210720e+00 1.53002189e+02 8.26865250e+00 -3.64655380e-01 1.10182551e+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">-11.6255 -5.0206 -0.9823 -0.0008 0.0020 0.0021 18.8014 27.1984 39.7826</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">18.4300 27.1611 39.7645 50.1737 101.8695 112.8340 137.0394 188.0540 223.1517 276.6515 288.3820 332.6799 346.3299 397.1212 401.1164 403.7709 451.9617 459.9255 479.1679 552.9402 568.7673 611.8475 616.6880 628.5953 651.7334 703.9522 774.7884 790.8657 804.8085 830.1518 841.2165 856.5317 879.8541 918.2180 931.9968 982.1210 989.0914 998.9222 1001.7328 1010.0721 1027.1962 1050.6024 1069.8130 1079.8763 1101.4676 1169.4955 1174.8718 1178.0001 1186.0001 1189.7057 1194.7801 1221.6671 1245.0121 1259.2472 1273.7063 1329.1429 1329.9325 1343.7080 1351.9753 1364.7775 1384.2948 1389.6861 1438.4757 1443.2708 1447.3437 1450.3152 1455.4545 1458.7397 1483.5990 1592.4985 1612.5550 1613.8878 2957.8153 2961.8418 2988.1950 2990.7821 3036.4671 3081.7955 3087.7185 3090.3382 3094.1053 3114.6477 3116.8690 3125.3246 3137.7164 3148.4922 3162.8561</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">237.08235</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1446.78582 9029.96128 9551.81289</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 7.8E-4 0.00184 -7.7E-4 0.99999 -0.00508 -0.00184 0.00508 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05987 0.00959 0.00907</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.24741 0.19986 0.18894</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">656071.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="87">26.52 39.08 57.21 72.19 146.57 162.34 197.17 270.57 321.07 398.04 414.92 478.65 498.29 571.37 577.12 580.94 650.27 661.73 689.41 795.56 818.33 880.31 887.28 904.41 937.70 1012.83 1114.75 1137.88 1157.94 1194.40 1210.32 1232.36 1265.91 1321.11 1340.93 1413.05 1423.08 1437.22 1441.27 1453.27 1477.90 1511.58 1539.22 1553.70 1584.76 1682.64 1690.38 1694.88 1706.39 1711.72 1719.02 1757.70 1791.29 1811.77 1832.58 1912.34 1913.47 1933.29 1945.19 1963.61 1991.69 1999.45 2069.64 2076.54 2082.40 2086.68 2094.07 2098.80 2134.57 2291.25 2320.10 2322.02 4255.63 4261.42 4299.34 4303.06 4368.79 4434.01 4442.53 4446.30 4451.72 4481.28 4484.47 4496.64 4514.47 4529.97 4550.64</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.249884</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.264991</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.265935</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.204774</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1068.336161</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1068.321055</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1068.320110</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1068.381271</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">166.284</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">57.622</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">128.724</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.291</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.189</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">164.507</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">51.661</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">53.243</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.797</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.027</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.271</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.811</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.418</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.220</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.845</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.247</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.933</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.554</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.483</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.247</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.583</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.183</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.476</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.973</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.959</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.462</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.949</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.357</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.790</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.339</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.766</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.836</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.296</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.712</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.133</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.538</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.099</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.007</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.430</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.997</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.646780e-94</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-94.189243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-216.878748</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.561467e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.749325</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">47.777085</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.978557e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.990586</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.793834</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.143484e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.156804</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.781735</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.399884e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.601934</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.201516</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4903 -0.6516 -0.7677</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1200</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.6005 -94.7967 -103.1908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3414 4.4605 -2.2934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0712 4.7327 -3.6615 2.3414 4.4605 -2.2934</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.5247 9.4827 0.3251 15.0182 -0.4649 -5.4888 15.1068 -4.8696 -7.0469 15.4266</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6708.5627 -810.3535 -461.9719 71.2225 325.5778 14.3304 -3.9236 -26.8173 -0.5335 -1032.5098 -1131.5819 -217.4695 7.0434 -6.5668 -7.7394</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="63">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1068.5860452</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.276E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.749E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2498843</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2649906</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C12H15N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1847182 -0.3998549 -0.0125752</array>
                  <array dataType="xsd:double"
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                        id="a28"
                        x3="-1.826809"
                        y3="1.570086"
                        z3="-0.695943"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.504912"
                        y3="-1.63064"
                        z3="0.492216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.755501"
                        y3="1.230747"
                        z3="-2.273885"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.59523"
                        y3="-0.377598"
                        z3="-1.683659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,10,11,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,14.1/rA:31SOO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s3s4;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
