<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.66915"
                        y3="-1.48149"
                        z3="0.05236"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.78205"
                        y3="-1.73756"
                        z3="-1.36774"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.05259"
                        y3="-2.43428"
                        z3="0.86384"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.0282"
                        y3="0.07628"
                        z3="0.29308"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.25591"
                        y3="-1.23149"
                        z3="0.76533"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.73541"
                        y3="1.21976"
                        z3="-0.28761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.91339"
                        y3="0.03098"
                        z3="0.30144"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.23458"
                        y3="1.10655"
                        z3="-0.14223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.46248"
                        y3="0.20777"
                        z3="0.12824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.40939"
                        y3="-0.0096"
                        z3="0.38467"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.92469"
                        y3="2.35544"
                        z3="-0.60645"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12636"
                        y3="-0.34023"
                        z3="-0.98273"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.17564"
                        y3="0.89291"
                        z3="1.12579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51363"
                        y3="-0.21234"
                        z3="-1.07794"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.56223"
                        y3="1.01579"
                        z3="1.01044"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.23225"
                        y3="0.46563"
                        z3="-0.08725"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.91236"
                        y3="-2.10713"
                        z3="0.55998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.18804"
                        y3="-1.21242"
                        z3="1.87955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.38674"
                        y3="2.14586"
                        z3="0.2349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.49136"
                        y3="1.35342"
                        z3="-1.37198"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.75719"
                        y3="-0.49338"
                        z3="1.30673"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.86086"
                        y3="0.99446"
                        z3="0.36101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.82916"
                        y3="-0.57074"
                        z3="-0.46366"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.40605"
                        y3="3.2645"
                        z3="-0.27493"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.97841"
                        y3="2.38395"
                        z3="-1.7049"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.95775"
                        y3="2.42748"
                        z3="-0.23202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.57106"
                        y3="-0.86909"
                        z3="-1.76197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.64873"
                        y3="1.30582"
                        z3="1.98442"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.03671"
                        y3="-0.64501"
                        z3="-1.93048"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.12357"
                        y3="1.53861"
                        z3="1.78378"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.31313"
                        y3="0.56066"
                        z3="-0.16847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" 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="C12H15NO2S"/>
               <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/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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-16865.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=000297879.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297879</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 1 1 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 4 5 6 9 7 17 18 8 19 20 8 10 11 12 13 21 22 23 24 25 26 14 27 15 28 16 29 16 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4474 1.4447 1.7236 1.7574 1.4926 1.4497 1.4971 1.1135 1.1164 1.5105 1.119 1.1195 1.347 1.4989 1.5005 1.4054 1.4047 1.0978 1.1011 1.1003 1.0979 1.1001 1.1012 1.3964 1.0933 1.3968 1.0887 1.3991 1.0898 1.3988 1.0893 1.0881</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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 2 3 3 4 1 1 6 1 1 1 7 7 17 4 4 4 8 8 19 5 5 8 6 6 7 4 4 12 7 7 7 21 21 22 8 8 8 24 24 25 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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="57">3 4 5 4 5 5 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 8 10 10 7 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">118.2535 109.1763 110.6573 108.3894 108.4813 100.3738 115.5348 117.7991 113.106 113.002 110.2192 110.6357 110.3092 108.7558 103.4929 114.388 107.0348 110.9029 109.0467 108.5749 106.5909 123.6474 113.4718 122.8799 126.279 111.3663 122.3247 121.4571 117.7614 120.7787 112.0104 112.5405 110.595 106.856 107.5751 106.9796 112.2405 110.6668 112.3786 107.6446 106.6389 106.9782 119.1742 120.8038 120.0198 119.2259 119.956 120.8099 120.4217 119.5928 119.9855 120.3791 119.6808 119.9391 120.0155 119.9791 120.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 6 6 1 1 17 17 18 18 4 4 19 19 20 20 5 5 10 10 5 5 5 8 8 8 6 6 6 7 7 7 4 4 13 13 4 4 12 12 9 9 27 27 9 9 28 28 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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="77">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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="77">6 9 6 9 6 9 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 12 13 12 13 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 21 22 23 21 22 23 24 25 26 24 25 26 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="77">-59.8803 78.152 170.0461 -51.9215 56.439 -165.5286 67.6925 -56.2376 -170.0908 -161.0519 75.018 -38.8351 -47.515 -171.445 74.7018 -39.5307 -160.4388 83.6679 -179.5055 59.5864 -56.3069 -46.9548 132.4352 92.0482 -88.5617 25.5148 -154.8346 149.3955 -30.954 -97.7486 81.902 8.3826 -173.5847 128.1715 -53.7959 -116.0629 61.9698 -1.8792 -179.711 178.5024 0.6706 -40.9804 -161.4052 79.0085 138.6732 18.2484 -101.3379 42.0798 -78.2014 162.2727 -139.797 99.9219 -19.604 178.5117 -0.9457 -0.8601 179.6825 -178.8085 0.1591 0.5859 179.5535 0.698 -179.273 -179.8403 0.1887 -0.1464 179.5086 -179.1049 0.5501 -0.2701 -179.9758 179.7009 -0.0049 -0.0102 179.6955 -179.6643 0.0414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">176</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= 7837 LenP2D= 25492.</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= 8.91D-04 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 21 out of a maximum of 176</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">0.00106 0.00432 0.00664 0.00763 0.01085 0.01302 0.01456 0.01776 0.02045 0.02056 0.02097 0.02107 0.02108 0.02122 0.02129 0.02199 0.02272 0.02485 0.03745 0.04826 0.05628 0.06379 0.06666 0.06914 0.07007 0.07262 0.07319 0.08299 0.09228 0.09438 0.10419 0.10698 0.11711 0.12690 0.12963 0.15734 0.15858 0.15980 0.15998 0.16001 0.16007 0.16016 0.16038 0.16043 0.16144 0.16350 0.17645 0.19174 0.21406 0.21934 0.22080 0.23511 0.23835 0.24844 0.25185 0.27998 0.28796 0.30799 0.31762 0.31886 0.31935 0.32240 0.32403 0.32512 0.33444 0.33549 0.33654 0.33728 0.33900 0.33960 0.34406 0.34830 0.34835 0.34913 0.34998 0.35085 0.36153 0.38668 0.41835 0.42397 0.45425 0.46124 0.46243 0.47889 0.55292 0.58713 0.92580</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.42776165D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078147 0.00000064</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000061 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">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 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">3.08996 3.07712 3.78798 3.62488 2.81491 2.70437 2.86306 2.08618 2.08381 2.89017 2.09492 2.10902 2.58279 2.87685 2.87208 2.69279 2.69232 2.09273 2.07976 2.09415 2.09470 2.09235 2.07909 2.66485 2.06829 2.66057 2.06602 2.67259 2.07066 2.67599 2.06982 2.06995 2.09733 1.97218 1.92580 1.90536 1.91390 1.57994 1.80920 1.97336 2.04787 1.96057 1.82455 1.77165 1.96589 1.99811 1.92629 2.00793 1.85268 1.95989 1.88682 1.88825 1.86126 2.16948 1.93724 2.17643 2.18608 1.93554 2.16074 2.15829 2.04258 2.08199 1.93338 1.96923 1.93310 1.87158 1.86542 1.88691 1.93346 1.92438 1.98031 1.86300 1.88481 1.87307 2.09516 2.10627 2.08175 2.09675 2.07463 2.11180 2.10233 2.08664 2.09414 2.10209 2.08558 2.09549 2.08758 2.09721 2.09839 -0.71746 1.51838 -3.10005 -0.86422 1.24476 -2.80259 1.06438 -1.07259 -3.07655 -2.87042 1.27580 -0.72816 -0.93996 -3.07692 1.20230 -1.06167 3.13581 1.10831 3.03264 0.94693 -1.08057 -1.97517 1.19406 0.12969 -2.98427 0.44805 -2.68419 2.50289 -0.62935 -1.56066 1.59028 0.39236 -2.79152 2.45906 -0.72482 -1.81480 1.28450 -0.01117 -3.10521 3.11980 0.02576 -0.82635 -2.92478 1.24046 2.32464 0.22621 -1.89174 1.32472 -0.73364 -2.83514 -1.85843 2.36639 0.26490 -3.08615 0.05075 0.02722 -3.11906 3.11153 -0.03335 -0.00369 3.13462 -0.03093 3.12447 3.11529 -0.01250 -0.01638 3.13341 3.12857 -0.00482 0.01082 -3.13038 3.13855 -0.00265 0.01294 -3.12905 -3.13690 0.00430</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">-0.00005 -0.00002 0.00006 -0.00003 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 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="166">0.00004 -0.00012 0.00064 0.00014 -0.00008 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00004 0.00005 -0.00001 0.00012 -0.00009 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00005 -0.00002 0.00005 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00025 -0.00010 -0.00020 0.00010 -0.00005 0.00002 -0.00019 0.00000 -0.00006 0.00001 0.00007 -0.00020 0.00017 0.00002 -0.00006 -0.00013 0.00021 0.00000 -0.00002 -0.00002 0.00020 -0.00010 -0.00010 0.00003 -0.00002 0.00000 -0.00006 0.00004 0.00002 -0.00008 -0.00004 0.00008 0.00000 0.00001 0.00003 0.00011 -0.00008 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00008 0.00006 -0.00003 -0.00007 0.00010 -0.00007 0.00009 -0.00002 0.00000 0.00005 -0.00005 0.00006 -0.00001 -0.00005 0.00016 0.00004 0.00012 0.00000 0.00007 -0.00005 0.00049 0.00077 0.00071 0.00049 0.00077 0.00071 0.00027 0.00054 0.00049 0.00012 0.00024 0.00023 0.00036 0.00048 0.00047 0.00030 0.00046 0.00016 0.00031 -0.00055 -0.00045 -0.00072 -0.00061 -0.00072 -0.00061 -0.00048 -0.00023 -0.00069 -0.00043 -0.00071 -0.00046 0.00080 0.00051 0.00068 0.00040 -0.00080 -0.00072 -0.00079 -0.00070 -0.00061 -0.00069 0.00119 0.00116 0.00127 0.00144 0.00141 0.00152 0.00001 0.00012 -0.00014 -0.00004 0.00004 0.00002 0.00019 0.00017 0.00003 0.00002 -0.00008 -0.00009 -0.00011 -0.00009 -0.00009 -0.00006 0.00005 -0.00011 0.00006 -0.00010 -0.00001 0.00015 -0.00003 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">-0.00004 -0.00005 0.00030 -0.00012 0.00004 0.00004 0.00006 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00017 -0.00006 -0.00007 0.00003 -0.00001 -0.00011 -0.00015 -0.00012 0.00003 -0.00006 0.00010 -0.00002 -0.00004 0.00000 -0.00003 0.00005 -0.00004 -0.00006 0.00007 0.00001 0.00001 0.00011 -0.00012 0.00001 0.00013 -0.00014 0.00010 -0.00013 0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00000 0.00003 0.00004 0.00003 -0.00009 0.00001 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00000 0.00007 -0.00007 0.00005 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00004 0.00008 -0.00025 0.00006 -0.00027 0.00004 -0.00029 0.00021 0.00026 0.00024 0.00011 0.00016 0.00014 0.00004 0.00008 0.00007 -0.00012 -0.00006 -0.00008 0.00024 0.00030 0.00028 0.00033 0.00006 -0.00004 -0.00031 -0.00005 -0.00010 -0.00013 -0.00018 -0.00018 -0.00023 0.00018 0.00031 0.00018 0.00031 0.00020 0.00033 -0.00001 -0.00016 0.00005 -0.00010 -0.00038 -0.00036 -0.00038 -0.00044 -0.00041 -0.00043 0.00060 0.00055 0.00056 0.00073 0.00067 0.00069 -0.00010 -0.00021 0.00018 0.00006 0.00002 0.00008 -0.00024 -0.00018 0.00000 -0.00002 0.00011 0.00009 0.00012 0.00007 0.00005 0.00001 -0.00012 0.00010 -0.00010 0.00013 0.00006 -0.00016 0.00010 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">0.00000 -0.00017 0.00094 0.00002 -0.00004 0.00010 0.00005 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00008 0.00002 0.00003 0.00006 -0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00005 -0.00001 0.00005 -0.00001 0.00007 -0.00001 -0.00005 0.00000 0.00001 -0.00005 0.00042 -0.00016 -0.00027 0.00012 -0.00006 -0.00009 -0.00034 -0.00012 -0.00003 -0.00005 0.00017 -0.00022 0.00013 0.00002 -0.00009 -0.00009 0.00017 -0.00006 0.00005 0.00000 0.00021 0.00001 -0.00022 0.00004 0.00011 -0.00014 0.00004 -0.00009 0.00006 -0.00010 -0.00009 0.00010 0.00002 0.00001 0.00006 0.00015 -0.00006 -0.00009 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00008 -0.00006 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00023 -0.00021 0.00018 -0.00027 0.00011 -0.00033 0.00070 0.00102 0.00095 0.00061 0.00092 0.00085 0.00031 0.00063 0.00055 0.00000 0.00018 0.00014 0.00060 0.00079 0.00075 0.00063 0.00052 0.00011 0.00000 -0.00060 -0.00055 -0.00084 -0.00079 -0.00089 -0.00084 -0.00030 0.00008 -0.00050 -0.00013 -0.00051 -0.00013 0.00079 0.00036 0.00073 0.00030 -0.00119 -0.00108 -0.00117 -0.00113 -0.00103 -0.00112 0.00179 0.00171 0.00183 0.00217 0.00209 0.00221 -0.00008 -0.00009 0.00003 0.00003 0.00006 0.00010 -0.00005 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00005 -0.00007 0.00000 -0.00004 0.00003 0.00005 -0.00001 0.00007 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">3.08995 3.07695 3.78892 3.62490 2.81487 2.70447 2.86311 2.08620 2.08380 2.89018 2.09497 2.10900 2.58271 2.87686 2.87211 2.69285 2.69224 2.09276 2.07977 2.09414 2.09470 2.09234 2.07913 2.66480 2.06829 2.66063 2.06601 2.67266 2.07065 2.67594 2.06982 2.06996 2.09729 1.97260 1.92565 1.90509 1.91402 1.57988 1.80911 1.97301 2.04775 1.96054 1.82450 1.77182 1.96567 1.99824 1.92631 2.00784 1.85260 1.96006 1.88676 1.88831 1.86126 2.16969 1.93725 2.17621 2.18612 1.93565 2.16060 2.15832 2.04249 2.08205 1.93328 1.96914 1.93321 1.87160 1.86543 1.88696 1.93361 1.92432 1.98022 1.86302 1.88480 1.87306 2.09512 2.10623 2.08182 2.09673 2.07463 2.11182 2.10231 2.08672 2.09408 2.10207 2.08560 2.09549 2.08763 2.09718 2.09838 -0.71723 1.51817 -3.09988 -0.86449 1.24487 -2.80292 1.06508 -1.07157 -3.07560 -2.86981 1.27672 -0.72731 -0.93965 -3.07630 1.20286 -1.06167 3.13599 1.10846 3.03324 0.94771 -1.07982 -1.97453 1.19458 0.12980 -2.98427 0.44745 -2.68474 2.50205 -0.63014 -1.56156 1.58944 0.39206 -2.79144 2.45856 -0.72495 -1.81531 1.28437 -0.01038 -3.10486 3.12053 0.02606 -0.82753 -2.92586 1.23929 2.32351 0.22518 -1.89286 1.32651 -0.73193 -2.83330 -1.85627 2.36848 0.26710 -3.08623 0.05067 0.02725 -3.11903 3.11160 -0.03325 -0.00373 3.13461 -0.03090 3.12447 3.11532 -0.01250 -0.01638 3.13340 3.12854 -0.00488 0.01075 -3.13038 3.13851 -0.00262 0.01299 -3.12906 -3.13683 0.00430</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">0.000057 0.000012 0.004233 0.000781</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">-1.115538e-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 1 1 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 4 5 6 9 7 17 18 8 19 20 8 10 11 12 13 21 22 23 24 25 26 14 27 15 28 16 29 16 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.6351 1.6283 2.0045 1.9182 1.4896 1.4311 1.5151 1.104 1.1027 1.5294 1.1086 1.116 1.3668 1.5224 1.5198 1.425 1.4247 1.1074 1.1006 1.1082 1.1085 1.1072 1.1002 1.4102 1.0945 1.4079 1.0933 1.4143 1.0957 1.4161 1.0953 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 2 3 3 4 1 1 6 1 1 1 7 7 17 4 4 4 8 8 19 5 5 8 6 6 7 4 4 12 7 7 7 21 21 22 8 8 8 24 24 25 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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="57">3 4 5 4 5 5 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 8 10 10 7 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.1684 112.9977 110.3403 109.1691 109.6583 90.5241 103.6594 113.0651 117.3345 112.3325 104.5392 101.5079 112.6369 114.4834 110.3682 115.0458 106.1508 112.2933 108.1066 108.189 106.6426 124.3018 110.9957 124.7001 125.253 110.8985 123.8015 123.6608 117.0313 119.2893 110.7743 112.8284 110.7585 107.2338 106.8805 108.1117 110.7792 110.2589 113.4635 106.7423 107.9914 107.3191 120.0437 120.6804 119.2754 120.1348 118.8678 120.9972 120.4547 119.5554 119.9852 120.4411 119.4948 120.0625 119.6097 120.1616 120.2287</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 6 6 1 1 17 17 18 18 4 4 19 19 20 20 5 5 10 10 5 5 5 8 8 8 6 6 6 7 7 7 4 4 13 13 4 4 12 12 9 9 27 27 9 9 28 28 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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="76">6 9 6 9 6 9 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 12 13 12 13 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 21 22 23 21 22 23 24 25 26 24 25 26 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="76">-41.1074 86.9965 -177.62 -49.5161 71.3196 -160.5765 60.9844 -61.4548 -176.2732 -164.4629 73.0979 -41.7206 -53.8556 -176.2948 68.8868 -60.8289 179.6686 63.5017 173.7574 54.255 -61.9119 -113.1688 68.4146 7.4307 -170.986 25.6716 -153.7926 143.405 -36.0591 -89.4193 91.1166 22.4808 -159.9424 140.8939 -41.5293 -103.9804 73.5964 -0.64 -177.9156 178.7515 1.4759 -47.3463 -167.5774 71.0729 133.1921 12.961 -108.3887 75.901 -42.0346 -162.4413 -106.4803 135.5841 15.1774 -176.8233 2.908 1.5596 -178.7091 178.2778 -1.9107 -0.2111 179.6004 -1.7719 179.0189 178.493 -0.7162 -0.9387 179.531 179.2538 -0.2764 0.62 -179.3575 179.8258 -0.1516 0.7412 -179.2814 -179.7313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.669154"
                                 y3="-1.481487"
                                 z3="0.052357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.782048"
                                 y3="-1.737558"
                                 z3="-1.367743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.052591"
                                 y3="-2.434284"
                                 z3="0.863836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.028199"
                                 y3="0.076282"
                                 z3="0.293083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.255905"
                                 y3="-1.231494"
                                 z3="0.765333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.735409"
                                 y3="1.219757"
                                 z3="-0.287609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.913393"
                                 y3="0.030978"
                                 z3="0.301435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.234579"
                                 y3="1.10655"
                                 z3="-0.142231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.462483"
                                 y3="0.20777"
                                 z3="0.128238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.409391"
                                 y3="-0.009601"
                                 z3="0.384666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.92469"
                                 y3="2.35544"
                                 z3="-0.60645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.126364"
                                 y3="-0.340225"
                                 z3="-0.982725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.175643"
                                 y3="0.892905"
                                 z3="1.125793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.513625"
                                 y3="-0.212343"
                                 z3="-1.077941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.562227"
                                 y3="1.015786"
                                 z3="1.010439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.232247"
                                 y3="0.465625"
                                 z3="-0.087245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.912364"
                                 y3="-2.107132"
                                 z3="0.559984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.188037"
                                 y3="-1.212421"
                                 z3="1.879546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.386737"
                                 y3="2.145863"
                                 z3="0.2349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.491364"
                                 y3="1.353424"
                                 z3="-1.371976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.757193"
                                 y3="-0.493377"
                                 z3="1.306734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.860859"
                                 y3="0.994458"
                                 z3="0.361011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.829161"
                                 y3="-0.570736"
                                 z3="-0.46366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.40605"
                                 y3="3.264503"
                                 z3="-0.274933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.978405"
                                 y3="2.383953"
                                 z3="-1.704895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.957746"
                                 y3="2.42748"
                                 z3="-0.232018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.571058"
                                 y3="-0.869092"
                                 z3="-1.761971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.64873"
                                 y3="1.30582"
                                 z3="1.984416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.036713"
                                 y3="-0.645014"
                                 z3="-1.930478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.123571"
                                 y3="1.53861"
                                 z3="1.783778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.313134"
                                 y3="0.560658"
                                 z3="-0.168474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" 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="C12H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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 1.447412 0.000000 1.444727 2.482336 0.000000 1.723628 2.589374 2.574742 0.000000 1.757444 2.641660 2.604911 2.674029 0.000000 2.723359 3.148742 3.911366 1.492594 3.070705 0.000000 2.717756 3.233652 3.897547 2.941953 1.497106 2.550251 0.000000 3.030900 3.420625 4.333685 2.524107 2.508102 1.510451 1.347028 0.000000 2.720887 3.325685 3.083723 1.449701 4.037794 2.455153 4.382869 3.814345 0.000000 4.033144 4.383422 5.100782 4.439366 2.505081 3.932101 1.498861 2.500644 5.881489 0.000000 4.499275 4.682213 5.828156 3.837092 3.898097 2.486843 2.495497 1.500493 4.939589 2.963118 0.000000 3.191989 3.249560 3.477845 2.490675 4.801494 3.332638 5.214020 4.670911 1.405445 6.685444 5.737712 0.000000 3.857833 4.678140 3.955522 2.443726 4.927638 3.252501 5.226928 4.593864 1.404679 6.687784 5.581494 2.443130 0.000000 4.514858 4.567611 4.548217 3.756488 6.141971 4.553002 6.577875 5.971338 2.416308 8.059436 6.947497 1.396393 2.805033 0.000000 5.005884 5.666514 4.923619 3.726476 6.241875 4.494019 6.588337 5.910994 2.416629 8.061619 6.818291 2.805917 1.396790 2.423220 0.000000 5.275838 5.624664 5.175283 4.239134 6.760416 5.028565 7.169391 6.498742 2.790074 8.667551 7.420426 2.426112 2.425624 1.399120 1.398754 0.000000 2.383507 2.896716 2.998385 3.672253 1.113485 4.065186 2.153686 3.358608 4.968346 2.582917 4.612512 5.557939 5.933648 6.896837 7.202490 7.621250 0.000000 2.391239 3.577354 2.746822 3.014850 1.116441 3.566816 2.136028 3.076910 4.290725 2.935278 4.410495 5.250464 4.903289 6.500449 6.227824 6.921283 1.751114 0.000000 3.642904 4.219679 4.643955 2.111569 3.896369 1.119044 3.295627 2.153351 2.680895 4.566202 2.681976 3.738840 2.988208 4.743154 4.180054 4.925646 4.957059 4.150616 0.000000 3.177586 3.104623 4.431870 2.161818 3.789920 1.119498 3.227289 2.147561 2.716741 4.504949 2.740646 3.142048 3.682914 4.310223 4.713969 4.975060 4.644261 4.476009 1.794702 0.000000 4.388837 4.950009 5.205507 4.924630 2.663526 4.653118 2.164526 3.320067 6.369052 1.097823 3.890257 7.255924 7.072392 8.612322 8.460385 9.147289 2.562271 2.728681 5.216829 5.365022 0.000000 4.878110 5.204729 6.012578 4.974992 3.450235 4.182201 2.173584 2.676409 6.376340 1.101144 2.556756 7.239357 7.078670 8.582478 8.448112 9.119494 3.668253 3.784209 4.621624 4.714296 1.766010 0.000000 4.289685 4.307895 5.391341 4.958350 2.927229 4.471651 2.148859 3.106197 6.367197 1.100335 3.494267 6.978674 7.330476 8.373044 8.666338 9.128244 2.661291 3.588580 5.253858 4.831554 1.773544 1.769440 0.000000 5.064420 5.371427 6.310141 4.051292 4.617216 2.640490 3.323444 2.168818 4.946889 3.894638 1.097855 5.834193 5.345879 6.912006 6.506093 7.206659 5.459661 4.973144 2.364088 2.919203 4.706507 3.403471 4.540500 0.000000 4.833446 4.682361 6.245056 4.284499 4.437960 2.897427 3.092908 2.151036 5.274243 3.484693 1.100127 5.831067 6.066319 7.019991 7.212821 7.634807 5.030296 5.138755 3.245957 2.712600 4.529131 3.121265 3.700831 1.774190 0.000000 5.116222 5.359335 6.396909 4.657426 4.156809 3.441677 2.668046 2.173067 5.868201 2.554143 1.101178 6.726080 6.466609 7.969042 7.751553 8.422934 4.720466 4.565025 3.612399 3.803801 3.396804 1.794672 3.130866 1.763579 1.769285 0.000000 2.947094 2.539046 3.413273 2.738137 4.600462 3.443374 5.017776 4.583622 2.178144 6.411907 5.651954 1.093293 3.436472 2.161662 3.899202 3.415861 5.198585 5.244932 4.112227 3.057001 7.043073 7.024915 6.537387 5.925815 5.593136 6.616330 0.000000 4.107861 5.138852 4.218025 2.645466 4.813554 3.294484 5.026989 4.431978 2.164671 6.402372 5.360080 3.426591 1.088747 3.893672 2.166615 3.416470 5.872038 4.590568 2.812402 3.980909 6.688214 6.716185 7.174790 5.038089 6.015294 6.132151 4.332631 0.000000 5.174602 4.973005 5.184873 4.640331 6.870837 5.380477 7.330919 6.752400 3.404734 8.780678 7.695252 2.154197 3.894813 1.089791 3.410628 2.160847 7.525281 7.320229 5.660810 4.980879 9.372050 9.333037 8.986701 7.715850 7.644436 8.731344 2.481544 4.983434 0.000000 5.923598 6.688083 5.762209 4.597026 7.029112 5.291691 7.347731 6.657496 3.404899 8.784413 7.487215 3.895176 2.155064 3.409884 1.089268 2.159591 8.018322 6.885763 4.807355 5.593809 9.122747 9.112648 9.468460 7.060662 7.957607 8.376229 4.988455 2.493849 4.309461 0.000000 6.325100 6.623540 6.140737 5.327119 7.834166 6.085514 8.256944 7.567474 3.878154 9.754930 8.442441 3.410293 3.410185 2.159373 2.159318 1.088093 8.677936 7.975322 5.929934 5.980727 10.232239 10.196993 10.209473 8.179726 8.627550 9.457181 4.311212 4.314865 2.487479 2.486511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9531239 0.3244414 0.2785502</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.94803 -9.94328 -9.93004 -9.92533 -9.90846 -9.90791 -9.90670 -9.90634 -9.90531 -9.90481 -9.90214 -7.92428 -5.94381 -5.94161 -5.93958 -1.08726 -0.95821 -0.87699 -0.79602 -0.77443 -0.73711 -0.69447 -0.68490 -0.66468 -0.64580 -0.60339 -0.58508 -0.55548 -0.53413 -0.50354 -0.48204 -0.46013 -0.44797 -0.43710 -0.43004 -0.42124 -0.41169 -0.40351 -0.39354 -0.38798 -0.38458 -0.38085 -0.37122 -0.36389 -0.34851 -0.34416 -0.33678 -0.32626 -0.31591 -0.31071 -0.28366 -0.26313 -0.25404 -0.24626 -0.23358 -0.23262 -0.22210 -0.20152</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.04773 -0.04038 -0.02788 0.00671 0.03926 0.04887 0.06688 0.08085 0.08692 0.08842 0.09586 0.10104 0.11595 0.11887 0.12666 0.13218 0.14004 0.14327 0.14820 0.15517 0.16047 0.16719 0.17020 0.17914 0.18426 0.19459 0.19937 0.21018 0.22136 0.22660 0.23714 0.24288 0.24879 0.26745 0.27101 0.28228 0.28726 0.29345 0.30195 0.30832 0.32891 0.33309 0.33999 0.34603 0.35213 0.35781 0.36001 0.36695 0.37434 0.37826 0.39542 0.39719 0.40828 0.41498 0.43189 0.43800 0.44164 0.46143 0.46905 0.47967 0.49019 0.49291 0.50855 0.51541 0.54926 0.57416 0.59022 0.60215 0.60312 0.60706 0.62225 0.63905 0.65355 0.66703 0.68632 0.69720 0.71715 0.74663 0.75458 0.78855 0.79523 0.81919 0.83625 0.84589 0.86328 0.88482 0.91440 0.92010 0.92292 0.94004 0.95929 0.97734 0.99991 1.00999 1.03399 1.04769 1.05565 1.06215 1.08360 1.10324 1.11970 1.14341 1.16039 1.18324 1.21123 1.22944 1.26879 1.27746 1.31811 1.34219 1.39956 1.47025 1.50729 1.55107 1.68517 5.11126 5.17017 5.20145 7.35758 22.30332 22.39882 22.54581 22.55931 22.59066 22.61784 22.62545 22.63724 22.65544 22.68079 22.76341 22.78899 31.56352 41.54419 41.55822 191.61455</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <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="cc:occupation"
                            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="cc:eigenvalues" size="198">-88.32238 -18.74129 -18.74009 -14.02469 -9.95254 -9.94803 -9.94328 -9.93004 -9.92533 -9.90846 -9.90791 -9.90670 -9.90634 -9.90531 -9.90481 -9.90214 -7.92428 -5.94381 -5.94161 -5.93958 -1.08726 -0.95821 -0.87699 -0.79602 -0.77443 -0.73711 -0.69447 -0.68490 -0.66468 -0.64580 -0.60339 -0.58508 -0.55548 -0.53413 -0.50354 -0.48204 -0.46013 -0.44797 -0.43710 -0.43004 -0.42124 -0.41169 -0.40351 -0.39354 -0.38798 -0.38458 -0.38085 -0.37122 -0.36389 -0.34851 -0.34416 -0.33678 -0.32626 -0.31591 -0.31071 -0.28366 -0.26313 -0.25404 -0.24626 -0.23358 -0.23262 -0.22210 -0.20152 -0.04773 -0.04038 -0.02788 0.00671 0.03926 0.04887 0.06688 0.08085 0.08692 0.08842 0.09586 0.10104 0.11595 0.11887 0.12666 0.13218 0.14004 0.14327 0.14820 0.15517 0.16047 0.16719 0.17020 0.17914 0.18426 0.19459 0.19937 0.21018 0.22136 0.22660 0.23714 0.24288 0.24879 0.26745 0.27101 0.28228 0.28726 0.29345 0.30195 0.30832 0.32891 0.33309 0.33999 0.34603 0.35213 0.35781 0.36001 0.36695 0.37434 0.37826 0.39542 0.39719 0.40828 0.41498 0.43189 0.43800 0.44164 0.46143 0.46905 0.47967 0.49019 0.49291 0.50855 0.51541 0.54926 0.57416 0.59022 0.60215 0.60312 0.60706 0.62225 0.63905 0.65355 0.66703 0.68632 0.69720 0.71715 0.74663 0.75458 0.78855 0.79523 0.81919 0.83625 0.84589 0.86328 0.88482 0.91440 0.92010 0.92292 0.94004 0.95929 0.97734 0.99991 1.00999 1.03399 1.04769 1.05565 1.06215 1.08360 1.10324 1.11970 1.14341 1.16039 1.18324 1.21123 1.22944 1.26879 1.27746 1.31811 1.34219 1.39956 1.47025 1.50729 1.55107 1.68517 5.11126 5.17017 5.20145 7.35758 22.30332 22.39882 22.54581 22.55931 22.59066 22.61784 22.62545 22.63724 22.65544 22.68079 22.76341 22.78899 31.56352 41.54419 41.55822 191.61455</array>
                     <matrix cols="198"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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">0.74091 1.22756 0.97485 1.00675 1.15916 0.36806 1.80034 1.79839 1.80054 0.20824 0.20892 0.20739 0.75462 0.72458 0.75749 0.45180 0.42181 0.24521 1.13251 0.85908 0.95264 1.02461 1.23180 1.21851 0.96642 0.46937 0.44251 0.26593 1.13253 0.85903 0.95725 1.02629 1.17223 1.08646 1.15397 0.42009 0.35551 0.39595 1.15933 0.83077 0.80610 0.89500 0.92592 0.88487 1.23521 0.19067 0.15225 0.47093 1.17412 0.81398 0.71790 0.80867 0.85949 0.94085 0.94667 0.09677 0.15752 0.20824 1.17434 0.81403 0.73056 0.68178 0.86976 0.83182 0.93021 0.08983 0.12333 0.19282 1.17433 0.81401 0.74518 0.36249 0.89533 0.87656 0.82524 -0.07820 -0.04666 0.17195 1.17436 0.81398 0.74847 0.37675 0.88431 0.89786 0.80787 -0.08241 -0.02791 0.14942 1.17438 0.81396 0.76196 0.32600 0.80363 0.85763 0.91309 -0.18170 0.14230 -0.07986 1.17417 0.81427 0.72359 0.73218 0.87691 0.93928 0.92880 0.14528 0.24548 0.22235 1.17416 0.81427 0.72289 0.72815 0.92537 0.89430 0.92686 0.20444 0.17553 0.22701 1.17436 0.81402 0.75381 0.53686 0.93220 0.81188 0.88780 0.04295 0.21076 0.16381 1.17438 0.81401 0.75619 0.52460 0.92589 0.81225 0.88603 0.07599 0.22650 0.18705 1.17439 0.81410 0.75671 0.51764 0.92329 0.80149 0.89556 0.00650 0.19111 0.13419 1.17439 0.81413 0.75655 0.50847 0.92263 0.80613 0.89319 0.00869 0.20860 0.11252 1.17439 0.81415 0.75638 0.52378 0.94411 0.79851 0.87717 0.14608 0.17338 0.03547 0.49697 0.21716 0.49390 0.21595 0.50608 0.25327 0.50603 0.25301 0.51274 0.25801 0.51276 0.26279 0.50851 0.24480 0.51229 0.26487 0.50883 0.24950 0.51309 0.26391 0.51026 0.21146 0.51615 0.22857 0.51808 0.24923 0.51882 0.24954 0.51909 0.24659</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5766 4.6582 0.7973</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3827</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.9436 -109.6796 -103.9930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8496 4.8652 0.6170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.2618 -11.4742 -5.7876 -2.8496 4.8652 0.6170</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.8900 54.4100 -0.8069 6.5939 6.8295 1.3074 -21.6710 18.7396 -1.3191 -23.3707</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3571.3213 -1190.1583 -462.6577 -27.3595 8.4588 19.4438 25.1742 -11.4258 8.1916 -835.2119 -715.4838 -284.2282 26.3250 -5.9520 5.0061</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="0.669498"
                                 y3="-1.567178"
                                 z3="0.393308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.999556"
                                 y3="-2.188138"
                                 z3="-1.082883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.204414"
                                 y3="-2.426151"
                                 z3="1.465663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.041685"
                                 y3="0.305261"
                                 z3="0.314131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.278675"
                                 y3="-0.939491"
                                 z3="1.227614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.795787"
                                 y3="0.955686"
                                 z3="-0.732035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.949127"
                                 y3="0.160671"
                                 z3="0.430391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.29402"
                                 y3="0.99873"
                                 z3="-0.427812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.461883"
                                 y3="0.358964"
                                 z3="0.146292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.446339"
                                 y3="0.197339"
                                 z3="0.703515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.984957"
                                 y3="2.069177"
                                 z3="-1.256461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.100371"
                                 y3="0.857767"
                                 z3="-1.025906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.26032"
                                 y3="-0.086378"
                                 z3="1.238983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.507081"
                                 y3="0.937816"
                                 z3="-1.083878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.664702"
                                 y3="-0.027974"
                                 z3="1.158192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.295852"
                                 y3="0.490823"
                                 z3="0.001573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.910289"
                                 y3="-1.83978"
                                 z3="1.323899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.905534"
                                 y3="-0.624899"
                                 z3="2.216428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.43084"
                                 y3="1.999229"
                                 z3="-0.814462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.657458"
                                 y3="0.488445"
                                 z3="-1.736081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.6483"
                                 y3="0.154485"
                                 z3="1.791527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.928508"
                                 y3="1.108459"
                                 z3="0.318016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.950255"
                                 y3="-0.678214"
                                 z3="0.247958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.775584"
                                 y3="3.07839"
                                 z3="-0.8486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.5999"
                                 y3="2.058487"
                                 z3="-2.29452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.076711"
                                 y3="1.94439"
                                 z3="-1.310803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.509669"
                                 y3="1.186189"
                                 z3="-1.886792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.763376"
                                 y3="-0.473922"
                                 z3="2.132367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.989097"
                                 y3="1.337715"
                                 z3="-1.98299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.268484"
                                 y3="-0.380313"
                                 z3="2.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.388505"
                                 y3="0.545513"
                                 z3="-0.052827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" 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="C12H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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 1.635136 0.000000 1.628344 2.828654 0.000000 2.004515 3.041853 2.968690 0.000000 1.918204 2.921243 2.903886 2.787101 0.000000 2.765355 3.169897 4.155370 1.489588 3.103366 0.000000 2.860689 3.407012 4.208118 2.996561 1.515067 2.572966 0.000000 3.145980 3.501554 4.642976 2.546938 2.548995 1.529414 1.366755 0.000000 2.883370 3.749305 3.328488 1.431090 4.104512 2.494917 4.424595 3.853013 0.000000 4.180224 4.556537 5.393800 4.506176 2.503165 3.995301 1.522362 2.560196 5.936641 0.000000 4.615860 4.700710 6.147359 3.839104 3.965041 2.511444 2.547381 1.519839 4.966582 3.079110 0.000000 3.945466 4.346301 4.537255 2.517766 5.242569 2.912675 5.301337 4.437145 1.424963 6.803416 5.232708 0.000000 3.389952 4.520537 3.122927 2.435380 4.618486 3.782935 5.277613 4.969676 1.424712 6.733981 6.195692 2.459007 0.000000 5.089292 5.484649 5.359482 3.789924 6.507092 4.317266 6.676795 5.838399 2.455855 8.185351 6.592141 1.410178 2.828263 0.000000 4.662563 5.607498 4.221301 3.734935 6.013270 4.943330 6.656427 6.251072 2.454806 8.126899 7.378792 2.828773 1.407916 2.446319 0.000000 5.389205 6.032763 5.233751 4.269668 6.839106 5.165178 7.265163 6.623349 2.840723 8.775235 7.555398 2.451632 2.451067 1.414273 1.416075 0.000000 2.441609 3.092709 3.172586 3.786157 1.103959 4.063572 2.191272 3.391964 5.033599 2.625678 4.684419 6.156708 5.460479 7.395611 6.822067 7.688219 0.000000 2.395713 3.761644 2.874029 2.876734 1.102703 3.524659 2.212721 3.127155 4.073445 3.069311 4.525943 5.362677 4.312743 6.529204 5.701203 6.678893 1.811650 0.000000 3.772919 4.234327 5.018616 2.089623 4.027486 1.108585 3.357338 2.149869 2.682521 4.655673 2.593023 2.784721 3.976020 4.087347 4.977387 5.028203 5.045616 4.271658 0.000000 2.959734 2.776291 4.414618 2.173873 3.667538 1.116046 3.170612 2.156454 2.837552 4.515749 2.854120 2.871649 4.206526 4.239185 5.227292 5.249260 4.456383 4.291801 1.784154 0.000000 4.555217 5.202254 5.505879 4.919491 2.670189 4.674628 2.177136 3.343778 6.331110 1.107427 3.965222 7.346911 6.934866 8.682846 8.339090 9.127701 2.686346 2.882836 5.289729 5.336888 0.000000 5.030294 5.316647 6.336991 5.034676 3.470315 4.266771 2.197471 2.740224 6.436485 1.100561 2.679430 7.160594 7.345412 8.552987 8.708653 9.250428 3.711755 3.968232 4.722816 4.779707 1.777588 0.000000 4.374501 4.433850 5.577518 5.088327 2.857505 4.570517 2.177505 3.213159 6.496276 1.108178 3.697815 7.327571 7.302383 8.712743 8.687280 9.322974 2.582314 3.626023 5.359342 4.870894 1.779655 1.788178 0.000000 5.249689 5.562866 6.673543 4.120581 4.549830 2.905005 3.190457 2.175765 5.132370 3.674362 1.108467 5.360740 6.303498 6.641483 7.426574 7.577830 5.378317 4.885257 2.581391 3.461488 4.361945 3.142723 4.477021 0.000000 4.908799 4.697125 6.489617 4.105707 4.636431 2.629136 3.338982 2.168236 5.034285 3.982640 1.107226 5.014345 6.380269 6.325882 7.451160 7.435120 5.327831 5.294465 2.626577 2.559290 4.951459 3.626336 4.413377 1.778132 0.000000 5.181139 5.157385 6.718514 4.721053 4.241848 3.475194 2.735846 2.202711 5.942452 2.691893 1.100205 6.278396 7.126247 7.653665 8.361557 8.598546 4.756274 4.874076 3.679910 3.740579 3.626973 2.019255 3.173463 1.786763 1.778113 0.000000 4.186723 4.281187 5.098200 2.788381 5.345053 2.588768 5.128536 4.078212 2.195453 6.569744 4.623705 1.094493 3.457365 2.167029 3.923046 3.436899 6.245082 5.637381 2.361461 2.281666 7.246725 6.805684 7.054344 4.798089 4.220865 5.666945 0.000000 3.184087 4.572764 2.585740 2.622467 4.168154 4.098523 5.050457 5.018534 2.174647 6.407244 6.363818 3.444074 1.093288 3.921447 2.182413 3.447383 4.935821 3.672977 4.428867 4.663848 6.451408 7.111759 6.976072 6.489009 6.711826 7.197935 4.355912 0.000000 5.982282 6.174827 6.354818 4.682391 7.401257 4.960438 7.439676 6.481593 3.446535 8.926049 7.049845 2.171093 3.924005 1.095746 3.440547 2.179407 8.284534 7.498909 4.619405 4.729979 9.500086 9.212538 9.431496 7.076559 6.635619 8.116474 2.485916 5.017173 0.000000 5.327124 6.366572 4.581388 4.602466 6.616396 5.907906 7.406390 7.132268 3.444551 8.829853 8.320218 3.924040 2.168037 3.440363 1.095300 2.181492 7.356889 6.182601 5.972847 6.244066 8.935272 9.467569 9.388739 8.348891 8.460338 9.274544 5.018264 2.510275 4.347986 0.000000 6.431322 7.024328 6.165338 5.364780 7.913938 6.234984 8.360485 7.705012 3.936090 9.870027 8.595648 3.443285 3.442905 2.180992 2.183335 1.095372 8.743853 7.728026 6.046334 6.276167 10.212346 10.339013 10.415274 8.584933 8.433795 9.650372 4.338117 4.353835 2.512261 2.516231 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8509197 0.3158468 0.2628215</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 193 193 193 193 194 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="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= 7776 LenP2D= 25172.</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= 9.40D-04 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= 193 194 194 194 194 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">-1067.73037119811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.69509946616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035271731954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.10471007511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409610608949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.20674184517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102031770064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.30868938837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101947543201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31526625088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006576862511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31666035688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001394105995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31703339773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373040847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31705466785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021270126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31705653728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001869432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702515419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031383090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702532143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702527144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702548537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702548813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702548865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702548863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.31702548860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1068.31702549</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">1.065693480904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.068657175742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.653805465973e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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">1.01370496e+00 1.83267749e+00 3.13672175e-01</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">0.040153480 0.094994572 0.054514332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021284688 -0.034952948 -0.188164301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095569192 -0.122584667 0.105277016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012106731 0.051102022 0.007535234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056188515 0.006278527 0.035583812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003528304 -0.002284526 0.002660446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007759545 -0.001850253 0.001310788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006648558 0.015340591 -0.002665155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009778936 -0.007104144 0.006869601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008763262 0.003489931 -0.000008812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009038853 0.005791564 -0.001692782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006051076 -0.003771569 -0.006813342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872559 0.001249371 0.002755791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006851041 -0.003426775 -0.007749635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005015497 0.007527225 0.007260714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009777504 -0.000062735 -0.001777464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009605649 0.000987626 -0.006610494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009818617 -0.001641947 -0.006905665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001335845 -0.006321288 -0.003010389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000499733 -0.000380049 0.002294765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001004948 -0.004096889 0.004567335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001152480 -0.001977254 0.000522734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002689178 -0.003722608 -0.002967707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004480027 0.003595268 0.000636157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058204 0.001927227 -0.005118603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000845943 0.001811409 -0.001533402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002160323 -0.000771621 0.000168686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065087 -0.000049562 0.003162494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001995144 -0.001529954 -0.003067732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002356189 0.002086228 0.003176089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005142442 0.000347229 -0.000210509</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.188164301</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031966280</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">-1068.39986178621</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987169125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009905037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39986904041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002650842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987175094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002710530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987184401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987185283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987185391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987185392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987185393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1068.39987185</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063965738148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.976910618410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.609474305480e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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">-88.278870 -18.767297 -18.765818 -14.043099 -9.957972 -9.950749 -9.950447 -9.936234 -9.933143 -9.915518 -9.914258 -9.912396 -9.911050 -9.910154 -9.908836 -9.908150 -7.871231 -5.891468 -5.889604 -5.887491 -0.964652 -0.875393 -0.860339 -0.782956 -0.764338 -0.720395 -0.687215 -0.682443 -0.660055 -0.629060 -0.594845 -0.588317 -0.552383 -0.532848 -0.482072 -0.471465 -0.461234 -0.445406 -0.434782 -0.428633 -0.415506 -0.410595 -0.396951 -0.389706 -0.388339 -0.379729 -0.375200 -0.373584 -0.361122 -0.352043 -0.341936 -0.333668 -0.326584 -0.320891 -0.308568 -0.266932 -0.253210 -0.243792 -0.242289 -0.234367 -0.230458 -0.220433 -0.198040 -0.113832 -0.055332 -0.042029 -0.036675 -0.020179 0.004762 0.018439 0.068258 0.080251 0.082243 0.092188 0.099417 0.109291 0.114989 0.122619 0.126375 0.129883 0.133285 0.138277 0.140589 0.155092 0.160301 0.164393 0.172457 0.181996 0.195653 0.202235 0.205496 0.213507 0.219339 0.239547 0.244872 0.254016 0.265558 0.269811 0.273096 0.281644 0.289337 0.295206 0.313906 0.315263 0.325806 0.336177 0.342005 0.349423 0.352105 0.362786 0.365092 0.377026 0.388435 0.391057 0.400087 0.404982 0.410077 0.418923 0.422739 0.433582 0.448007 0.461147 0.466282 0.474373 0.481666 0.489052 0.504382 0.519529 0.562851 0.570490 0.585836 0.603174 0.606783 0.616850 0.628385 0.636397 0.656581 0.680062 0.700733 0.716788 0.733381 0.766280 0.777304 0.807671 0.826978 0.836846 0.844961 0.861552 0.881614 0.906854 0.916846 0.920936 0.934850 0.950691 0.966692 0.986941 0.998164 1.009462 1.033699 1.050752 1.055508 1.088418 1.121819 1.127925 1.141174 1.147223 1.181852 1.189437 1.214389 1.247920 1.287028 1.307621 1.322667 1.378483 1.413940 1.481334 1.502146 1.614900 5.093130 5.137398 5.157053 7.348969 22.290436 22.410992 22.541438 22.550678 22.573592 22.605889 22.614152 22.629022 22.636106 22.675050 22.744441 22.768104 31.548991 41.422015 41.447738 191.578124</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">121.097817 29.118805 29.119261 22.047036 15.953702 15.956398 15.956342 15.956582 15.956342 15.954626 15.955603 15.956127 15.955851 15.955975 15.954524 15.955772 18.405185 17.467060 17.472738 17.476488 2.578660 2.852527 1.861259 1.505790 1.546443 1.618804 1.671961 1.621491 1.641576 1.668822 1.554202 2.129298 1.480726 1.631189 1.245230 1.507887 1.515063 1.396946 1.218676 1.123057 1.485042 1.325267 1.484634 1.923790 1.530754 1.206607 1.190431 1.353197 1.226905 1.136134 1.326707 1.090408 1.418628 1.472182 1.430847 1.621179 1.828673 2.126232 2.047479 2.200921 1.436750 1.335289 1.742971 2.835923 2.477149 1.530873 1.859738 1.871281 2.374911 2.739135 1.369614 1.299979 1.323245 1.268830 1.564326 1.128581 1.404970 0.970535 1.153485 1.122475 1.237632 1.342746 1.206654 1.193357 1.376091 1.362367 1.330039 1.168341 1.644364 1.759970 1.093888 1.317533 1.478960 1.212057 1.254484 1.250632 1.472982 1.268189 1.387092 1.662218 1.232366 1.527029 1.733360 1.552926 1.755979 1.588810 2.159396 1.562761 2.107487 1.709672 1.635986 1.954270 1.889482 1.596225 2.017933 1.745969 1.783486 1.862432 2.086928 1.901052 2.186665 1.843672 1.937839 1.726879 2.260052 2.467978 2.006204 2.282017 2.504839 2.302591 2.806892 2.503180 2.497599 3.212363 2.227407 1.994271 1.959169 2.274484 2.673630 2.636439 2.413691 2.667889 2.372340 2.580957 2.531521 2.759414 2.881432 2.906984 2.808057 2.941046 3.003576 3.055572 3.038651 2.805788 2.979783 3.081081 2.961419 2.878196 2.914151 2.800460 2.637644 2.644981 2.734218 2.694007 2.673969 2.924464 2.678020 2.751324 2.720306 2.682700 2.749107 2.890656 2.754045 3.363364 4.331588 4.542239 2.990201 4.420659 13.892738 13.799748 13.896080 29.698055 57.409119 57.412454 57.408547 57.406020 57.399781 57.379671 57.397998 57.392874 57.400968 57.397293 57.398069 57.382020 80.066923 105.856245 105.852276 495.319843</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.063965738148D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5168.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T06:23:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">1.143370 -0.563389 -0.559313 -0.551048 -0.724212 -0.438463 0.259765 0.257311 0.468606 -0.802328 -0.792982 -0.328447 -0.382887 -0.214992 -0.205307 -0.243423 0.285866 0.290151 0.240652 0.240964 0.229252 0.224450 0.246693 0.222841 0.241672 0.222998 0.278279 0.255281 0.232683 0.231642 0.234317</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.95075 -9.95045 -9.93623 -9.93314 -9.91552 -9.91426 -9.91240 -9.91105 -9.91015 -9.90884 -9.90815 -7.87123 -5.89147 -5.88960 -5.88749 -0.96465 -0.87539 -0.86034 -0.78296 -0.76434 -0.72040 -0.68721 -0.68244 -0.66006 -0.62906 -0.59485 -0.58832 -0.55238 -0.53285 -0.48207 -0.47147 -0.46123 -0.44541 -0.43478 -0.42863 -0.41551 -0.41059 -0.39695 -0.38971 -0.38834 -0.37973 -0.37520 -0.37358 -0.36112 -0.35204 -0.34194 -0.33367 -0.32658 -0.32089 -0.30857 -0.26693 -0.25321 -0.24379 -0.24229 -0.23437 -0.23046 -0.22043 -0.19804</array>
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                           <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">0.74111 1.22725 0.97903 1.00441 1.15470 0.58202 1.79770 1.79616 1.79579 0.20958 0.21026 0.20852 0.70314 0.67586 0.69283 0.47570 0.48807 0.28622 1.13289 0.85889 0.98120 1.01956 1.20522 1.14579 0.89798 0.49681 0.45642 0.32840 1.13288 0.85887 0.98204 1.02014 1.11346 1.10338 1.03761 0.43992 0.43534 0.40839 1.15985 0.83020 0.85998 0.90152 0.93837 0.81163 1.12414 0.12113 0.26844 0.34811 1.17437 0.81393 0.72482 0.82844 0.81035 0.92035 0.90731 0.14878 0.17480 0.19652 1.17428 0.81409 0.72790 0.69612 0.86383 0.91354 0.87389 0.10215 0.18639 0.16887 1.17439 0.81403 0.74585 0.39505 0.87631 0.84032 0.85229 -0.09069 0.02998 0.09109 1.17443 0.81394 0.74960 0.40580 0.87312 0.84243 0.83847 -0.08020 0.06405 0.05777 1.17440 0.81409 0.76481 0.33192 0.82175 0.83252 0.91924 -0.11008 0.19204 -0.13567 1.17421 0.81429 0.72323 0.73766 0.86551 0.93588 0.92449 0.14537 0.24689 0.22963 1.17419 0.81428 0.72189 0.74253 0.92555 0.89757 0.90755 0.22365 0.19772 0.21018 1.17436 0.81407 0.75243 0.53762 0.92722 0.80037 0.89248 0.00832 0.25189 0.16343 1.17440 0.81404 0.75833 0.54498 0.92466 0.77598 0.90564 0.05412 0.20670 0.17386 1.17441 0.81411 0.75412 0.53976 0.91542 0.78266 0.90746 0.01561 0.22036 0.11014 1.17442 0.81415 0.75692 0.52223 0.92191 0.77871 0.90433 0.02273 0.21989 0.10276 1.17442 0.81416 0.75690 0.53545 0.94046 0.77410 0.88502 0.14805 0.20267 0.00909 0.50459 0.22233 0.50124 0.20178 0.50797 0.23757 0.50423 0.23712 0.50817 0.25976 0.51147 0.25445 0.50612 0.25237 0.50606 0.25619 0.50840 0.25840 0.51208 0.25530 0.51819 0.23434 0.51059 0.22172 0.51578 0.25723 0.51536 0.25256 0.51543 0.25290</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">0.971646 -0.523163 -0.532030 -0.363371 -0.699675 -0.521074 0.271382 0.260602 0.394977 -0.797159 -0.815118 -0.322206 -0.332712 -0.234047 -0.218035 -0.240319 0.273079 0.296980 0.254455 0.258657 0.232072 0.234077 0.241505 0.237753 0.233195 0.232614 0.247473 0.267691 0.226994 0.232082 0.231672</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.21111124e-01 1.92379092e+00 1.51649560e-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">2.3412 4.8898 0.0385</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4215</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2899 4.8704 -7.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.7773 -15.7608 -2.0165 -0.2899 4.8704 -7.0123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.4477 57.7283 -29.4012 3.7668 10.8274 3.2941 -18.8071 21.6564 -18.4483 -5.9023</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3635.3745 -1157.8527 -652.4965 10.6233 12.1382 45.7642 197.1813 8.1650 177.1084 -874.0702 -751.2623 -326.4341 -0.1079 23.4176 7.5977</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">-1068.3998719</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.105E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.308E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.2169548,-11.7177393,-1.4992155,-0.2155617,3.6210407,-5.2134982</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9211111 1.9237909 0.015165</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="0.66949846"
                        y3="-1.56717751"
                        z3="0.39330781">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038569 -0.000061123 -0.000051176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002704 -0.000014960 0.000068214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001707 0.000024431 -0.000008865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000043475 0.000071835 0.000075833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000057344 -0.000017375 0.000005342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013815 -0.000020992 -0.000022283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002759 0.000035190 -0.000017934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017323 -0.000033975 0.000005189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000081123 -0.000012269 -0.000018666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004083 0.000006539 -0.000018485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002746 -0.000003405 -0.000001121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004640 0.000000756 -0.000013292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051192 0.000012916 -0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024642 0.000001731 -0.000016824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000031396 0.000012976 -0.000013984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002028 -0.000006525 0.000033951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004505 0.000004471 -0.000005630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009339 0.000001104 0.000003727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004167 0.000003639 0.000006388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001049 0.000000002 0.000003881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004682 0.000004913 0.000005923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002928 0.000007536 -0.000012228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000086 -0.000003577 0.000006889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004588 0.000000436 -0.000012221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003567 -0.000009103 -0.000005526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010896 -0.000014684 -0.000004914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002294 -0.000004666 0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005047 0.000008577 0.000004623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006401 -0.000005948 0.000001885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001827 0.000007860 0.000005413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002911 0.000003692 -0.000001638</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.99955637"
                        y3="-2.18813795"
                        z3="-1.08288342"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2044144"
                        y3="-2.42615091"
                        z3="1.46566272"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.04168485"
                        y3="0.30526147"
                        z3="0.31413052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27867464"
                        y3="-0.93949147"
                        z3="1.22761414"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79578662"
                        y3="0.95568646"
                        z3="-0.73203481"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.94912675"
                        y3="0.16067126"
                        z3="0.43039078"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29402005"
                        y3="0.99872964"
                        z3="-0.42781246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.46188336"
                        y3="0.35896363"
                        z3="0.14629203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.44633902"
                        y3="0.19733946"
                        z3="0.7035152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.98495729"
                        y3="2.06917728"
                        z3="-1.2564609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10037095"
                        y3="0.85776738"
                        z3="-1.02590562"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.26032046"
                        y3="-0.08637794"
                        z3="1.23898302"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.50708119"
                        y3="0.93781639"
                        z3="-1.08387825"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.66470215"
                        y3="-0.027974"
                        z3="1.15819238"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.29585189"
                        y3="0.49082287"
                        z3="0.00157344"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.91028854"
                        y3="-1.83978015"
                        z3="1.32389886"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.90553432"
                        y3="-0.62489909"
                        z3="2.21642797"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.43084025"
                        y3="1.9992287"
                        z3="-0.81446201"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6574583"
                        y3="0.48844455"
                        z3="-1.73608101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.64830033"
                        y3="0.15448452"
                        z3="1.7915271"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.92850812"
                        y3="1.10845865"
                        z3="0.31801603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.95025521"
                        y3="-0.67821446"
                        z3="0.24795786"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.77558376"
                        y3="3.07839025"
                        z3="-0.84860004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.59990025"
                        y3="2.05848662"
                        z3="-2.29452026"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07671109"
                        y3="1.94439012"
                        z3="-1.31080325"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.50966873"
                        y3="1.1861892"
                        z3="-1.88679161"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.76337603"
                        y3="-0.47392218"
                        z3="2.13236701"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.98909687"
                        y3="1.33771515"
                        z3="-1.98298969"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.26848366"
                        y3="-0.38031269"
                        z3="2.00139318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.38850483"
                        y3="0.54551274"
                        z3="-0.05282673"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" 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/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="0.6695"
                        y3="-1.56718"
                        z3="0.39331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.99956"
                        y3="-2.18814"
                        z3="-1.08288"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.20441"
                        y3="-2.42615"
                        z3="1.46566"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.04169"
                        y3="0.30526"
                        z3="0.31413"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27868"
                        y3="-0.93949"
                        z3="1.22761"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.79579"
                        y3="0.95569"
                        z3="-0.73204"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.94913"
                        y3="0.16067"
                        z3="0.43039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29402"
                        y3="0.99873"
                        z3="-0.42781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.46188"
                        y3="0.35896"
                        z3="0.14629"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.44634"
                        y3="0.19734"
                        z3="0.70352"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.98496"
                        y3="2.06918"
                        z3="-1.25646"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10037"
                        y3="0.85777"
                        z3="-1.02591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.26032"
                        y3="-0.08638"
                        z3="1.23898"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.50708"
                        y3="0.93782"
                        z3="-1.08388"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.6647"
                        y3="-0.02797"
                        z3="1.15819"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.29585"
                        y3="0.49082"
                        z3="0.00157"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.91029"
                        y3="-1.83978"
                        z3="1.3239"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.90553"
                        y3="-0.6249"
                        z3="2.21643"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.43084"
                        y3="1.99923"
                        z3="-0.81446"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.65746"
                        y3="0.48845"
                        z3="-1.73608"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.6483"
                        y3="0.15449"
                        z3="1.79153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.92851"
                        y3="1.10846"
                        z3="0.31802"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.95026"
                        y3="-0.67821"
                        z3="0.24796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.77558"
                        y3="3.07839"
                        z3="-0.8486"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5999"
                        y3="2.05849"
                        z3="-2.29452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07671"
                        y3="1.94439"
                        z3="-1.3108"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.50967"
                        y3="1.18619"
                        z3="-1.88679"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.76338"
                        y3="-0.47392"
                        z3="2.13237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9891"
                        y3="1.33772"
                        z3="-1.98299"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.26848"
                        y3="-0.38031"
                        z3="2.00139"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.38851"
                        y3="0.54551"
                        z3="-0.05283"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" 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="C12H15NO2S"/>
               <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/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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-17888.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=000297879-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297879</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">0.000224 0.000067 0.033190 0.009904</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">-7.240651e-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">1235.0707250884</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="0.669498"
                                 y3="-1.567178"
                                 z3="0.393308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.999556"
                                 y3="-2.188138"
                                 z3="-1.082883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.204414"
                                 y3="-2.426151"
                                 z3="1.465663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.041685"
                                 y3="0.305261"
                                 z3="0.314131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.278675"
                                 y3="-0.939491"
                                 z3="1.227614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.795787"
                                 y3="0.955686"
                                 z3="-0.732035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.949127"
                                 y3="0.160671"
                                 z3="0.430391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.29402"
                                 y3="0.99873"
                                 z3="-0.427812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.461883"
                                 y3="0.358964"
                                 z3="0.146292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.446339"
                                 y3="0.197339"
                                 z3="0.703515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.984957"
                                 y3="2.069177"
                                 z3="-1.256461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.100371"
                                 y3="0.857767"
                                 z3="-1.025906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.26032"
                                 y3="-0.086378"
                                 z3="1.238983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.507081"
                                 y3="0.937816"
                                 z3="-1.083878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.664702"
                                 y3="-0.027974"
                                 z3="1.158192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.295852"
                                 y3="0.490823"
                                 z3="0.001573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.910289"
                                 y3="-1.83978"
                                 z3="1.323899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.905534"
                                 y3="-0.624899"
                                 z3="2.216428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.43084"
                                 y3="1.999229"
                                 z3="-0.814462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.657458"
                                 y3="0.488445"
                                 z3="-1.736081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.6483"
                                 y3="0.154485"
                                 z3="1.791527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.928508"
                                 y3="1.108459"
                                 z3="0.318016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.950255"
                                 y3="-0.678214"
                                 z3="0.247958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.775584"
                                 y3="3.07839"
                                 z3="-0.8486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.5999"
                                 y3="2.058487"
                                 z3="-2.29452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.076711"
                                 y3="1.94439"
                                 z3="-1.310803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.509669"
                                 y3="1.186189"
                                 z3="-1.886792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.763376"
                                 y3="-0.473922"
                                 z3="2.132367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.989097"
                                 y3="1.337715"
                                 z3="-1.98299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.268484"
                                 y3="-0.380313"
                                 z3="2.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.388505"
                                 y3="0.545513"
                                 z3="-0.052827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" 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="C12H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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 1.635136 0.000000 1.628343 2.828654 0.000000 2.004514 3.041853 2.968690 0.000000 1.918204 2.921243 2.903886 2.787101 0.000000 2.765355 3.169897 4.155370 1.489589 3.103365 0.000000 2.860690 3.407012 4.208118 2.996561 1.515067 2.572966 0.000000 3.145981 3.501554 4.642976 2.546939 2.548994 1.529414 1.366755 0.000000 2.883370 3.749304 3.328488 1.431089 4.104512 2.494917 4.424595 3.853012 0.000000 4.180224 4.556537 5.393799 4.506176 2.503164 3.995300 1.522362 2.560196 5.936641 0.000000 4.615860 4.700710 6.147359 3.839104 3.965040 2.511444 2.547381 1.519839 4.966581 3.079110 0.000000 3.945466 4.346301 4.537255 2.517767 5.242569 2.912676 5.301337 4.437145 1.424963 6.803416 5.232708 0.000000 3.389951 4.520536 3.122927 2.435380 4.618485 3.782935 5.277612 4.969676 1.424712 6.733981 6.195691 2.459007 0.000000 5.089291 5.484648 5.359482 3.789924 6.507092 4.317266 6.676795 5.838399 2.455855 8.185351 6.592141 1.410178 2.828263 0.000000 4.662562 5.607498 4.221301 3.734935 6.013270 4.943330 6.656427 6.251072 2.454806 8.126899 7.378791 2.828772 1.407916 2.446318 0.000000 5.389204 6.032762 5.233752 4.269668 6.839107 5.165178 7.265164 6.623349 2.840724 8.775236 7.555397 2.451632 2.451068 1.414272 1.416075 0.000000 2.441609 3.092710 3.172586 3.786157 1.103960 4.063572 2.191271 3.391964 5.033599 2.625677 4.684419 6.156708 5.460479 7.395611 6.822068 7.688220 0.000000 2.395713 3.761644 2.874028 2.876733 1.102704 3.524659 2.212721 3.127155 4.073444 3.069311 4.525943 5.362677 4.312742 6.529204 5.701203 6.678893 1.811650 0.000000 3.772920 4.234328 5.018616 2.089624 4.027486 1.108586 3.357339 2.149869 2.682521 4.655673 2.593023 2.784721 3.976020 4.087347 4.977387 5.028202 5.045616 4.271658 0.000000 2.959735 2.776292 4.414619 2.173874 3.667538 1.116045 3.170612 2.156454 2.837552 4.515749 2.854120 2.871649 4.206525 4.239185 5.227291 5.249260 4.456384 4.291801 1.784154 0.000000 4.555217 5.202254 5.505879 4.919491 2.670188 4.674628 2.177135 3.343778 6.331109 1.107427 3.965222 7.346911 6.934865 8.682845 8.339089 9.127700 2.686345 2.882836 5.289729 5.336887 0.000000 5.030295 5.316647 6.336991 5.034676 3.470314 4.266770 2.197471 2.740224 6.436484 1.100562 2.679430 7.160594 7.345411 8.552987 8.708653 9.250429 3.711755 3.968233 4.722816 4.779707 1.777588 0.000000 4.374502 4.433851 5.577518 5.088327 2.857504 4.570516 2.177504 3.213159 6.496275 1.108177 3.697814 7.327571 7.302383 8.712742 8.687279 9.322974 2.582314 3.626023 5.359342 4.870894 1.779654 1.788178 0.000000 5.249689 5.562866 6.673543 4.120582 4.549830 2.905005 3.190458 2.175765 5.132369 3.674362 1.108467 5.360741 6.303498 6.641483 7.426574 7.577830 5.378317 4.885257 2.581391 3.461487 4.361944 3.142722 4.477020 0.000000 4.908800 4.697126 6.489617 4.105707 4.636430 2.629135 3.338983 2.168236 5.034285 3.982640 1.107226 5.014345 6.380269 6.325881 7.451159 7.435120 5.327831 5.294465 2.626577 2.559290 4.951459 3.626336 4.413377 1.778132 0.000000 5.181139 5.157385 6.718513 4.721053 4.241847 3.475194 2.735846 2.202710 5.942451 2.691893 1.100205 6.278396 7.126247 7.653665 8.361557 8.598546 4.756273 4.874076 3.679910 3.740579 3.626972 2.019255 3.173463 1.786762 1.778114 0.000000 4.186724 4.281187 5.098200 2.788382 5.345053 2.588769 5.128536 4.078212 2.195453 6.569745 4.623705 1.094493 3.457365 2.167029 3.923046 3.436899 6.245082 5.637381 2.361462 2.281666 7.246725 6.805685 7.054344 4.798089 4.220865 5.666946 0.000000 3.184087 4.572763 2.585741 2.622466 4.168154 4.098523 5.050457 5.018534 2.174647 6.407244 6.363818 3.444075 1.093288 3.921447 2.182413 3.447383 4.935821 3.672977 4.428867 4.663848 6.451407 7.111759 6.976072 6.489009 6.711825 7.197935 4.355913 0.000000 5.982282 6.174827 6.354819 4.682391 7.401257 4.960438 7.439677 6.481593 3.446535 8.926049 7.049845 2.171093 3.924006 1.095747 3.440547 2.179407 8.284535 7.498909 4.619405 4.729979 9.500086 9.212539 9.431496 7.076560 6.635619 8.116474 2.485916 5.017173 0.000000 5.327124 6.366572 4.581389 4.602466 6.616397 5.907907 7.406390 7.132269 3.444552 8.829853 8.320218 3.924041 2.168038 3.440363 1.095301 2.181492 7.356890 6.182601 5.972847 6.244066 8.935272 9.467569 9.388739 8.348891 8.460338 9.274544 5.018264 2.510275 4.347986 0.000000 6.431322 7.024328 6.165338 5.364780 7.913938 6.234985 8.360485 7.705012 3.936091 9.870027 8.595647 3.443285 3.442906 2.180992 2.183335 1.095373 8.743854 7.728026 6.046334 6.276167 10.212345 10.339013 10.415274 8.584933 8.433795 9.650372 4.338117 4.353835 2.512261 2.516231 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="-0.530367"
                                 y3="-1.391739"
                                 z3="0.4906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.873916"
                                 y3="-1.164256"
                                 z3="2.07297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.331425"
                                 y3="-2.690278"
                                 z3="0.018781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.211746"
                                 y3="0.247253"
                                 z3="-0.39317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.127054"
                                 y3="-1.258971"
                                 z3="-0.564137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.61703"
                                 y3="1.352818"
                                 z3="0.163365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.780802"
                                 y3="0.103021"
                                 z3="-0.450029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.113677"
                                 y3="1.253692"
                                 z3="-0.135514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.632276"
                                 y3="0.360608"
                                 z3="-0.261784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.276601"
                                 y3="0.01434"
                                 z3="-0.718924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.788469"
                                 y3="2.60654"
                                 z3="0.020591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.276453"
                                 y3="1.381064"
                                 z3="0.495993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.42554"
                                 y3="-0.592179"
                                 z3="-0.963733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.684173"
                                 y3="1.460928"
                                 z3="0.519393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.830523"
                                 y3="-0.519179"
                                 z3="-0.909674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.467729"
                                 y3="0.510561"
                                 z3="-0.175594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.773373"
                                 y3="-2.073018"
                                 z3="-0.192215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.746587"
                                 y3="-1.500385"
                                 z3="-1.570576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.234923"
                                 y3="2.286295"
                                 z3="-0.296611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.488676"
                                 y3="1.464208"
                                 z3="1.266395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.476897"
                                 y3="-0.577235"
                                 z3="-1.633427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.744353"
                                 y3="1.000572"
                                 z3="-0.8596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.79602"
                                 y3="-0.497417"
                                 z3="0.115561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.561427"
                                 y3="3.261393"
                                 z3="-0.844463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.405888"
                                 y3="3.124127"
                                 z3="0.921526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.882266"
                                 y3="2.541645"
                                 z3="0.119834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.689447"
                                 y3="2.111946"
                                 z3="1.060926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.924139"
                                 y3="-1.376118"
                                 z3="-1.537593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.170842"
                                 y3="2.258608"
                                 z3="1.091688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.43017"
                                 y3="-1.26171"
                                 z3="-1.447032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.561022"
                                 y3="0.570967"
                                 z3="-0.145536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" 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="C12H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2S/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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">0.8509197 0.3158468 0.2628215</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= 7776 LenP2D= 25172.</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= 9.40D-04 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= 193 193 193 193 193 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">-1067.76410223855</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.93752979873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173427560184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.00553572037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.931994078367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.90918759562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.903651875256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.25621048763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347022892009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.80491158546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.451298902178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.34584352391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540931938458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.38825502971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042411505801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39923222012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010977190406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39975175541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000519535287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39985837581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106620399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39987989191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021516106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980899045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070901467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980098273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008007714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980955279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008570059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980963775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980975093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980980973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980981199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980981217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980981221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.39980981221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1068.39980981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063966035800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.976911472238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.609474901537e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   402653184 MDV=   208439706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439706 LenY=   208400061</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= 402652672 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=198023967.</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= 6.51D+02 1.75D+01.</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= 2.66D+02 2.59D+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= 1.25D+00 1.54D-01.</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= 6.67D-04 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 7.57D-08 2.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 9.81D-12 2.55D-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= 2.31D-15 6.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 449 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 177.98 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">248.723 16.898 169.082 -4.105 16.793 116.140</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.279 56.875 402.132 -42.873 45.456 281.618</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">PT1839.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T06:31:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.27886 -18.76729 -18.76581 -14.04307 -9.95798 -9.95075 -9.95043 -9.93622 -9.93313 -9.91551 -9.91425 -9.91239 -9.91104 -9.91015 -9.90883 -9.90815 -7.87122 -5.89146 -5.88960 -5.88748 -0.96465 -0.87539 -0.86033 -0.78295 -0.76433 -0.72039 -0.68721 -0.68244 -0.66005 -0.62906 -0.59484 -0.58831 -0.55238 -0.53284 -0.48207 -0.47146 -0.46123 -0.44541 -0.43478 -0.42863 -0.41550 -0.41059 -0.39695 -0.38970 -0.38833 -0.37973 -0.37519 -0.37358 -0.36112 -0.35204 -0.34193 -0.33366 -0.32658 -0.32089 -0.30857 -0.26693 -0.25320 -0.24379 -0.24228 -0.23436 -0.23045 -0.22042 -0.19803</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.11383 -0.05533 -0.04203 -0.03666 -0.02018 0.00478 0.01844 0.06826 0.08025 0.08225 0.09220 0.09942 0.10930 0.11499 0.12264 0.12641 0.12989 0.13329 0.13828 0.14059 0.15510 0.16030 0.16440 0.17247 0.18200 0.19566 0.20224 0.20552 0.21353 0.21936 0.23957 0.24488 0.25404 0.26556 0.26983 0.27309 0.28167 0.28935 0.29522 0.31394 0.31530 0.32583 0.33619 0.34202 0.34943 0.35210 0.36278 0.36510 0.37702 0.38847 0.39109 0.40008 0.40503 0.41012 0.41895 0.42273 0.43361 0.44803 0.46115 0.46626 0.47440 0.48168 0.48905 0.50437 0.51953 0.56288 0.57050 0.58587 0.60319 0.60680 0.61686 0.62836 0.63637 0.65657 0.68005 0.70073 0.71683 0.73343 0.76627 0.77728 0.80769 0.82703 0.83686 0.84495 0.86155 0.88161 0.90687 0.91684 0.92096 0.93487 0.95072 0.96672 0.98691 0.99817 1.00946 1.03370 1.05076 1.05552 1.08843 1.12182 1.12792 1.14120 1.14722 1.18187 1.18945 1.21444 1.24792 1.28706 1.30764 1.32268 1.37849 1.41397 1.48133 1.50215 1.61492 5.09314 5.13741 5.15704 7.34896 22.29044 22.41100 22.54144 22.55068 22.57359 22.60589 22.61415 22.62903 22.63611 22.67506 22.74445 22.76811 31.54902 41.42202 41.44774 191.57813</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">0.971797 -0.523188 -0.532088 -0.363452 -0.699765 -0.521243 0.271405 0.260647 0.395342 -0.797192 -0.815071 -0.322353 -0.332720 -0.234072 -0.218101 -0.240338 0.273119 0.297032 0.254461 0.258676 0.232062 0.234071 0.241498 0.237747 0.233173 0.232603 0.247475 0.267710 0.226996 0.232096 0.231673</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">0.971797 -0.523188 -0.532088 -0.363452 -0.129614 -0.008107 0.271405 0.260647 0.395342 -0.089561 -0.111548 -0.074878 -0.065010 -0.007076 0.013995 -0.008665</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.88787930e-01 1.65638047e+00 -1.00790326e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.48722767e+02 1.68976795e+01 1.69082011e+02 -4.10456344e+00 1.67933493e+01 1.16140001e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8663 -5.9163 -0.0024 -0.0019 -0.0010 1.7502 47.5675 51.5671 71.0787</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"
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               <property dictRef="cc:thermochemistry">
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               </property>
               <property>
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                  </module>
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                        id="a2"
                        x3="0.999556"
                        y3="-2.188138"
                        z3="-1.082883"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.204414"
                        y3="-2.426151"
                        z3="1.465663"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.041685"
                        y3="0.305261"
                        z3="0.314131"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.278675"
                        y3="-0.939491"
                        z3="1.227614"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.795787"
                        y3="0.955686"
                        z3="-0.732035"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.949127"
                        y3="0.160671"
                        z3="0.430391"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29402"
                        y3="0.99873"
                        z3="-0.427812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.461883"
                        y3="0.358964"
                        z3="0.146292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.446339"
                        y3="0.197339"
                        z3="0.703515"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.984957"
                        y3="2.069177"
                        z3="-1.256461"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.100371"
                        y3="0.857767"
                        z3="-1.025906"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.26032"
                        y3="-0.086378"
                        z3="1.238983"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.507081"
                        y3="0.937816"
                        z3="-1.083878"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.664702"
                        y3="-0.027974"
                        z3="1.158192"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.295852"
                        y3="0.490823"
                        z3="0.001573"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.910289"
                        y3="-1.83978"
                        z3="1.323899"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.905534"
                        y3="-0.624899"
                        z3="2.216428"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.43084"
                        y3="1.999229"
                        z3="-0.814462"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.657458"
                        y3="0.488445"
                        z3="-1.736081"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.6483"
                        y3="0.154485"
                        z3="1.791527"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.928508"
                        y3="1.108459"
                        z3="0.318016"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.950255"
                        y3="-0.678214"
                        z3="0.247958"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.775584"
                        y3="3.07839"
                        z3="-0.8486"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5999"
                        y3="2.058487"
                        z3="-2.29452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.076711"
                        y3="1.94439"
                        z3="-1.310803"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.509669"
                        y3="1.186189"
                        z3="-1.886792"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.763376"
                        y3="-0.473922"
                        z3="2.132367"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.989097"
                        y3="1.337715"
                        z3="-1.98299"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.268484"
                        y3="-0.380313"
                        z3="2.001393"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.388505"
                        y3="0.545513"
                        z3="-0.052827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" 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/c1-10-8-13(12-6-4-3-5-7-12)16(14,15)9-11(10)2/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,16,14,15,12,13,6,5,8,7,9,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31SO1O1NCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s7;s8;s9;s9;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
