<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292706</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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="0.51301"
                        y3="1.97376"
                        z3="-1.62195"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.6488"
                        y3="-1.65793"
                        z3="0.33148"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.60328"
                        y3="1.66756"
                        z3="1.66415"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.81299"
                        y3="0.49401"
                        z3="0.16042"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.05968"
                        y3="0.50954"
                        z3="-0.65345"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.94366"
                        y3="-0.28767"
                        z3="1.42075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.51469"
                        y3="-0.93544"
                        z3="-0.90975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.42592"
                        y3="-1.71024"
                        z3="1.08816"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67696"
                        y3="1.0839"
                        z3="-0.2368"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.57838"
                        y3="1.04357"
                        z3="0.62578"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.71837"
                        y3="0.23321"
                        z3="0.12935"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61282"
                        y3="-0.63159"
                        z3="-0.97074"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94542"
                        y3="0.35431"
                        z3="0.80703"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.72245"
                        y3="-1.37588"
                        z3="-1.37953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0514"
                        y3="-0.3893"
                        z3="0.39282"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.93982"
                        y3="-1.25501"
                        z3="-0.70071"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.83925"
                        y3="1.07672"
                        z3="-0.09297"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.90844"
                        y3="1.05045"
                        z3="-1.62088"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.99138"
                        y3="-0.31107"
                        z3="1.99367"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.68814"
                        y3="0.22615"
                        z3="2.07736"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.82054"
                        y3="-1.47855"
                        z3="-1.57496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.5419"
                        y3="-0.97841"
                        z3="-1.3182"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.73052"
                        y3="-2.26601"
                        z3="1.99498"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.66964"
                        y3="-2.2863"
                        z3="0.52668"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.67431"
                        y3="-0.7220"
                        z3="-1.52066"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.02143"
                        y3="1.03901"
                        z3="1.65724"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64095"
                        y3="-2.04382"
                        z3="-2.2360"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.00083"
                        y3="-0.29089"
                        z3="0.91738"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.80436"
                        y3="-1.83352"
                        z3="-1.02706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 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 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C12H13NO2S"/>
               <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/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,11,10,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,14.1,16.1/rA:29S1OO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s3s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;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-8844.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=000292706.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">000292706</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 7 8 10 5 6 9 7 17 18 8 19 20 21 22 23 24 10 11 12 13 14 25 15 26 16 27 16 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.6545 1.4424 1.439 1.2117 1.4889 1.4888 1.3403 1.5365 1.1152 1.1187 1.5385 1.1116 1.1178 1.1042 1.1063 1.1063 1.1041 1.5237 1.4841 1.4033 1.407 1.3973 1.0915 1.3956 1.0943 1.3991 1.0892 1.3992 1.0892 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 1 1 4 3 3 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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="52">8 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 4 10 10 9 11 11 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">113.0587 113.2486 122.8968 123.8052 109.2289 108.4157 111.3807 110.8028 110.5196 106.4536 109.2679 111.8496 108.3235 111.1311 110.0764 106.1115 110.7965 109.2982 102.2353 112.1408 111.9066 110.0099 110.2706 102.4323 109.4907 111.9383 112.1891 110.0789 124.6693 113.9885 121.2591 119.2381 123.5075 117.2536 122.7474 117.5022 119.7504 119.8607 120.7085 119.4269 120.154 119.2524 120.5933 120.2009 119.8207 119.9751 119.8959 119.9814 120.1219 120.136 119.9286 119.9349</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 3 3 9 9 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 21 22 6 23 24 7 17 18 7 17 18 8 19 20 8 19 20 1 10 1 10 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 3 11 3 11 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">58.903 -65.1625 178.2917 -59.1999 -178.4917 64.7033 54.1118 -66.7238 176.4717 -123.4171 115.7473 -1.0572 -54.6955 -178.1736 65.2272 122.8075 -0.6707 -117.2698 -3.5875 179.9309 179.1451 2.6635 -54.3329 68.092 -167.7278 65.0357 -172.5394 -48.3593 -177.2079 -54.7831 69.3971 55.3119 168.6509 -67.0163 179.2143 -67.4466 56.8861 -63.5266 49.8125 174.1452 -107.5088 72.1728 69.3244 -110.9941 -170.7083 9.2715 9.6249 -170.3953 179.4162 -1.3009 -0.5632 178.7197 -179.551 0.6626 0.4295 -179.357 0.4027 179.7478 -178.8894 0.4556 -0.1324 -179.7958 179.6512 -0.0123 -0.1048 179.6447 -179.4489 0.3007 -0.0308 -179.7804 179.6321 -0.1174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 40277 LenC2= 7293 LenP2D= 23983.</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= 194 RedAO= T EigKep= 9.34D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 8 out of a maximum of 164</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="81">0.00360 0.00584 0.00689 0.00978 0.01137 0.01570 0.01756 0.01999 0.02067 0.02078 0.02101 0.02103 0.02112 0.02113 0.02127 0.02447 0.03196 0.03357 0.04081 0.04287 0.04967 0.05042 0.05438 0.05661 0.06181 0.06281 0.08838 0.08894 0.09007 0.09067 0.10886 0.11613 0.11758 0.13287 0.15793 0.15992 0.16000 0.16002 0.16003 0.16592 0.16727 0.20879 0.22000 0.22030 0.23349 0.23878 0.24809 0.25001 0.25454 0.27494 0.27940 0.28443 0.30419 0.31708 0.31784 0.32032 0.32264 0.32425 0.32926 0.32994 0.33084 0.33217 0.33235 0.34260 0.34325 0.34786 0.34908 0.34911 0.35185 0.38177 0.38275 0.40724 0.41473 0.42026 0.43397 0.45113 0.45508 0.45907 0.46933 0.57683 0.84298</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.94425241D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00236091 0.00000469 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000267 0.00000072 0.00000072</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">3.24859 2.78447 2.77745 2.40385 2.80322 2.80988 2.57639 2.91048 2.09266 2.08658 2.91648 2.07965 2.09157 2.09963 2.08177 2.08241 2.10109 2.88241 2.82297 2.68587 2.68802 2.66491 2.06900 2.66116 2.06954 2.67452 2.06992 2.67682 2.06991 2.07081 1.92001 1.97564 2.13475 2.17211 1.91686 1.89021 1.88900 1.91970 1.94685 1.90007 1.91340 1.92496 1.89122 1.92979 1.91807 1.88583 1.94206 1.91779 1.84277 1.91845 1.93087 1.91053 1.94263 1.84463 1.92068 1.92782 1.91647 1.91039 2.20415 2.01055 2.06254 2.06164 2.13304 2.08819 2.13724 2.05989 2.08492 2.09610 2.09073 2.09607 2.09960 2.06442 2.11916 2.09710 2.09317 2.09286 2.09425 2.09449 2.09445 2.09437 2.09386 2.09495 1.02930 -1.09957 3.12497 -1.03048 -3.12393 1.09826 0.94426 -1.15249 3.07342 -2.23532 1.95112 -0.10616 -0.94319 -3.07209 1.15013 2.23733 0.10844 -1.95253 0.02223 -2.99628 3.12148 0.10297 -0.97574 1.15275 -3.01845 1.10299 -3.05170 -0.93972 -3.07005 -0.94156 1.17042 0.97682 3.02028 -1.15436 3.10282 -1.13690 0.97165 -1.10002 0.94344 3.05199 -1.87963 1.23570 1.15238 -2.01548 -3.01657 0.07346 0.15241 -3.04075 3.08746 -0.07990 -0.00185 3.11398 -3.09674 0.04589 -0.00512 3.13750 0.00666 3.13693 -3.10908 0.02118 0.00725 -3.13348 -3.13541 0.00705 -0.00455 3.13399 -3.13482 0.00372 -0.00242 -3.14095 3.13831 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00019 0.00003 0.00002 0.00020 -0.00002 -0.00007 0.00010 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00015 0.00007 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 0.00001 -0.00008 0.00006 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00007 0.00001 -0.00007 0.00008 0.00001 -0.00009 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00002 -0.00004 0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">0.00009 0.00007 0.00004 0.00012 -0.00001 -0.00005 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00007 -0.00006 0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00011 0.00003 0.00002 -0.00007 0.00003 -0.00001 -0.00007 -0.00001 0.00005 0.00000 -0.00002 -0.00006 0.00000 -0.00002 0.00007 0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00004 0.00001 -0.00006 -0.00002 0.00000 0.00006 0.00001 -0.00011 -0.00008 0.00002 0.00004 -0.00006 0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00007 -0.00004 -0.00006 -0.00008 -0.00009 -0.00004 -0.00068 -0.00068 -0.00064 0.00007 0.00015 0.00015 0.00068 0.00076 0.00076 0.00022 0.00051 -0.00045 -0.00015 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00006 0.00004 0.00001 0.00006 0.00009 0.00003 -0.00005 -0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00074 -0.00096 -0.00100 -0.00123 -0.00055 -0.00056 -0.00032 -0.00033 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00037 0.00010 -0.00011 0.00019 0.00003 -0.00014 0.00016 -0.00027 0.00008 0.00013 -0.00020 0.00003 0.00003 0.00002 -0.00004 -0.00005 0.00007 0.00049 0.00002 0.00005 0.00006 0.00002 0.00002 0.00005 0.00003 0.00009 0.00003 0.00009 0.00004 0.00004 -0.00050 0.00046 -0.00022 -0.00040 0.00055 0.00002 -0.00007 0.00003 0.00010 -0.00064 0.00011 -0.00015 -0.00020 -0.00018 0.00059 -0.00017 0.00035 -0.00029 0.00011 -0.00001 -0.00006 -0.00011 0.00048 0.00013 -0.00015 -0.00036 0.00004 -0.00014 0.00035 0.00010 -0.00012 -0.00005 0.00006 -0.00001 0.00004 -0.00007 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00018 -0.00021 0.00000 -0.00034 -0.00025 -0.00007 -0.00175 -0.00212 -0.00133 -0.00605 -0.00642 -0.00563 0.00156 0.00181 0.00222 0.00596 0.00621 0.00662 0.00331 -0.00002 -0.00146 -0.00479 0.00093 0.00079 0.00061 0.00131 0.00117 0.00099 0.00059 0.00045 0.00027 -0.00014 0.00008 -0.00030 -0.00038 -0.00015 -0.00054 -0.00032 -0.00010 -0.00048 0.00149 0.00155 0.00448 0.00454 0.00029 -0.00060 0.00023 -0.00066 -0.00034 0.00007 0.00057 0.00098 0.00045 0.00033 -0.00042 -0.00053 -0.00024 -0.00018 -0.00065 -0.00059 -0.00006 -0.00012 0.00005 -0.00001 -0.00024 -0.00004 -0.00030 -0.00010 0.00039 0.00019 0.00045 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00047 0.00017 -0.00007 0.00031 0.00002 -0.00019 0.00018 -0.00030 0.00007 0.00011 -0.00021 0.00003 0.00001 0.00003 -0.00005 -0.00007 0.00009 0.00042 -0.00004 0.00007 0.00009 0.00003 0.00004 0.00007 0.00003 0.00012 0.00005 0.00013 0.00005 0.00005 -0.00061 0.00049 -0.00020 -0.00048 0.00058 0.00001 -0.00014 0.00002 0.00016 -0.00064 0.00009 -0.00022 -0.00020 -0.00020 0.00066 -0.00014 0.00037 -0.00031 0.00015 -0.00003 -0.00009 -0.00011 0.00052 0.00016 -0.00014 -0.00043 0.00002 -0.00015 0.00041 0.00011 -0.00023 -0.00012 0.00009 0.00003 -0.00002 -0.00002 0.00000 0.00004 -0.00008 0.00004 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00017 -0.00018 0.00002 -0.00041 -0.00028 -0.00013 -0.00183 -0.00221 -0.00137 -0.00673 -0.00711 -0.00627 0.00163 0.00195 0.00237 0.00664 0.00697 0.00738 0.00353 0.00049 -0.00191 -0.00494 0.00095 0.00079 0.00058 0.00133 0.00118 0.00096 0.00064 0.00049 0.00027 -0.00008 0.00017 -0.00027 -0.00043 -0.00017 -0.00061 -0.00030 -0.00005 -0.00049 0.00075 0.00059 0.00348 0.00331 -0.00026 -0.00116 -0.00009 -0.00099 -0.00034 0.00005 0.00057 0.00096 0.00047 0.00032 -0.00041 -0.00055 -0.00025 -0.00020 -0.00065 -0.00060 -0.00008 -0.00014 0.00007 0.00001 -0.00024 -0.00004 -0.00028 -0.00009 0.00040 0.00020 0.00046 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">3.24905 2.78464 2.77737 2.40416 2.80325 2.80969 2.57657 2.91018 2.09273 2.08669 2.91627 2.07968 2.09158 2.09966 2.08172 2.08234 2.10119 2.88283 2.82293 2.68594 2.68812 2.66495 2.06904 2.66123 2.06957 2.67465 2.06997 2.67695 2.06997 2.07086 1.91940 1.97613 2.13455 2.17164 1.91744 1.89022 1.88885 1.91973 1.94700 1.89943 1.91349 1.92474 1.89102 1.92959 1.91873 1.88569 1.94243 1.91748 1.84293 1.91842 1.93078 1.91042 1.94315 1.84479 1.92054 1.92740 1.91650 1.91024 2.20456 2.01066 2.06231 2.06152 2.13313 2.08822 2.13722 2.05987 2.08492 2.09615 2.09065 2.09611 2.09959 2.06446 2.11913 2.09707 2.09314 2.09292 2.09425 2.09445 2.09449 2.09437 2.09387 2.09494 1.02913 -1.09974 3.12499 -1.03089 -3.12421 1.09813 0.94243 -1.15469 3.07205 -2.24205 1.94402 -0.11243 -0.94157 -3.07013 1.15250 2.24397 0.11540 -1.94515 0.02576 -2.99579 3.11957 0.09803 -0.97479 1.15354 -3.01787 1.10433 -3.05053 -0.93876 -3.06941 -0.94108 1.17069 0.97673 3.02045 -1.15463 3.10240 -1.13707 0.97104 -1.10033 0.94339 3.05150 -1.87887 1.23628 1.15586 -2.01217 -3.01683 0.07229 0.15232 -3.04174 3.08712 -0.07984 -0.00128 3.11494 -3.09627 0.04621 -0.00552 3.13695 0.00641 3.13673 -3.10973 0.02059 0.00717 -3.13362 -3.13534 0.00706 -0.00478 3.13395 -3.13510 0.00363 -0.00202 -3.14075 3.13877 0.00004</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">0.000202 0.000037 0.008925 0.002360</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">-1.264595e-06</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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 7 8 10 5 6 9 7 17 18 8 19 20 21 22 23 24 10 11 12 13 14 25 15 26 16 27 16 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7191 1.4735 1.4698 1.2721 1.4834 1.4869 1.3634 1.5402 1.1074 1.1042 1.5433 1.1005 1.1068 1.1111 1.1016 1.102 1.1119 1.5253 1.4939 1.4213 1.4224 1.4102 1.0949 1.4082 1.0952 1.4153 1.0954 1.4165 1.0954 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 1 1 4 3 3 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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="52">8 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 4 10 10 9 11 11 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">110.0085 113.1958 122.3124 124.4528 109.828 108.3011 108.2315 109.9909 111.5461 108.8657 109.6295 110.2923 108.3588 110.569 109.8971 108.0503 111.2716 109.8812 105.583 109.919 110.6304 109.4653 111.3046 105.6893 110.0467 110.4561 109.8059 109.4571 126.2885 115.1961 118.1746 118.1235 122.2143 119.6444 122.4547 118.0231 119.4571 120.0979 119.7897 120.0958 120.2983 118.2827 121.4189 120.1547 119.93 119.9121 119.9915 120.0052 120.0033 119.9985 119.9695 120.0317</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 3 3 9 9 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 21 22 6 23 24 7 17 18 7 17 18 8 19 20 8 19 20 1 10 1 10 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 3 11 3 11 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">58.9748 -63.0006 179.0476 -59.042 -178.9878 62.9259 54.102 -66.0326 176.0938 -128.0742 111.7911 -6.0824 -54.0409 -176.0176 65.8976 128.1897 6.2129 -111.8718 1.2737 -171.6742 178.8477 5.8998 -55.9058 66.0477 -172.9447 63.1968 -174.8497 -53.8421 -175.901 -53.9476 67.0601 55.9675 173.049 -66.1399 177.7786 -65.1398 55.6712 -63.0266 54.0549 174.866 -107.6947 70.8001 66.0266 -115.4786 -172.8366 4.2088 8.7324 -174.2222 176.8987 -4.5777 -0.1058 178.4178 -177.43 2.629 -0.2933 179.7658 0.3817 179.7327 -178.1374 1.2136 0.4153 -179.535 -179.6457 0.404 -0.2606 179.5642 -179.6117 0.2131 -0.1385 -179.9632 179.8117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.513012"
                                 y3="1.973763"
                                 z3="-1.621946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.648804"
                                 y3="-1.657932"
                                 z3="0.331484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.603275"
                                 y3="1.667564"
                                 z3="1.664148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.812992"
                                 y3="0.494011"
                                 z3="0.160421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.05968"
                                 y3="0.509535"
                                 z3="-0.653447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.94366"
                                 y3="-0.28767"
                                 z3="1.420754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.514691"
                                 y3="-0.935443"
                                 z3="-0.909747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.425915"
                                 y3="-1.710237"
                                 z3="1.088156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.67696"
                                 y3="1.083896"
                                 z3="-0.236804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.578381"
                                 y3="1.043566"
                                 z3="0.625782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.718366"
                                 y3="0.233214"
                                 z3="0.129349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.612823"
                                 y3="-0.631587"
                                 z3="-0.970742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.945418"
                                 y3="0.354308"
                                 z3="0.807026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.722453"
                                 y3="-1.375882"
                                 z3="-1.379529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.051404"
                                 y3="-0.389299"
                                 z3="0.392818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.939816"
                                 y3="-1.255005"
                                 z3="-0.700713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.839247"
                                 y3="1.076721"
                                 z3="-0.092965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.908438"
                                 y3="1.05045"
                                 z3="-1.620881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.991378"
                                 y3="-0.311066"
                                 z3="1.993667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.688139"
                                 y3="0.226154"
                                 z3="2.077358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.820535"
                                 y3="-1.478547"
                                 z3="-1.574958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.541896"
                                 y3="-0.978408"
                                 z3="-1.318197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.730517"
                                 y3="-2.266006"
                                 z3="1.994978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.669637"
                                 y3="-2.286302"
                                 z3="0.526676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.674306"
                                 y3="-0.721997"
                                 z3="-1.520656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.021427"
                                 y3="1.039014"
                                 z3="1.657241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.640948"
                                 y3="-2.043816"
                                 z3="-2.235999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.00083"
                                 y3="-0.290886"
                                 z3="0.917383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.804357"
                                 y3="-1.833516"
                                 z3="-1.027057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 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 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,11,10,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,14.1,16.1/rA:29S1OO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s3s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7963861 0.2980712 0.2788329</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="194">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">0.74102 1.22738 0.97737 1.00871 1.06330 0.89357 1.80799 1.79618 1.79320 0.20990 0.21230 0.21288 0.81528 0.65584 0.61736 0.89127 0.60208 0.42678 1.13234 0.85941 0.94630 0.88081 1.10725 1.27577 1.05179 0.31787 0.43639 0.21830 1.13245 0.85919 0.97322 0.85253 1.30920 1.03558 1.05903 0.42593 0.29675 0.22643 1.15922 0.83105 0.82929 0.65786 0.98528 1.08694 1.00113 0.04085 0.29653 0.10959 1.17429 0.81421 0.73282 0.62543 0.80673 0.91385 0.92256 0.09503 0.09271 0.18249 1.17430 0.81418 0.73350 0.64053 0.97145 0.86168 0.80877 0.20283 0.07310 0.08978 1.17438 0.81418 0.74835 0.59245 0.97479 0.85028 0.77632 0.21958 0.07665 0.08139 1.17438 0.81418 0.74772 0.59286 0.79703 0.90545 0.90048 0.10627 0.10218 0.16499 1.17441 0.81385 0.76542 0.58922 0.87482 0.79908 0.90636 0.19266 0.20691 0.12855 1.17452 0.81364 0.78977 0.33703 0.91783 0.77333 0.81866 0.07848 0.12070 0.07607 1.17433 0.81384 0.75755 0.42103 0.90213 0.84293 0.87920 -0.09347 0.05448 -0.08368 1.17438 0.81393 0.75624 0.55713 0.93577 0.82566 0.85832 0.15535 0.11347 0.13122 1.17437 0.81400 0.75488 0.54750 0.90593 0.83687 0.87637 0.05395 0.19300 0.20491 1.17438 0.81411 0.75587 0.51051 0.90732 0.84163 0.87600 -0.02376 0.19621 0.18941 1.17438 0.81411 0.75523 0.52264 0.93224 0.82873 0.86283 0.13979 0.10715 0.09512 1.17441 0.81411 0.75939 0.52054 0.92575 0.82941 0.85564 0.10292 0.16368 0.08484 0.50641 0.25349 0.49552 0.24855 0.50622 0.24260 0.50567 0.25447 0.51514 0.27757 0.51263 0.25558 0.51261 0.25726 0.51504 0.28129 0.51596 0.22885 0.51154 0.21412 0.51844 0.24718 0.51835 0.24402 0.51808 0.24506</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4082 -3.9195 -0.0237</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9407</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.0013 -110.0778 -100.8368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7062 -1.5530 3.1218</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9707 -10.1058 -0.8649 7.7062 -1.5530 3.1218</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.9794 -33.4992 36.1217 -17.3894 8.3104 2.1146 5.5450 -29.6023 7.5835 -6.3298</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3610.6647 -1084.7069 -808.2873 206.8502 -153.1009 24.4189 48.4758 -11.1767 40.4728 -851.2711 -723.9411 -310.6316 75.0215 14.7569 -2.6836</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="0.553991"
                                 y3="1.925212"
                                 z3="-1.819163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.85812"
                                 y3="-1.600392"
                                 z3="0.471115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.526496"
                                 y3="1.646739"
                                 z3="1.594804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.822986"
                                 y3="0.412517"
                                 z3="0.101694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.129164"
                                 y3="0.527606"
                                 z3="-0.591946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.900032"
                                 y3="-0.357217"
                                 z3="1.371546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.73312"
                                 y3="-0.87319"
                                 z3="-0.804305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.538512"
                                 y3="-1.736542"
                                 z3="1.103806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.690297"
                                 y3="1.003115"
                                 z3="-0.374729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.554643"
                                 y3="0.988834"
                                 z3="0.50645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.768316"
                                 y3="0.241801"
                                 z3="0.058643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.761732"
                                 y3="-0.613791"
                                 z3="-1.076264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.949292"
                                 y3="0.353535"
                                 z3="0.843593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.917918"
                                 y3="-1.345955"
                                 z3="-1.416654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.104728"
                                 y3="-0.372584"
                                 z3="0.496013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.091443"
                                 y3="-1.225696"
                                 z3="-0.634709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.804326"
                                 y3="1.139556"
                                 z3="0.037323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.965903"
                                 y3="1.048563"
                                 z3="-1.551707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.896806"
                                 y3="-0.473827"
                                 z3="1.808639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.521971"
                                 y3="0.213129"
                                 z3="2.087732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.102123"
                                 y3="-1.4544"
                                 z3="-1.510371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.757056"
                                 y3="-0.79794"
                                 z3="-1.203642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.716162"
                                 y3="-2.269269"
                                 z3="2.051942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.867065"
                                 y3="-2.343544"
                                 z3="0.458113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.864148"
                                 y3="-0.684098"
                                 z3="-1.699269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.931805"
                                 y3="1.015266"
                                 z3="1.716042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.911177"
                                 y3="-2.001165"
                                 z3="-2.294411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.01387"
                                 y3="-0.277088"
                                 z3="1.09945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.990369"
                                 y3="-1.790577"
                                 z3="-0.906132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,11,10,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,14.1,16.1/rA:29S1OO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s3s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.347198 0.000000 3.591681 5.570582 0.000000 2.754684 2.886182 3.045119 0.000000 3.176614 2.487941 4.404337 1.483402 0.000000 4.147521 2.488045 3.154951 1.486926 2.479713 0.000000 4.355210 1.473480 5.500008 2.474366 1.540158 2.891499 0.000000 5.088272 1.469762 4.591507 2.476825 2.889777 1.543334 2.411089 0.000000 1.719079 4.186741 2.402894 1.363367 2.494266 2.522585 3.600531 3.620454 0.000000 2.741231 5.116426 1.272064 2.479736 3.871645 2.930131 4.854907 4.165587 1.525305 0.000000 3.428285 5.934693 2.423997 3.595615 4.948764 3.941993 5.679232 4.853346 2.610017 1.493852 0.000000 3.515822 5.911894 3.710850 3.910383 5.045613 4.412042 5.507689 4.950290 3.019765 2.555475 1.421300 0.000000 4.672626 7.092068 2.847215 4.829962 6.248096 4.929487 6.991069 5.878105 3.892669 2.500323 1.422440 2.455987 0.000000 4.787140 7.038686 4.872782 5.279563 6.384166 5.653698 6.695878 6.023114 4.429780 3.838573 2.453376 1.410212 2.828069 0.000000 5.687141 8.056990 4.253088 5.992468 7.370427 6.068273 7.960734 6.808996 5.063892 3.802193 2.455114 2.831937 1.408224 2.452399 0.000000 5.736830 8.034849 5.092196 6.181141 7.430549 6.377859 7.834335 6.873114 5.282066 4.326123 2.833938 2.448868 2.446193 1.415295 1.416512 0.000000 3.824719 2.774596 4.630227 2.111501 1.107387 2.765288 2.182785 3.318375 3.144135 4.386731 5.644534 5.940985 6.846843 7.313029 8.065365 8.269777 0.000000 2.580187 3.450337 4.738691 2.108209 1.104170 3.414338 2.200083 3.871850 2.562367 4.078458 5.065266 5.033884 6.419506 6.353842 7.497109 7.471229 1.798958 0.000000 4.362781 3.439113 2.562872 2.134731 3.427696 1.100505 3.877066 2.187793 2.644069 2.437576 3.267642 3.925567 4.050717 5.071020 5.171903 5.605165 3.767524 4.229747 0.000000 4.697659 2.772653 3.404609 2.114872 2.765548 1.106809 3.318259 2.183942 3.169041 3.545098 4.746008 5.389320 5.612692 6.656115 6.840305 7.295145 2.589764 3.760391 1.786327 0.000000 4.243832 2.125825 5.694388 2.778547 2.184625 3.309725 1.111077 2.689086 3.625737 4.838275 5.390740 4.955014 6.740134 6.021748 7.558744 7.250275 3.101138 2.507008 4.103752 4.007939 0.000000 5.045808 2.063207 6.459386 3.431890 2.186613 3.871487 1.101625 3.335750 4.524315 5.859276 6.727176 6.522632 8.056355 7.697462 9.033325 8.877082 2.490297 2.595949 4.907180 4.104998 1.806606 0.000000 6.103614 2.061669 5.104794 3.434124 3.870817 2.187453 3.337872 1.101962 4.549875 4.868464 5.512645 5.707698 6.358976 6.680309 7.248646 7.392606 4.106444 4.904760 2.567657 2.490239 3.674650 4.114472 0.000000 5.013226 2.125264 4.789943 2.779362 3.307419 2.186537 2.690316 1.111851 3.643973 4.119678 4.478792 4.302850 5.533545 5.235074 6.288754 6.160167 4.007747 4.093069 2.502232 3.101796 2.488147 3.674557 1.807423 0.000000 2.972203 5.277307 4.049410 3.415658 4.317514 4.144567 4.687386 4.532434 2.649036 2.785622 2.182902 1.094868 3.448283 2.176212 3.926533 3.441228 5.304348 4.206325 3.930723 5.158700 4.044793 5.644159 5.422450 3.855850 0.000000 5.047420 7.382045 2.489773 5.057417 6.503843 5.034782 7.371542 6.153994 4.182236 2.667342 2.167702 3.438004 1.095154 3.922926 2.188687 3.448580 6.943271 6.742570 4.109043 5.524966 7.274427 8.422046 6.542211 5.991089 4.339055 0.000000 5.258297 7.323396 5.841224 5.829192 6.766002 6.268136 6.902132 6.427831 5.067690 4.726327 3.445850 2.174836 3.923409 1.095355 3.444315 2.179218 7.771685 6.662770 5.802457 7.322934 6.088797 7.838323 7.115448 5.524961 2.505831 5.018268 0.000000 6.661044 8.992116 4.907445 6.943607 8.355678 6.919718 8.971591 7.692106 6.029066 4.673212 3.447629 3.927277 2.173852 3.444745 1.095351 2.181292 8.994197 8.512506 5.956320 7.616161 8.606194 10.052189 8.039243 7.213100 5.021820 2.526927 4.348799 0.000000 6.736516 8.957049 6.164088 7.231262 8.449822 7.397294 8.772185 7.792741 6.352721 5.421824 3.929755 3.440620 3.438713 2.180223 2.181988 1.095823 9.317856 8.472292 6.615333 8.331465 8.121979 9.802353 8.268613 7.013653 4.345004 4.357320 2.508925 2.512679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7953190 0.2819260 0.2631369</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= 191 191 192 192 192 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 40277 LenC2= 7249 LenP2D= 23753.</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= 194 RedAO= T EigKep= 1.02D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29.</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">-1067.14879067772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.97911959157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.169671086152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.22670161518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247582023615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.33019395739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103492342206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35015103926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019957081865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35736518189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007214142630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35891790175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001552719863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35915365365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235751903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35917440672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020753071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35917632268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001915960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951491457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338591885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951576976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000855191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951539738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000372376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951596873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951599723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951599869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951599928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35951599932</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">-1067.35951599931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1067.35951600</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063778086940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.885130006394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.564747723122e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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">1.60581225e-01 -1.54203662e+00 -9.31416702e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007742962 0.026975644 -0.037903124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017583518 -0.009764445 0.005578854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004435801 0.044305906 0.071807146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015239841 -0.013758791 0.011325795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005218670 0.009343998 -0.006090137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002542249 0.002793880 0.009971594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010318221 0.002012627 -0.002725587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002430560 -0.003190629 0.011163857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007594999 -0.008496550 0.010533672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014101434 -0.041626254 -0.057209095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000457897 0.007494909 0.000596002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007175109 -0.004713029 -0.005698905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000720 0.004960799 0.009160072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002715511 -0.006056793 -0.007670972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007516006 0.002273059 0.006183871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009574443 -0.006710865 -0.003893024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892259 -0.004664958 -0.000570481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005104973 -0.004022782 0.009515035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003572756 0.001127415 -0.006794182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002348024 -0.003724576 -0.004973731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003972941 0.001882600 -0.004863426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004411731 0.004661254 -0.005455523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007865646 0.001921283 0.001197324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006857934 -0.000263634 -0.000203435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002131824 0.001036615 -0.000696071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001559471 0.000678264 0.000339219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157039 -0.002765710 -0.003243829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003772769 0.000336330 0.001923307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003028394 -0.002045568 -0.001304224</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071807146</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014186425</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">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">-1067.37291812106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37336212654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000444005482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37334994233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012184209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37336582211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015879784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375397196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388149850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375385878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375489314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001034360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375534660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375556721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375557314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375557404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375557452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375557450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375557455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1067.37375557</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063037718243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.847345630764e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.546304646181e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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">
                  <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="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-88.050004 -18.782420 -18.765617 -14.072247 -10.004834 -9.993579 -9.965837 -9.964071 -9.959030 -9.951611 -9.931204 -9.925431 -9.924306 -9.921523 -9.920924 -9.919629 -7.651575 -5.674952 -5.668054 -5.662699 -0.962841 -0.957476 -0.902743 -0.792616 -0.737488 -0.730711 -0.700485 -0.689760 -0.651806 -0.626891 -0.594712 -0.574158 -0.560598 -0.534857 -0.511081 -0.486388 -0.449793 -0.448569 -0.445292 -0.440449 -0.426205 -0.416466 -0.405077 -0.392243 -0.387568 -0.383796 -0.381472 -0.363007 -0.352865 -0.345982 -0.332395 -0.328476 -0.322989 -0.311827 -0.308492 -0.280270 -0.244641 -0.240762 -0.230934 -0.223280 -0.203680 -0.185460 -0.110489 -0.073880 -0.050539 -0.015763 0.030764 0.059489 0.070765 0.084449 0.086296 0.093999 0.095501 0.105284 0.109140 0.118778 0.121601 0.128789 0.130705 0.144755 0.148151 0.150847 0.157889 0.167985 0.173687 0.182051 0.188844 0.198253 0.201767 0.213080 0.226306 0.234656 0.242284 0.251602 0.266066 0.271321 0.272562 0.276769 0.288789 0.303729 0.314157 0.323074 0.324327 0.328246 0.334075 0.339539 0.348277 0.350870 0.356778 0.360226 0.372534 0.378673 0.388277 0.391723 0.399837 0.410609 0.418179 0.425212 0.439488 0.444881 0.461573 0.483810 0.487601 0.496815 0.505119 0.520694 0.538280 0.561107 0.586016 0.593958 0.606429 0.614232 0.623280 0.646567 0.658504 0.679336 0.686722 0.699489 0.729335 0.743779 0.816867 0.821139 0.842281 0.852344 0.862483 0.872500 0.898189 0.910490 0.928818 0.937088 0.947457 0.961989 0.978777 1.005101 1.020922 1.041450 1.061139 1.078853 1.085272 1.101803 1.121656 1.130980 1.160506 1.174338 1.179897 1.204772 1.263450 1.270805 1.329398 1.403580 1.469145 1.480609 1.672174 1.714040 5.143001 5.187678 5.201194 7.444446 22.284156 22.437605 22.481896 22.520435 22.539626 22.549904 22.576877 22.591335 22.627557 22.662534 22.674125 22.759827 31.462265 41.497324 41.552746 191.684643</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">121.096086 29.118213 29.116842 22.046472 15.955137 15.955805 15.958505 15.958625 15.956821 15.956702 15.953806 15.956101 15.954340 15.955656 15.955665 15.954564 18.391847 17.450992 17.463617 17.469582 2.445588 2.454914 2.066718 1.515893 1.772194 1.539139 1.672254 1.624146 1.953207 1.587046 1.836128 1.647067 1.466380 1.584177 1.294647 1.131470 1.342880 1.449739 1.179876 1.550057 1.322970 1.476354 1.344944 1.408785 1.195735 1.312332 2.068857 1.399756 1.573934 1.196618 1.511159 1.413456 1.564816 1.510620 1.588676 2.051653 1.277685 1.239374 2.170427 2.276205 1.910353 1.965250 1.880182 1.849063 1.415876 1.759988 2.103926 2.108762 1.198639 1.347933 1.607156 1.560963 1.413646 1.632414 1.483466 1.261755 1.166789 1.397800 1.345847 1.446725 1.614763 1.354201 1.395988 1.511562 1.488913 1.162201 1.546226 1.105431 1.674884 1.223840 1.348317 1.386912 1.436366 1.405617 1.429835 1.618827 1.504230 1.633519 1.758865 2.021083 1.641722 1.418169 1.804291 1.735228 1.694653 2.052651 1.676696 1.956029 1.764798 1.991179 2.256892 1.702641 1.725270 1.996781 2.131037 2.056485 1.983262 2.013767 2.070916 2.128863 1.741254 2.282739 2.093173 2.154530 2.243705 2.135610 2.312241 2.537846 2.266960 2.278885 2.438922 3.034523 2.348106 2.203921 2.381133 2.584372 2.819372 2.442884 2.667469 2.339638 2.396633 2.743838 2.748329 2.714740 2.794147 2.910712 2.899172 2.899817 2.820895 2.913859 2.906706 2.879190 2.999387 2.925543 2.802161 3.063830 2.867023 2.751047 2.679230 2.773124 2.731508 2.799060 2.727589 2.736547 2.788608 2.788283 2.767290 2.802364 2.788719 3.999701 2.850617 2.909053 5.183945 5.220085 13.852316 13.867368 13.905257 29.728423 57.410151 57.406114 57.413005 57.411162 57.405292 57.399056 57.378219 57.395978 57.389680 57.391957 57.393967 57.380667 80.071088 105.847621 105.842238 495.190563</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.063037718243D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1823.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 20:24:30 2018</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.047579 -0.226240 -0.170312 0.002253 -0.360114 -0.370116 -0.308378 -0.305524 -0.451285 0.099965 0.331651 -0.321452 -0.361775 -0.241677 -0.232232 -0.230686 0.240098 0.255931 0.251172 0.239869 0.207292 0.231787 0.230136 0.203670 0.255185 0.274345 0.234379 0.237622 0.236856</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="57">-9.99358 -9.96584 -9.96407 -9.95903 -9.95161 -9.93120 -9.92543 -9.92431 -9.92152 -9.92092 -9.91963 -7.65157 -5.67495 -5.66805 -5.66270 -0.96284 -0.95748 -0.90274 -0.79262 -0.73749 -0.73071 -0.70049 -0.68976 -0.65181 -0.62689 -0.59471 -0.57416 -0.56060 -0.53486 -0.51108 -0.48639 -0.44979 -0.44857 -0.44529 -0.44045 -0.42621 -0.41647 -0.40508 -0.39224 -0.38757 -0.38380 -0.38147 -0.36301 -0.35286 -0.34598 -0.33240 -0.32848 -0.32299 -0.31183 -0.30849 -0.28027 -0.24464 -0.24076 -0.23093 -0.22328 -0.20368 -0.18546</array>
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                           <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>
                        </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="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">0.74106 1.22733 0.97794 1.00859 1.06889 0.89459 1.80800 1.79575 1.79158 0.21009 0.21248 0.21318 0.81229 0.64789 0.59559 0.91052 0.62841 0.43889 1.13243 0.85934 0.95129 0.90087 1.07019 1.27274 1.05661 0.30604 0.43847 0.25047 1.13256 0.85910 0.97684 0.88061 1.31120 1.01376 1.03148 0.44281 0.31387 0.24979 1.15924 0.83105 0.82992 0.66599 0.97458 1.08041 1.00642 0.04875 0.29833 0.11803 1.17428 0.81420 0.73577 0.61890 0.79398 0.91481 0.94238 0.07666 0.09395 0.19141 1.17430 0.81417 0.73633 0.62895 0.97342 0.86684 0.80666 0.19376 0.08006 0.09020 1.17441 0.81418 0.74597 0.60620 0.96847 0.85055 0.76956 0.20564 0.08339 0.08357 1.17440 0.81418 0.74508 0.60772 0.76198 0.90121 0.92615 0.08090 0.10821 0.17821 1.17453 0.81390 0.75983 0.62936 0.86015 0.77973 0.88311 0.18524 0.20766 0.11424 1.17462 0.81368 0.78704 0.39213 0.91325 0.75110 0.80193 0.05960 0.13551 0.06061 1.17437 0.81389 0.75581 0.44674 0.88954 0.83248 0.88049 -0.08925 0.07059 -0.10276 1.17441 0.81396 0.75620 0.57281 0.92634 0.81092 0.86419 0.14447 0.12166 0.13754 1.17440 0.81401 0.75557 0.55806 0.89448 0.82462 0.88389 0.05063 0.19539 0.20110 1.17441 0.81413 0.75583 0.52226 0.89553 0.83303 0.87888 -0.01658 0.19755 0.17765 1.17441 0.81414 0.75508 0.53340 0.92108 0.81878 0.86645 0.12958 0.11834 0.09597 1.17445 0.81413 0.75969 0.53387 0.91723 0.81800 0.85520 0.11554 0.16852 0.06966 0.50929 0.24670 0.50155 0.24413 0.51098 0.23752 0.50939 0.24334 0.51190 0.28421 0.51408 0.25341 0.51392 0.25396 0.51161 0.29054 0.51313 0.23045 0.51014 0.21338 0.51525 0.25263 0.51523 0.25030 0.51526 0.25048</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.016928 -0.238446 -0.212028 -0.012712 -0.356327 -0.364683 -0.301940 -0.298032 -0.407740 0.110544 0.328097 -0.322493 -0.352153 -0.232707 -0.227233 -0.226292 0.244005 0.254322 0.251503 0.247272 0.203890 0.232504 0.232121 0.197858 0.256421 0.276486 0.232120 0.234462 0.234254</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">-6.83325673e-03 -1.58758536e+00 1.24641025e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0174 -4.0352 0.0317</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0354</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.2779 -109.7897 -101.4053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.2834 -2.4728 3.3373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8797 -9.6321 -1.2477 8.2834 -2.4728 3.3373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-87.8533 -30.4564 47.6626 -17.8158 8.8239 1.1197 0.0773 -28.7626 11.3741 -5.8184</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3881.8864 -1041.7950 -853.7069 244.4064 -198.4815 21.1344 76.9580 -20.3665 73.9363 -890.9531 -777.1272 -310.8134 94.4877 11.1180 -1.9213</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">-1067.3737556</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.605E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.839E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.0888052,-7.1612045,-0.9276007,6.1584836,-1.8384399,2.4811756</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0068333 -1.5875854 0.0124641</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="0.55399115"
                        y3="1.92521235"
                        z3="-1.81916289">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000039642 0.000078928 -0.000180535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000043151 -0.000109015 0.000024244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000034557 0.000116381 0.000160966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000082698 -0.000266016 0.000058487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000046906 -0.000062952 -0.000020605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000036765 0.000010278 0.000060495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028044 0.000091872 0.000075497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000046167 0.000118303 -0.000028707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000112578 0.000136642 0.000040690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000025145 -0.000119628 0.000013403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000057914 0.000008375 -0.000099717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000247 -0.000011413 0.000005334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008964 -0.000002350 0.000009001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025168 -0.000016554 -0.000009439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000362 0.000006363 0.000009516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013624 -0.000017057 -0.000000992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006367 0.000033282 -0.000018615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005080 0.000018653 -0.000034997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009630 -0.000008783 -0.000021999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000019338 0.000057083 -0.000019456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008353 -0.000018562 -0.000000508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023841 -0.000000315 -0.000009072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000038869 0.000022686 0.000003072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004150 -0.000024215 -0.000007244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017708 -0.000018109 -0.000000257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006325 0.000005960 0.000000574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009572 -0.000017565 -0.000009077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009060 -0.000001870 0.000009439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010770 -0.000010400 -0.000009496</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8581198"
                        y3="-1.60039213"
                        z3="0.47111481"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.52649559"
                        y3="1.64673876"
                        z3="1.59480407"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.82298629"
                        y3="0.41251711"
                        z3="0.10169354"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.12916402"
                        y3="0.52760594"
                        z3="-0.59194636"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.90003169"
                        y3="-0.35721661"
                        z3="1.3715455"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.73311984"
                        y3="-0.87318984"
                        z3="-0.80430469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.53851178"
                        y3="-1.73654187"
                        z3="1.10380577"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.69029681"
                        y3="1.00311487"
                        z3="-0.37472941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.55464285"
                        y3="0.98883378"
                        z3="0.50644999"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.76831593"
                        y3="0.24180058"
                        z3="0.05864259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76173168"
                        y3="-0.61379074"
                        z3="-1.076264"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94929178"
                        y3="0.35353532"
                        z3="0.8435933"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91791832"
                        y3="-1.34595549"
                        z3="-1.41665414"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10472824"
                        y3="-0.37258422"
                        z3="0.49601251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.09144303"
                        y3="-1.22569648"
                        z3="-0.63470871"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.80432624"
                        y3="1.13955581"
                        z3="0.03732261"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.96590266"
                        y3="1.0485628"
                        z3="-1.55170748"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.89680572"
                        y3="-0.47382717"
                        z3="1.8086387"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.52197106"
                        y3="0.21312908"
                        z3="2.08773186"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.10212328"
                        y3="-1.45440045"
                        z3="-1.51037131"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.75705566"
                        y3="-0.7979403"
                        z3="-1.20364195"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.71616192"
                        y3="-2.26926871"
                        z3="2.05194236"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.86706457"
                        y3="-2.34354447"
                        z3="0.45811265"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.86414766"
                        y3="-0.6840981"
                        z3="-1.69926868"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.93180486"
                        y3="1.01526634"
                        z3="1.71604246"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.91117668"
                        y3="-2.00116496"
                        z3="-2.29441081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.01386997"
                        y3="-0.27708761"
                        z3="1.09944956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.99036891"
                        y3="-1.79057658"
                        z3="-0.90613184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,11,10,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,14.1,16.1/rA:29S1OO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s3s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292706</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13NO2S)]</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="0.55399"
                        y3="1.92521"
                        z3="-1.81916"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.85812"
                        y3="-1.60039"
                        z3="0.47112"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.5265"
                        y3="1.64674"
                        z3="1.5948"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.82299"
                        y3="0.41252"
                        z3="0.10169"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.12916"
                        y3="0.52761"
                        z3="-0.59195"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.90003"
                        y3="-0.35722"
                        z3="1.37155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.73312"
                        y3="-0.87319"
                        z3="-0.80431"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.53851"
                        y3="-1.73654"
                        z3="1.10381"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6903"
                        y3="1.00311"
                        z3="-0.37473"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.55464"
                        y3="0.98883"
                        z3="0.50645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.76832"
                        y3="0.2418"
                        z3="0.05864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76173"
                        y3="-0.61379"
                        z3="-1.07626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94929"
                        y3="0.35354"
                        z3="0.84359"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91792"
                        y3="-1.34596"
                        z3="-1.41665"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10473"
                        y3="-0.37258"
                        z3="0.49601"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.09144"
                        y3="-1.2257"
                        z3="-0.63471"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.80433"
                        y3="1.13956"
                        z3="0.03732"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9659"
                        y3="1.04856"
                        z3="-1.55171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.89681"
                        y3="-0.47383"
                        z3="1.80864"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.52197"
                        y3="0.21313"
                        z3="2.08773"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.10212"
                        y3="-1.4544"
                        z3="-1.51037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.75706"
                        y3="-0.79794"
                        z3="-1.20364"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.71616"
                        y3="-2.26927"
                        z3="2.05194"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.86707"
                        y3="-2.34354"
                        z3="0.45811"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.86415"
                        y3="-0.6841"
                        z3="-1.69927"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.93181"
                        y3="1.01527"
                        z3="1.71604"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.91118"
                        y3="-2.00116"
                        z3="-2.29441"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.01387"
                        y3="-0.27709"
                        z3="1.09945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.99037"
                        y3="-1.79058"
                        z3="-0.90613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C12H13NO2S"/>
               <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/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,11,10,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,14.1,16.1/rA:29S1OO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s3s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;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-9392.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=000292706-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">000292706</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000323 0.000074 0.043047 0.015936</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">-4.429242e-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">1170.6295058730</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="0.553991"
                                 y3="1.925212"
                                 z3="-1.819163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.85812"
                                 y3="-1.600392"
                                 z3="0.471115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.526496"
                                 y3="1.646739"
                                 z3="1.594804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.822986"
                                 y3="0.412517"
                                 z3="0.101694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.129164"
                                 y3="0.527606"
                                 z3="-0.591946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.900032"
                                 y3="-0.357217"
                                 z3="1.371546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.73312"
                                 y3="-0.87319"
                                 z3="-0.804305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.538512"
                                 y3="-1.736542"
                                 z3="1.103806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.690297"
                                 y3="1.003115"
                                 z3="-0.374729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.554643"
                                 y3="0.988834"
                                 z3="0.50645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.768316"
                                 y3="0.241801"
                                 z3="0.058643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.761732"
                                 y3="-0.613791"
                                 z3="-1.076264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.949292"
                                 y3="0.353535"
                                 z3="0.843593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.917918"
                                 y3="-1.345955"
                                 z3="-1.416654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.104728"
                                 y3="-0.372584"
                                 z3="0.496013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.091443"
                                 y3="-1.225696"
                                 z3="-0.634709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.804326"
                                 y3="1.139556"
                                 z3="0.037323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.965903"
                                 y3="1.048563"
                                 z3="-1.551707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.896806"
                                 y3="-0.473827"
                                 z3="1.808639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.521971"
                                 y3="0.213129"
                                 z3="2.087732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.102123"
                                 y3="-1.4544"
                                 z3="-1.510371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.757056"
                                 y3="-0.79794"
                                 z3="-1.203642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.716162"
                                 y3="-2.269269"
                                 z3="2.051942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.867065"
                                 y3="-2.343544"
                                 z3="0.458113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.864148"
                                 y3="-0.684098"
                                 z3="-1.699269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.931805"
                                 y3="1.015266"
                                 z3="1.716042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.911177"
                                 y3="-2.001165"
                                 z3="-2.294411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.01387"
                                 y3="-0.277088"
                                 z3="1.09945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.990369"
                                 y3="-1.790577"
                                 z3="-0.906132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,11,10,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,14.1,16.1/rA:29S1OO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s3s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.347198 0.000000 3.591681 5.570583 0.000000 2.754684 2.886182 3.045119 0.000000 3.176615 2.487941 4.404337 1.483402 0.000000 4.147521 2.488045 3.154952 1.486927 2.479713 0.000000 4.355210 1.473480 5.500009 2.474366 1.540159 2.891499 0.000000 5.088272 1.469762 4.591508 2.476825 2.889777 1.543334 2.411089 0.000000 1.719079 4.186741 2.402894 1.363367 2.494266 2.522586 3.600532 3.620454 0.000000 2.741231 5.116426 1.272064 2.479736 3.871646 2.930132 4.854907 4.165587 1.525305 0.000000 3.428285 5.934694 2.423996 3.595615 4.948764 3.941994 5.679233 4.853347 2.610017 1.493851 0.000000 3.515823 5.911895 3.710850 3.910383 5.045613 4.412043 5.507690 4.950290 3.019765 2.555475 1.421300 0.000000 4.672626 7.092068 2.847215 4.829962 6.248096 4.929487 6.991069 5.878106 3.892669 2.500323 1.422440 2.455986 0.000000 4.787139 7.038686 4.872781 5.279562 6.384166 5.653698 6.695878 6.023114 4.429780 3.838572 2.453376 1.410211 2.828068 0.000000 5.687141 8.056990 4.253087 5.992467 7.370427 6.068273 7.960735 6.808996 5.063892 3.802193 2.455114 2.831937 1.408223 2.452400 0.000000 5.736829 8.034849 5.092196 6.181141 7.430549 6.377859 7.834335 6.873114 5.282066 4.326123 2.833938 2.448867 2.446192 1.415295 1.416513 0.000000 3.824719 2.774596 4.630227 2.111501 1.107387 2.765288 2.182786 3.318375 3.144134 4.386731 5.644533 5.940985 6.846843 7.313028 8.065364 8.269777 0.000000 2.580187 3.450337 4.738691 2.108210 1.104170 3.414338 2.200083 3.871850 2.562367 4.078458 5.065266 5.033885 6.419506 6.353842 7.497109 7.471230 1.798958 0.000000 4.362781 3.439113 2.562872 2.134731 3.427696 1.100505 3.877066 2.187793 2.644069 2.437576 3.267642 3.925567 4.050717 5.071020 5.171903 5.605166 3.767524 4.229747 0.000000 4.697659 2.772653 3.404610 2.114872 2.765548 1.106809 3.318260 2.183942 3.169041 3.545099 4.746007 5.389321 5.612692 6.656114 6.840305 7.295145 2.589764 3.760391 1.786327 0.000000 4.243832 2.125825 5.694388 2.778547 2.184624 3.309725 1.111077 2.689086 3.625737 4.838274 5.390740 4.955013 6.740133 6.021747 7.558744 7.250275 3.101137 2.507008 4.103751 4.007939 0.000000 5.045808 2.063208 6.459387 3.431891 2.186613 3.871488 1.101625 3.335750 4.524315 5.859277 6.727177 6.522632 8.056356 7.697462 9.033326 8.877083 2.490297 2.595949 4.907180 4.104998 1.806606 0.000000 6.103614 2.061669 5.104794 3.434124 3.870817 2.187453 3.337872 1.101962 4.549875 4.868464 5.512645 5.707698 6.358976 6.680309 7.248646 7.392606 4.106444 4.904760 2.567657 2.490239 3.674650 4.114473 0.000000 5.013225 2.125263 4.789944 2.779361 3.307419 2.186536 2.690316 1.111851 3.643972 4.119678 4.478792 4.302851 5.533545 5.235074 6.288754 6.160167 4.007746 4.093069 2.502232 3.101796 2.488147 3.674557 1.807422 0.000000 2.972203 5.277308 4.049411 3.415658 4.317515 4.144568 4.687386 4.532435 2.649036 2.785622 2.182903 1.094868 3.448283 2.176212 3.926533 3.441228 5.304349 4.206326 3.930724 5.158701 4.044793 5.644160 5.422451 3.855850 0.000000 5.047420 7.382045 2.489773 5.057417 6.503842 5.034783 7.371543 6.153994 4.182236 2.667341 2.167701 3.438004 1.095153 3.922925 2.188686 3.448580 6.943271 6.742570 4.109043 5.524966 7.274426 8.422046 6.542211 5.991089 4.339054 0.000000 5.258297 7.323396 5.841224 5.829192 6.766002 6.268137 6.902132 6.427831 5.067691 4.726327 3.445851 2.174836 3.923408 1.095355 3.444315 2.179218 7.771685 6.662771 5.802458 7.322935 6.088797 7.838324 7.115449 5.524962 2.505831 5.018268 0.000000 6.661044 8.992116 4.907444 6.943607 8.355678 6.919718 8.971592 7.692106 6.029067 4.673212 3.447629 3.927277 2.173852 3.444745 1.095351 2.181292 8.994197 8.512506 5.956320 7.616161 8.606194 10.052190 8.039243 7.213101 5.021820 2.526927 4.348799 0.000000 6.736516 8.957050 6.164088 7.231261 8.449823 7.397294 8.772185 7.792741 6.352721 5.421824 3.929755 3.440620 3.438713 2.180224 2.181989 1.095823 9.317856 8.472293 6.615334 8.331465 8.121979 9.802354 8.268613 7.013654 4.345004 4.357320 2.508925 2.512680 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13NO2S</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="0.329933"
                                 y3="2.494387"
                                 z3="-0.532294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.764017"
                                 y3="-1.601208"
                                 z3="-0.372025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.643529"
                                 y3="0.511852"
                                 z3="2.300036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.682619"
                                 y3="0.263057"
                                 z3="0.350707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.965333"
                                 y3="0.74971"
                                 z3="-0.213473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.811274"
                                 y3="-1.036088"
                                 z3="1.06248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.588044"
                                 y3="-0.337542"
                                 z3="-1.109131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.466455"
                                 y3="-2.075991"
                                 z3="0.129089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.525758"
                                 y3="0.977855"
                                 z3="0.253208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.692018"
                                 y3="0.48644"
                                 z3="1.029151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.904688"
                                 y3="0.027097"
                                 z3="0.287513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.916261"
                                 y3="-0.144998"
                                 z3="-1.123283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.063682"
                                 y3="-0.305173"
                                 z3="1.042275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.068561"
                                 y3="-0.643476"
                                 z3="-1.765481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.215556"
                                 y3="-0.7948"
                                 z3="0.396871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.220353"
                                 y3="-0.966638"
                                 z3="-1.009172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.647655"
                                 y3="0.984897"
                                 z3="0.626426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.764233"
                                 y3="1.675784"
                                 z3="-0.780162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.823744"
                                 y3="-1.386402"
                                 z3="1.398893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.44374"
                                 y3="-0.882023"
                                 z3="1.95762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.947023"
                                 y3="-0.506348"
                                 z3="-2.000808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.598143"
                                 y3="-0.041276"
                                 z3="-1.433943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.681804"
                                 y3="-3.005991"
                                 z3="0.679583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.787269"
                                 y3="-2.298564"
                                 z3="-0.722603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.036434"
                                 y3="0.133404"
                                 z3="-1.712461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.032324"
                                 y3="-0.168724"
                                 z3="2.128442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.075983"
                                 y3="-0.770885"
                                 z3="-2.853376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.107972"
                                 y3="-1.041968"
                                 z3="0.981931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.116538"
                                 y3="-1.34703"
                                 z3="-1.512146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,5,6,7,8,11,10,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,14.1,16.1/rA:29S1OO1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;s3s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;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">0.7953190 0.2819260 0.2631369</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= 8001 NPrTT= 40277 LenC2= 7249 LenP2D= 23753.</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= 194 RedAO= T EigKep= 1.02D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29.</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">-1067.16588411501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.75830794457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.407576170436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.17616723142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.417859286852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.34492926681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168762035383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.36219731355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017268046743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37260960739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010412293844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37329657299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000686965595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37361421031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317637324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37372805398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113843662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37374839684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020342863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37375182421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003427376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359894732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000152876895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359905411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359890296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000151151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359937922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000476261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359941796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359941939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359941981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359941981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37359941985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1067.37359942</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063038455903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.847346784927e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.546305223731e+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=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   402653184 MDV=   223620951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620951 LenY=   223582874</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=  18915 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652696 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=182614092.</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= 18915 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 4.23D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.69D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 9.92D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 4.34D-04 1.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 7.42D-08 2.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 5.63D-12 1.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.28D-15 4.99D-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 422 with 90 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 163.85 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">209.933 16.577 137.727 3.771 -8.430 143.899</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.734 28.491 299.750 18.832 -53.334 341.553</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">PT1622.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 20:31:24 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-88.04998 -18.78240 -18.76562 -14.07225 -10.00483 -9.99358 -9.96582 -9.96405 -9.95902 -9.95160 -9.93120 -9.92543 -9.92430 -9.92152 -9.92092 -9.91962 -7.65156 -5.67493 -5.66804 -5.66268 -0.96284 -0.95746 -0.90275 -0.79261 -0.73748 -0.73071 -0.70048 -0.68976 -0.65180 -0.62689 -0.59471 -0.57415 -0.56060 -0.53486 -0.51107 -0.48638 -0.44979 -0.44857 -0.44529 -0.44043 -0.42619 -0.41646 -0.40507 -0.39224 -0.38757 -0.38380 -0.38147 -0.36301 -0.35286 -0.34598 -0.33240 -0.32847 -0.32299 -0.31183 -0.30849 -0.28026 -0.24464 -0.24076 -0.23093 -0.22328 -0.20368 -0.18545</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.11049 -0.07388 -0.05053 -0.01576 0.03080 0.05948 0.07076 0.08444 0.08630 0.09400 0.09550 0.10528 0.10914 0.11878 0.12160 0.12879 0.13071 0.14475 0.14816 0.15086 0.15789 0.16800 0.17369 0.18204 0.18885 0.19826 0.20176 0.21308 0.22627 0.23467 0.24228 0.25161 0.26605 0.27133 0.27253 0.27677 0.28878 0.30374 0.31415 0.32309 0.32434 0.32829 0.33411 0.33956 0.34829 0.35088 0.35679 0.36025 0.37253 0.37865 0.38831 0.39171 0.39986 0.41061 0.41818 0.42523 0.43947 0.44489 0.46157 0.48379 0.48753 0.49680 0.50512 0.52065 0.53827 0.56112 0.58605 0.59395 0.60643 0.61422 0.62331 0.64658 0.65852 0.67937 0.68672 0.69946 0.72933 0.74375 0.81684 0.82113 0.84237 0.85236 0.86257 0.87251 0.89818 0.91049 0.92888 0.93709 0.94746 0.96198 0.97877 1.00510 1.02091 1.04145 1.06108 1.07886 1.08527 1.10180 1.12169 1.13098 1.16049 1.17435 1.17991 1.20477 1.26346 1.27078 1.32941 1.40356 1.46913 1.48059 1.67217 1.71403 5.14302 5.18772 5.20118 7.44444 22.28416 22.43762 22.48190 22.52045 22.53963 22.54990 22.57689 22.59134 22.62757 22.66254 22.67413 22.75983 31.46226 41.49735 41.55275 191.68466</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.016965 -0.238481 -0.211998 -0.012532 -0.356411 -0.364691 -0.301821 -0.298079 -0.407690 0.110383 0.328123 -0.322460 -0.352092 -0.232683 -0.227266 -0.226257 0.243966 0.254356 0.251474 0.247230 0.203841 0.232484 0.232132 0.197820 0.256450 0.276442 0.232095 0.234467 0.234233</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">0.016965 -0.238481 -0.211998 -0.012532 0.141910 0.134013 0.134504 0.131873 -0.407690 0.110383 0.328123 -0.066010 -0.075650 -0.000588 0.007201 0.007976</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">2.24115387e-02 -1.37978151e+00 -7.84368922e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.09933362e+02 1.65765167e+01 1.37726762e+02 3.77146225e+00 -8.42963362e+00 1.43899259e+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">-13.0477 -8.8511 -0.8988 0.0011 0.0014 0.0015 15.6344 40.5066 53.4342</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">14.1844 40.4325 53.3395 63.2777 128.1418 144.6586 158.5338 198.2060 227.8659 260.1380 307.0977 311.7265 379.7975 397.7828 401.9349 437.4921 440.2814 462.6857 506.5393 606.6368 612.4329 631.3710 672.2224 686.2415 698.4992 781.9743 797.6846 813.1934 824.1488 856.0726 892.2691 933.3195 946.2057 987.2743 990.7737 1007.8408 1008.5112 1015.5505 1023.1923 1043.4699 1069.7863 1080.4276 1093.4242 1106.0712 1173.5104 1175.4649 1184.7772 1190.9535 1222.0840 1259.3005 1271.7001 1281.5255 1317.2846 1326.4485 1338.4255 1347.4162 1366.9835 1389.2409 1434.6757 1444.5238 1446.0874 1447.8365 1455.6515 1475.6993 1478.9191 1526.1769 1588.7853 1606.7773 2951.1180 2961.3598 2991.5947 3005.4282 3065.9073 3089.6941 3094.6239 3107.3968 3129.7803 3140.0011 3150.1150 3159.8682 3170.0420</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">6.0125 4.0983 3.4051 5.0143 6.6724 7.3447 4.6669 3.8617 3.6639 4.2523 5.1985 3.7989 3.1400 2.7576 2.7999 3.9268 4.1892 3.1227 5.0376 2.3634 6.3695 7.8575 5.4347 4.2119 1.6644 3.2231 2.9650 4.1271 1.7116 1.2523 2.9780 2.9624 1.6231 2.3155 2.2076 1.4047 2.2890 2.6230 2.2918 2.1786 3.5768 1.9240 3.2572 2.2090 1.2855 1.8332 1.1449 1.1772 1.6308 1.4156 1.5221 1.8555 1.3563 1.2701 1.2355 1.3488 1.2642 9.2850 2.3080 1.1093 1.3491 1.0834 1.1051 2.1772 2.4355 10.0124 6.3631 5.9939 1.0684 1.0681 1.0601 1.0657 1.1017 1.0957 1.0979 1.0975 1.0852 1.0881 1.0924 1.0963 1.1014</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0007 0.0039 0.0057 0.0118 0.0646 0.0906 0.0691 0.0894 0.1121 0.1695 0.2889 0.2175 0.2669 0.2571 0.2665 0.4428 0.4785 0.3939 0.7615 0.5124 1.4076 1.8455 1.4469 1.1686 0.4785 1.1612 1.1116 1.6080 0.6849 0.5407 1.3969 1.5204 0.8562 1.3298 1.2768 0.8406 1.3717 1.5939 1.4136 1.3976 2.4118 1.3233 2.2944 1.5922 1.0430 1.4924 0.9468 0.9838 1.4350 1.3226 1.4503 1.7954 1.3866 1.3167 1.3040 1.4428 1.3918 10.5581 2.7989 1.3638 1.6622 1.3380 1.3796 2.7934 3.1386 13.7403 9.4635 9.1174 5.4821 5.5188 5.5900 5.6716 6.1017 6.1625 6.1951 6.2439 6.2633 6.3210 6.3870 6.4495 6.5212</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.6415 0.9002 1.2985 3.3295 1.2362 2.3987 0.4893 17.3937 3.0398 6.4962 8.6544 4.6870 4.7704 0.1660 0.8117 2.1541 2.5800 2.0609 19.5730 9.3399 0.5155 15.7908 17.4031 0.2295 80.8664 13.0302 32.3934 7.1980 1.7239 1.9517 2.4111 47.4428 12.0726 1.2786 1.4735 2.5825 8.5326 33.5729 9.7116 26.6897 22.6231 28.5220 9.1960 1.8566 7.6966 3.9647 40.0486 0.6092 219.6730 68.5260 51.7800 47.8358 8.6274 4.8649 3.7413 2.3018 0.4786 5.8555 14.9291 36.8905 82.4418 1.6736 7.4537 24.6361 79.9336 177.6107 5.5903 14.6581 42.7123 49.0236 33.4823 29.5790 11.1122 28.2810 30.2711 9.6958 0.0618 6.0296 11.4840 17.1497 24.9524</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">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</array>
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