<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.5233"
                        y3="2.1568"
                        z3="-0.6770"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.5245"
                        y3="-0.6906"
                        z3="-1.6839"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.7638"
                        y3="0.5757"
                        z3="1.5749"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.6686"
                        y3="-0.1463"
                        z3="-0.4025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1890"
                        y3="-0.4345"
                        z3="0.3265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0271"
                        y3="0.4808"
                        z3="-0.2928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6193"
                        y3="-1.7243"
                        z3="0.6063"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1903"
                        y3="-0.0927"
                        z3="0.7177"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3233"
                        y3="0.0993"
                        z3="-0.6400"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9154"
                        y3="-2.1056"
                        z3="0.2591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.7672"
                        y3="-1.1940"
                        z3="-0.3641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2683"
                        y3="-0.2720"
                        z3="-0.0610"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6242"
                        y3="0.0964"
                        z3="0.4496"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7295"
                        y3="3.1215"
                        z3="0.2729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.0544"
                        y3="0.1295"
                        z3="-0.0858"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9685"
                        y3="-2.4469"
                        z3="1.0922"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2784"
                        y3="0.3217"
                        z3="1.7190"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.0056"
                        y3="0.7855"
                        z3="-1.1356"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2611"
                        y3="-3.1126"
                        z3="0.4735"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.7756"
                        y3="-1.4920"
                        z3="-0.6363"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.1683"
                        y3="-0.6886"
                        z3="-1.0569"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.6195"
                        y3="-0.8056"
                        z3="-0.1367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.4501"
                        y3="0.8308"
                        z3="-0.8259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.1548"
                        y3="0.5602"
                        z3="0.9135"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7205"
                        y3="2.8157"
                        z3="1.3226"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4634"
                        y3="4.1804"
                        z3="0.2166"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7362"
                        y3="2.9975"
                        z3="-0.1340"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.6802"
                        y3="-1.6320"
                        z3="-1.4960"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/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-23096.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=000131546.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 14 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="28">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 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="28">0 0 0 2 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="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 14 4 28 13 13 15 6 7 8 9 10 16 12 17 11 18 11 19 20 13 21 25 26 27 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7918 1.8132 1.3996 0.9725 1.2311 1.3696 1.448 1.387 1.3882 1.4739 1.3951 1.3949 1.0871 1.3419 1.0872 1.3949 1.0872 1.3946 1.0861 1.0862 1.495 1.0841 1.0934 1.0933 1.0929 1.0938 1.0937 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 4 2 2 13 6 6 7 1 1 5 5 5 10 5 5 12 6 6 11 7 7 11 9 9 10 8 8 13 3 3 4 1 1 1 25 25 26 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">14 28 13 15 15 7 8 8 5 9 9 10 16 16 12 17 17 11 18 18 11 19 19 10 20 20 13 21 21 4 12 12 25 26 27 26 27 27 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">101.4366 100.5487 124.0559 111.8903 124.0537 121.0541 122.0702 116.8756 122.8967 117.6247 119.4786 119.4605 121.4746 119.0649 124.5267 114.1208 121.3506 119.9993 121.5972 118.4004 120.0037 120.0046 119.9917 120.0038 120.0163 119.9798 119.8348 120.6852 119.4787 123.4515 120.7304 115.8152 110.4057 109.0511 110.9374 108.5618 109.4689 108.3563 108.7497 108.6861 111.2842 109.2558 109.3927 109.4415</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 14 6 6 6 28 28 2 2 15 15 2 2 2 13 13 13 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">6 6 14 14 14 4 4 13 13 13 13 15 15 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">5 9 25 26 27 13 15 3 12 3 12 22 23 24 22 23 24 1 9 1 9 10 16 10 16 12 17 12 17 11 18 11 18 11 19 11 19 13 21 13 21 10 20 10 20 9 20 9 20 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">119.9974 -60.0049 -54.4356 -173.6308 67.104 94.9936 -85.0091 -179.997 -0.6156 0.0061 179.3876 59.8196 -59.0261 -179.6127 -120.1831 120.9712 0.3845 179.9913 -0.0064 0.0 -179.9976 0.0077 179.9461 179.9994 -0.0623 91.113 -89.3827 -88.8786 90.6257 -179.9878 -0.6315 0.0099 179.3663 -0.0126 -179.9746 -179.9524 0.0855 179.2096 -0.3661 -0.2606 -179.8363 -0.0149 179.8638 -179.3917 0.4871 0.0162 -179.8626 179.9783 0.0995 0.6891 -178.7105 -179.7301 0.8703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 36399 LenC2= 6437 LenP2D= 20868.</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= 184 RedAO= T EigKep= 7.10D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 14 out of a maximum of 135</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="78">0.00151 0.00387 0.00650 0.00833 0.01208 0.01275 0.01419 0.01888 0.01929 0.01975 0.02026 0.02106 0.02157 0.02158 0.02166 0.02176 0.02191 0.02243 0.02333 0.02846 0.04478 0.07508 0.07919 0.09592 0.10460 0.11675 0.14545 0.15713 0.16000 0.16001 0.16008 0.16044 0.16074 0.16091 0.16175 0.16202 0.16861 0.19160 0.20596 0.21510 0.21996 0.22266 0.22593 0.23293 0.24244 0.24444 0.25135 0.25224 0.25365 0.26259 0.26871 0.32930 0.34019 0.34372 0.34402 0.34454 0.34494 0.34515 0.34581 0.35156 0.35253 0.35266 0.35351 0.35650 0.36237 0.37631 0.39537 0.42835 0.43326 0.44684 0.46812 0.47230 0.47665 0.49519 0.50844 0.54012 0.57019 0.86527</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26338997D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00105792 0.00000096</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000087 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">3.47579 3.54595 2.76532 1.88428 2.40816 2.66565 2.77304 2.71572 2.69425 2.77764 2.67496 2.65694 2.06946 2.58680 2.07863 2.66580 2.06658 2.67324 2.06912 2.07040 2.80351 2.06569 2.08075 2.08047 2.08068 2.08728 2.08983 2.08071 1.78894 1.82458 2.06034 1.97803 2.14058 2.05583 2.10962 2.11758 2.06052 2.12630 2.09603 2.12899 2.07025 2.08370 2.20852 2.05427 2.02040 2.10583 2.10411 2.07322 2.08381 2.09894 2.10040 2.09587 2.08633 2.10098 2.08644 2.14410 2.05159 2.07531 2.17132 2.03599 1.93365 1.82971 1.93923 1.91155 1.93788 1.90862 1.93328 1.92721 1.86780 1.90799 1.91352 1.91368 2.99188 -0.17729 -0.98601 -3.04649 1.17685 1.92663 -1.67622 2.93965 -0.23633 0.30482 -2.87116 1.23603 -0.88016 -2.96205 -2.39088 1.77611 -0.30578 3.11258 -0.00193 -0.04800 3.12068 -0.00051 3.11683 -3.12303 -0.00568 2.90862 -0.23204 -0.25263 2.88989 -3.11233 0.02230 0.00113 3.13576 0.00375 3.13545 -3.11341 0.01829 3.13806 -0.05401 -0.00444 3.08667 0.00215 -3.13954 -3.13260 0.00889 -0.00454 3.13714 -3.13624 0.00545 0.03410 -3.07100 -3.05967 0.11842</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">-0.00004 0.00006 0.00011 0.00005 -0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00007 0.00004 0.00002 0.00002 -0.00005 0.00003 0.00000 0.00003 0.00004 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">-0.00011 0.00048 0.00020 -0.00005 0.00004 -0.00020 -0.00008 -0.00001 0.00000 0.00005 -0.00008 0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00003 -0.00005 0.00000 0.00001 0.00000 -0.00008 -0.00001 0.00001 -0.00014 0.00008 0.00000 -0.00002 0.00002 -0.00010 0.00007 0.00003 -0.00003 0.00004 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00008 -0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00011 0.00010 0.00002 -0.00009 0.00007 -0.00030 -0.00008 -0.00023 0.00015 0.00021 0.00023 0.00004 -0.00004 0.00010 -0.00001 -0.00008 -0.00001 -0.00001 -0.00002 0.00066 0.00067 0.00055 -0.00051 -0.00058 0.00015 0.00025 0.00028 0.00038 0.00016 0.00017 0.00015 0.00007 0.00008 0.00006 0.00004 0.00005 0.00009 0.00010 0.00000 -0.00007 -0.00005 -0.00011 -0.00052 -0.00052 -0.00047 -0.00047 -0.00004 -0.00008 -0.00005 -0.00009 -0.00004 0.00003 0.00002 0.00010 0.00009 0.00007 0.00010 0.00007 0.00000 -0.00008 0.00004 -0.00004 0.00005 0.00013 -0.00003 0.00005 0.00022 0.00011 0.00025 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">-0.00010 0.00012 0.00010 0.00009 -0.00002 -0.00016 0.00001 0.00003 -0.00006 0.00009 0.00011 0.00004 0.00006 -0.00006 0.00005 0.00001 0.00004 0.00007 0.00002 0.00001 0.00016 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00012 -0.00009 0.00019 -0.00012 0.00023 0.00009 -0.00010 0.00001 0.00018 -0.00004 -0.00016 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00009 0.00011 -0.00002 -0.00009 -0.00004 -0.00003 0.00008 -0.00004 -0.00006 0.00010 -0.00003 -0.00003 0.00007 -0.00002 0.00000 0.00001 -0.00017 -0.00013 0.00024 0.00005 -0.00002 0.00003 -0.00004 0.00003 -0.00010 -0.00001 0.00006 0.00007 0.00027 -0.00037 -0.00050 -0.00040 -0.00048 -0.00187 -0.00119 0.00061 0.00022 -0.00004 -0.00043 -0.00076 -0.00074 -0.00077 -0.00006 -0.00004 -0.00007 -0.00035 0.00027 -0.00025 0.00037 -0.00002 -0.00003 -0.00013 -0.00013 0.00124 0.00079 0.00135 0.00089 0.00029 0.00021 -0.00035 -0.00043 -0.00015 -0.00004 -0.00015 -0.00003 -0.00036 -0.00009 0.00009 0.00036 0.00018 0.00002 0.00026 0.00010 0.00007 0.00023 -0.00004 0.00012 0.00025 0.00065 0.00000 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">-0.00021 0.00060 0.00030 0.00004 0.00003 -0.00036 -0.00007 0.00002 -0.00006 0.00014 0.00003 0.00007 0.00004 -0.00009 0.00007 0.00004 0.00005 0.00003 0.00002 0.00001 0.00015 0.00004 -0.00002 -0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00020 -0.00010 0.00021 -0.00025 0.00031 0.00010 -0.00012 0.00003 0.00008 0.00003 -0.00013 0.00000 0.00003 -0.00004 -0.00003 -0.00009 0.00012 0.00010 0.00006 -0.00016 -0.00003 -0.00005 0.00008 -0.00004 -0.00009 0.00013 -0.00002 -0.00014 0.00017 0.00000 -0.00010 0.00009 -0.00047 -0.00021 0.00001 0.00020 0.00019 0.00026 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00025 -0.00039 0.00016 0.00027 0.00007 -0.00238 -0.00177 0.00075 0.00047 0.00024 -0.00005 -0.00060 -0.00057 -0.00062 0.00001 0.00004 -0.00001 -0.00031 0.00032 -0.00016 0.00047 -0.00003 -0.00010 -0.00017 -0.00024 0.00073 0.00027 0.00088 0.00042 0.00025 0.00013 -0.00040 -0.00052 -0.00019 0.00000 -0.00013 0.00006 -0.00026 -0.00002 0.00019 0.00043 0.00018 -0.00006 0.00029 0.00006 0.00012 0.00036 -0.00007 0.00017 0.00047 0.00076 0.00025 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">3.47559 3.54655 2.76562 1.88431 2.40818 2.66529 2.77298 2.71575 2.69419 2.77778 2.67499 2.65701 2.06950 2.58671 2.07870 2.66585 2.06663 2.67327 2.06913 2.07041 2.80366 2.06573 2.08073 2.08045 2.08062 2.08729 2.08985 2.08072 1.78874 1.82448 2.06054 1.97778 2.14088 2.05592 2.10950 2.11761 2.06061 2.12633 2.09590 2.12899 2.07028 2.08366 2.20849 2.05418 2.02051 2.10593 2.10417 2.07307 2.08378 2.09889 2.10048 2.09584 2.08624 2.10111 2.08642 2.14396 2.05176 2.07532 2.17123 2.03607 1.93318 1.82951 1.93924 1.91175 1.93807 1.90889 1.93328 1.92720 1.86779 1.90797 1.91350 1.91374 2.99214 -0.17768 -0.98585 -3.04622 1.17693 1.92424 -1.67799 2.94040 -0.23586 0.30506 -2.87121 1.23544 -0.88073 -2.96267 -2.39087 1.77615 -0.30579 3.11227 -0.00161 -0.04816 3.12115 -0.00054 3.11674 -3.12321 -0.00593 2.90935 -0.23178 -0.25175 2.89031 -3.11208 0.02243 0.00073 3.13524 0.00356 3.13545 -3.11354 0.01835 3.13780 -0.05403 -0.00426 3.08710 0.00233 -3.13960 -3.13231 0.00896 -0.00442 3.13750 -3.13631 0.00562 0.03457 -3.07024 -3.05942 0.11896</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">0.000111 0.000022 0.006314 0.001058</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">-1.920202e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 14 4 28 13 13 15 6 7 8 9 10 16 12 17 11 18 11 19 20 13 21 25 26 27 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8393 1.8764 1.4633 0.9971 1.2743 1.4106 1.4674 1.4371 1.4257 1.4699 1.4155 1.406 1.0951 1.3689 1.1 1.4107 1.0936 1.4146 1.0949 1.0956 1.4836 1.0931 1.1011 1.1009 1.1011 1.1045 1.1059 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 4 2 2 13 6 6 7 1 1 5 5 5 10 5 5 12 6 6 11 7 7 11 9 9 10 8 8 13 3 3 4 1 1 1 25 25 26 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">14 28 13 15 15 7 8 8 5 9 9 10 16 16 12 17 17 11 18 18 11 19 19 10 20 20 13 21 21 4 12 12 25 26 27 26 27 27 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">102.4986 104.5409 118.0486 113.3327 122.646 117.7902 120.8723 121.3283 118.0593 121.828 120.0938 121.9822 118.6163 119.3871 126.5386 117.7011 115.7602 120.6552 120.5567 118.7869 119.3933 120.2603 120.344 120.0847 119.5379 120.3774 119.5442 122.8481 117.5475 118.9067 124.4077 116.6535 110.7898 104.8347 111.1097 109.5235 111.0321 109.3559 110.7685 110.4212 107.0168 109.3198 109.6368 109.6461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">14 14 6 6 6 28 28 2 2 15 15 2 2 2 13 13 13 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 14 14 14 4 4 13 13 13 13 15 15 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">5 9 25 26 27 13 15 3 12 3 12 22 23 24 22 23 24 1 9 1 9 10 16 10 16 12 17 12 17 11 18 11 18 11 19 11 19 13 21 13 21 10 20 10 20 9 20 9 20 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">171.4222 -10.1582 -56.4941 -174.5512 67.4287 110.3877 -96.0403 168.4296 -13.5408 17.4649 -164.5055 70.8195 -50.4295 -169.7129 -136.9875 101.7635 -17.5199 178.3375 -0.1106 -2.7503 178.8016 -0.0295 178.5813 -178.9365 -0.3257 166.6518 -13.2951 -14.4748 165.5783 -178.3235 1.2777 0.0646 179.6658 0.2149 179.6483 -178.3855 1.0479 179.7976 -3.0945 -0.2546 176.8533 0.1232 -179.8822 -179.485 0.5096 -0.2603 179.7451 -179.6933 0.3122 1.9539 -175.9554 -175.3059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5233"
                                 y3="2.1568"
                                 z3="-0.6770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.5245"
                                 y3="-0.6906"
                                 z3="-1.6839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.7638"
                                 y3="0.5757"
                                 z3="1.5749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.6686"
                                 y3="-0.1463"
                                 z3="-0.4025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1890"
                                 y3="-0.4345"
                                 z3="0.3265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.0271"
                                 y3="0.4808"
                                 z3="-0.2928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.6193"
                                 y3="-1.7243"
                                 z3="0.6063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1903"
                                 y3="-0.0927"
                                 z3="0.7177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3233"
                                 y3="0.0993"
                                 z3="-0.6400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9154"
                                 y3="-2.1056"
                                 z3="0.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.7672"
                                 y3="-1.1940"
                                 z3="-0.3641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2683"
                                 y3="-0.2720"
                                 z3="-0.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6242"
                                 y3="0.0964"
                                 z3="0.4496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7295"
                                 y3="3.1215"
                                 z3="0.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.0544"
                                 y3="0.1295"
                                 z3="-0.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.9685"
                                 y3="-2.4469"
                                 z3="1.0922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.2784"
                                 y3="0.3217"
                                 z3="1.7190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.0056"
                                 y3="0.7855"
                                 z3="-1.1356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2611"
                                 y3="-3.1126"
                                 z3="0.4735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.7756"
                                 y3="-1.4920"
                                 z3="-0.6363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.1683"
                                 y3="-0.6886"
                                 z3="-1.0569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.6195"
                                 y3="-0.8056"
                                 z3="-0.1367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.4501"
                                 y3="0.8308"
                                 z3="-0.8259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.1548"
                                 y3="0.5602"
                                 z3="0.9135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7205"
                                 y3="2.8157"
                                 z3="1.3226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4634"
                                 y3="4.1804"
                                 z3="0.2166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7362"
                                 y3="2.9975"
                                 z3="-0.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.6802"
                                 y3="-1.6320"
                                 z3="-1.4960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.882331 0.000000 5.094130 3.577982 0.000000 5.686426 1.399648 2.291300 0.000000 2.798858 5.130729 4.266572 4.920445 0.000000 1.791759 5.841883 5.142959 5.731168 1.386982 0.000000 4.088889 5.724704 5.043783 5.609781 1.388175 2.416019 0.000000 3.153072 4.152356 2.793645 3.654626 1.473884 2.503373 2.439094 0.000000 2.733985 6.971803 6.495039 7.000242 2.402978 1.395072 2.789695 3.771684 0.000000 4.580642 6.873848 6.416698 6.901132 2.403659 2.789827 1.394924 3.729270 2.415853 0.000000 4.044855 7.427259 7.038858 7.509346 2.775047 2.416193 2.415858 4.247936 1.394917 1.394617 0.000000 3.751207 2.810599 2.373033 2.427728 2.492967 3.388230 3.300409 1.341867 4.642833 4.579072 5.128178 0.000000 4.766155 2.445758 1.231063 1.369580 3.851948 4.725835 4.620259 2.455912 6.046486 5.964249 6.570939 1.494957 0.000000 1.813250 7.581140 6.192951 7.215980 3.875713 2.790462 4.982517 4.365107 3.212426 5.230423 4.483986 5.254497 6.151793 0.000000 6.908372 2.359466 2.864239 1.448035 6.282367 7.093229 6.960880 4.935023 8.396065 8.284464 8.924670 3.807410 2.488699 8.346845 0.000000 4.963056 5.565822 4.826922 5.387911 2.164410 3.407387 1.087102 2.650533 3.876691 2.144985 3.394597 3.326159 4.448461 5.897411 6.655888 0.000000 3.514901 4.810576 2.502498 4.026567 2.159666 3.063981 3.004244 1.087240 4.311216 4.268894 4.796200 2.121505 2.676736 4.356323 5.109248 3.100449 0.000000 2.872732 7.692978 7.294903 7.765245 3.399908 2.172007 3.876563 4.670282 1.087209 3.390012 2.137865 5.485170 6.851421 3.011511 9.144179 4.963414 5.168801 0.000000 5.666584 7.520959 7.149550 7.588613 3.389311 3.875886 2.154187 4.592558 3.400008 1.086059 2.153773 5.373096 6.703358 6.259939 8.942682 2.466163 5.086624 4.282367 0.000000 4.888032 8.404247 8.124490 8.553951 3.861216 3.400615 3.400036 5.333997 2.154397 2.153739 1.086171 6.192584 7.645864 5.128114 9.978037 4.288771 5.863434 2.455444 2.480264 0.000000 3.935141 2.438198 3.327228 2.640801 2.745037 3.487395 3.407290 2.112057 4.579199 4.518446 5.009447 1.084146 2.237278 5.610532 4.088288 3.503736 3.085166 5.380372 5.276124 6.012679 0.000000 7.751602 2.606929 3.604523 2.076376 6.834321 7.755623 7.334595 5.542061 9.002546 8.642406 9.397484 4.384450 3.182636 9.235566 1.093774 6.899696 5.765568 9.806730 9.195632 10.429710 4.546827 0.000000 7.099912 2.599761 3.611803 2.075508 6.856140 7.504346 7.652199 5.558871 8.805805 8.932036 9.448370 4.391889 3.186213 8.565076 1.093686 7.457939 5.786379 9.460879 9.650070 10.487912 4.549258 1.783675 0.000000 7.048109 3.311928 2.480841 2.107081 6.448085 7.282936 7.155539 5.011075 8.631568 8.524251 9.182133 4.092321 2.614240 8.314614 1.092787 6.824177 4.948231 9.389489 9.192956 10.257985 4.618892 1.784454 1.784920 0.000000 2.421949 7.767445 5.929486 7.250518 3.728473 2.922683 4.726238 4.159020 3.404996 5.038672 4.474174 5.230561 6.059913 1.093373 8.345558 5.551355 3.920532 3.437432 6.013149 5.159167 5.750209 9.208636 8.678398 8.202133 0.000000 2.403594 7.949433 6.493263 7.530275 4.788891 3.759905 5.977445 5.054959 4.257766 6.302373 5.560691 5.816056 6.528171 1.093274 8.545089 6.850000 4.966310 3.966380 7.340993 6.184645 6.206304 9.503593 8.656218 8.463362 1.775315 0.000000 2.428693 8.289876 7.143910 8.049014 4.298711 3.046312 5.227304 5.068741 2.970873 5.183616 4.197926 5.978292 7.015102 1.092881 9.246751 6.229384 5.168223 2.443097 6.158579 4.635544 6.204289 10.099143 9.463690 9.278339 1.785044 1.772623 0.000000 6.488619 0.972514 3.891549 1.844771 5.335225 6.203619 5.702007 4.410138 7.264926 6.841536 7.545648 3.118667 2.808534 8.173679 2.641964 5.382681 5.072022 8.065092 7.365647 8.500543 2.718907 2.508290 3.105956 3.575734 8.288275 8.629068 8.848181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8827788 0.2647169 0.2289035</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74101 1.22740 0.97713 1.00818 1.07213 0.85634 1.80260 1.78903 1.80564 0.21012 0.21223 0.20988 0.75578 0.58288 0.79152 0.66655 0.26663 0.77531 1.13248 0.85921 0.96498 0.93486 1.39086 1.03229 0.98019 0.50993 0.23507 0.32071 1.13244 0.85927 0.97002 0.83754 1.30161 1.05782 1.04969 0.45444 0.35634 0.23732 1.15922 0.83099 0.83456 0.66932 0.99227 1.18315 0.87408 0.11056 0.40266 0.07395 1.17430 0.81380 0.75849 0.38585 0.91215 0.92043 0.80133 -0.05022 -0.19090 0.09894 1.17432 0.81382 0.73793 0.65972 0.92208 0.86612 0.83221 0.12803 0.06124 0.21893 1.17435 0.81399 0.75401 0.52243 0.91744 0.91317 0.80647 0.11924 0.11565 0.23957 1.17440 0.81389 0.75910 0.52943 0.91868 0.75187 0.93306 0.01821 0.19321 0.16096 1.17436 0.81399 0.75627 0.48976 0.91234 0.91819 0.79835 0.05032 0.06196 0.22461 1.17438 0.81412 0.75655 0.50665 0.90605 0.92835 0.79040 0.00732 0.15952 0.19038 1.17438 0.81412 0.75556 0.51673 0.92565 0.90648 0.79502 0.16054 0.00455 0.19863 1.17438 0.81401 0.75952 0.49999 0.89505 0.80514 0.92704 0.04546 0.26024 0.14643 1.17445 0.81414 0.79315 0.17652 0.90126 0.78105 0.85053 0.06919 0.14424 0.04263 1.17420 0.81436 0.72408 0.80927 0.89826 0.91667 0.92132 0.18185 0.21943 0.21941 1.17419 0.81435 0.73711 0.67783 0.77608 0.95395 0.98612 0.07845 0.19423 0.21853 0.51846 0.22431 0.51248 0.20741 0.51921 0.22703 0.52041 0.24317 0.52016 0.24429 0.51515 0.21770 0.51704 0.27248 0.51310 0.23477 0.50485 0.21989 0.50986 0.21920 0.50860 0.22756 0.51282 0.23065 0.49761 0.14623</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4977 -2.6834 -0.6928</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.6784 -85.0015 -104.3739</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5931 5.8373 1.7109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.3395 2.0164 -17.3560 10.5931 5.8373 1.7109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.2645 -53.9632 16.7497 0.0477 -39.5664 -21.9883 4.3089 -25.0852 7.6873 -1.4174</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3930.7475 -1157.5372 -462.3092 -29.7307 -6.9498 -49.8907 31.4504 27.3965 32.8952 -851.5814 -931.6033 -292.5927 25.7160 52.0381 -15.8220</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="1.780175"
                                 y3="2.507857"
                                 z3="0.315298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.731983"
                                 y3="-1.889133"
                                 z3="-0.772222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.954915"
                                 y3="1.358336"
                                 z3="0.625979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.917244"
                                 y3="-0.638959"
                                 z3="-0.034576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.060619"
                                 y3="-0.199668"
                                 z3="0.021065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.160129"
                                 y3="0.723985"
                                 z3="0.077606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.359475"
                                 y3="-1.57616"
                                 z3="-0.19955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.322253"
                                 y3="0.261469"
                                 z3="0.209512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.487351"
                                 y3="0.258097"
                                 z3="-0.08096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.678667"
                                 y3="-2.035425"
                                 z3="-0.359605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.747953"
                                 y3="-1.111394"
                                 z3="-0.296848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.461726"
                                 y3="-0.444911"
                                 z3="-0.066968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.785847"
                                 y3="0.173394"
                                 z3="0.188629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.480194"
                                 y3="3.251441"
                                 z3="0.594627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.274193"
                                 y3="-0.092201"
                                 z3="-0.149033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.533752"
                                 y3="-2.295163"
                                 z3="-0.221578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.473275"
                                 y3="1.27412"
                                 z3="0.611571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.329294"
                                 y3="0.955057"
                                 z3="-0.044707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.876401"
                                 y3="-3.100038"
                                 z3="-0.521986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.782436"
                                 y3="-1.452259"
                                 z3="-0.415236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.447311"
                                 y3="-1.441275"
                                 z3="-0.516361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.995235"
                                 y3="-0.713101"
                                 z3="0.411848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.581931"
                                 y3="-0.042445"
                                 z3="-1.21008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.249686"
                                 y3="0.922686"
                                 z3="0.277284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.98672"
                                 y3="2.761761"
                                 z3="1.440818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.288998"
                                 y3="4.307217"
                                 z3="0.841284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.09257"
                                 y3="3.195177"
                                 z3="-0.318687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.869537"
                                 y3="-2.604366"
                                 z3="-0.091222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.134432 0.000000 4.882521 3.620063 0.000000 6.518087 1.463345 2.313352 0.000000 2.816918 5.143212 4.349461 4.997519 0.000000 1.839310 6.501352 5.183319 6.229339 1.437099 0.000000 4.137784 5.133113 5.282682 5.361840 1.425734 2.451231 0.000000 3.078580 4.149115 2.882269 3.714070 1.469862 2.528545 2.524366 0.000000 2.851823 7.563546 6.573666 7.458880 2.471637 1.415526 2.811836 3.820663 0.000000 4.680191 6.425581 6.650281 6.749949 2.476488 2.841545 1.405991 3.821667 2.447826 0.000000 4.164835 7.535271 7.202751 7.684220 2.855535 2.455610 2.435222 4.325243 1.410682 1.414618 0.000000 4.401692 2.781587 2.441616 2.463386 2.535768 3.808550 3.042446 1.368873 4.998778 4.445023 5.257167 0.000000 5.129748 2.464230 1.274341 1.410603 3.868146 4.977766 4.516117 2.465256 6.279560 5.919490 6.676594 1.483552 0.000000 1.876434 8.961545 6.707866 8.381719 4.253642 2.897916 5.332345 4.852510 3.068645 5.431754 4.461026 6.206715 6.993030 0.000000 7.532597 2.448620 2.843193 1.467432 6.338006 7.482424 6.797811 4.977484 8.768808 8.189533 9.080734 3.829627 2.525158 9.400652 0.000000 4.991073 4.320251 5.122227 4.752825 2.174296 3.442364 1.095111 2.730375 3.906745 2.164989 3.426086 2.725669 4.157136 6.333445 6.212128 0.000000 2.586102 4.747655 2.483110 3.992280 2.207619 2.742733 3.484392 1.099964 4.147103 4.672367 4.933019 2.095833 2.595855 4.420408 5.049174 3.801055 0.000000 3.006459 8.579212 7.326128 8.399189 3.467268 2.184864 3.905235 4.709838 1.093588 3.430264 2.161423 5.957879 7.161750 2.530434 9.660983 5.000135 4.857692 0.000000 5.775054 6.723069 7.429615 7.242106 3.464696 3.936460 2.174221 4.697468 3.441633 1.094929 2.182887 5.106476 6.578859 6.477089 8.695882 2.495210 5.624815 4.333877 0.000000 5.022925 8.533091 8.297601 8.745902 3.951110 3.443172 3.431987 5.420796 2.171245 2.183809 1.095610 6.334478 7.764426 4.984020 10.151671 4.335817 6.009158 2.477459 2.521813 0.000000 5.167589 2.342171 3.378703 2.641287 2.849584 4.249091 2.827828 2.166100 5.237207 4.171485 5.210354 1.093117 2.212656 6.894650 4.074304 2.177300 3.097475 6.271685 4.630984 6.230578 0.000000 8.416704 2.812007 3.685138 2.126696 7.085295 8.287756 7.430373 5.759640 9.544922 8.807966 9.777045 4.566606 3.337046 10.273011 1.104539 6.747727 5.872050 10.468385 9.234471 10.834603 4.698449 0.000000 7.939233 2.650337 3.497786 2.123398 6.757507 7.885749 7.180290 5.456356 9.144240 8.540068 9.435220 4.294737 3.133857 9.809626 1.105893 6.591923 5.581229 10.029231 9.020296 10.489970 4.419621 1.803122 0.000000 7.206467 3.363214 2.361642 2.076390 6.414458 7.415167 7.081851 4.972062 8.769597 8.486155 9.242544 4.041963 2.576781 9.040720 1.101064 6.637136 4.800974 9.584444 9.102441 10.332639 4.547113 1.802706 1.803917 0.000000 2.490000 9.279372 7.128805 8.730082 4.398617 3.057338 5.330177 5.131746 2.972123 5.288244 4.251802 6.499364 7.357668 1.101088 9.820246 6.345000 4.774127 2.363963 6.280613 4.672908 7.143162 10.619457 10.317456 9.489320 0.000000 2.406430 9.502228 6.908597 8.784174 5.094158 3.833680 6.278577 5.459702 4.157554 6.484115 5.555837 6.780636 7.376868 1.100935 9.678008 7.232736 4.838093 3.619969 7.542955 6.081182 7.571063 10.563380 10.090641 9.202297 1.798524 0.000000 2.494297 9.342352 7.343939 8.884731 4.564333 3.161988 5.499970 5.326941 3.008197 5.418486 4.320393 6.645586 7.530017 1.101050 9.928338 6.543581 5.040118 2.269194 6.414837 4.699352 7.226760 10.843069 10.240740 9.633128 1.815189 1.796634 0.000000 7.630159 0.997116 4.129638 1.966801 5.486494 6.889361 5.330244 4.570194 7.894150 6.578351 7.765140 3.234406 2.994771 9.422282 2.878780 4.416056 5.202995 8.938259 6.777826 8.734356 2.720422 2.889387 3.278350 3.805352 9.636557 9.994206 9.852999 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9168779 0.2466907 0.1959690</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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 36399 LenC2= 6351 LenP2D= 20454.</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= 184 RedAO= T EigKep= 7.40D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 178 178 178 178 179 MxSgAt= 28 MxSgA2= 28.</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">-1028.90273549936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.65514479290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.247590706459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.07359721015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.418452417250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.19488744775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121290237597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.23757131962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042683871870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24032769321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002756373588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24096783371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000640140506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104931914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081485424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24105986522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010546082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104285231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017012912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104059863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002253679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104364339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003044765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104360858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104369038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104370049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104370096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104370101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.24104370101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1029.24104370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026224506242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.493470785093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.400936307254e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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">1.95822986e-01 -1.05572444e+00 -2.72557427e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 8 8 7 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">-0.034537549 0.009540205 -0.018291259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013832616 0.003462901 -0.022623671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019192073 0.023554281 0.051157302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021324229 0.017992021 0.024696361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028177040 0.000557405 0.003288713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018027559 0.007651895 -0.003790505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008733777 -0.018226194 0.002019292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008364777 0.008080435 0.006247854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013408596 -0.002592069 -0.004039180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003845461 -0.012948612 0.003461457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011598878 -0.002168842 -0.002500928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012080191 -0.004573452 -0.005722706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038268478 -0.018629297 -0.037635870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017185151 0.007017724 0.011999174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004696249 0.004548597 0.000271116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005728896 -0.000760986 0.002308165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008716492 0.004838721 0.006766676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887403 0.005434892 -0.003139516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002186299 -0.006240920 0.001201106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006059915 -0.001525769 -0.001924799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000461534 -0.001028763 -0.007766416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008560256 -0.006188097 0.000806642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005471971 0.004393505 -0.003789675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003564761 0.001418531 0.004349369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000882449 -0.000746770 0.005572441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003822391 0.004344060 -0.002315375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006584079 0.000408617 -0.000660855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001584395 -0.027614018 -0.009944914</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051157302</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013414584</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">-1029.27230265365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27235495487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052301224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27235359282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001362059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27235564575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002052935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243126736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075621607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243029870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000968655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243154602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001247317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243152917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243156742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243156777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243156784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27243156783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1029.27243157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025114652537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.441563553495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.375622692785e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2326.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T09:11:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O N 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="28">0.249652 -0.360593 -0.256489 -0.130777 0.375830 -0.414419 -0.376315 -0.252813 -0.200166 -0.233727 -0.251652 -0.327253 0.252850 -0.878844 -0.610856 0.257228 0.280105 0.253764 0.236428 0.235558 0.267148 0.210487 0.252136 0.275256 0.270936 0.263839 0.256530 0.356158</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74106 1.22732 0.97820 1.00730 1.08178 0.86293 1.79427 1.79016 1.81052 0.21145 0.21213 0.20928 0.64780 0.59466 0.85067 0.48930 0.36021 0.92256 1.13254 0.85922 0.96497 0.94083 1.37936 0.88843 1.10388 0.53007 0.19415 0.40621 1.13253 0.85919 0.97287 0.86137 1.29804 1.02466 1.05121 0.46418 0.24412 0.37604 1.15944 0.83082 0.84439 0.72054 0.97335 0.86278 1.13620 0.10113 0.14337 0.36646 1.17434 0.81390 0.75402 0.42877 0.90409 0.90517 0.79671 -0.15131 -0.32453 0.19227 1.17445 0.81385 0.73838 0.72611 0.93730 0.83439 0.78578 0.09412 0.01119 0.27278 1.17439 0.81400 0.75399 0.55198 0.93744 0.91609 0.75431 0.12527 0.10234 0.23489 1.17442 0.81389 0.75853 0.56677 0.91570 0.93501 0.74395 -0.02574 0.14698 0.20364 1.17435 0.81408 0.75024 0.52666 0.91785 0.92395 0.78303 0.05587 -0.02114 0.24023 1.17439 0.81414 0.75273 0.52653 0.91081 0.93425 0.76911 -0.02525 0.14607 0.24782 1.17442 0.81411 0.75575 0.54049 0.93841 0.91049 0.75097 0.13128 0.00842 0.23582 1.17435 0.81401 0.75088 0.54639 0.89639 0.91894 0.80732 0.04448 0.16393 0.23404 1.17456 0.81403 0.79271 0.23972 0.88639 0.83429 0.76378 0.06048 0.03961 0.15885 1.17427 0.81435 0.72401 0.81800 0.82589 0.92239 0.94940 0.14682 0.24910 0.24235 1.17424 0.81438 0.73623 0.69262 0.78143 0.94931 0.96243 0.09028 0.19280 0.21032 0.51748 0.25307 0.50659 0.22306 0.51746 0.24255 0.51559 0.25379 0.51574 0.25412 0.51206 0.23434 0.51207 0.26722 0.50784 0.24952 0.50038 0.22154 0.50620 0.22489 0.50520 0.22896 0.50774 0.23026 0.48306 0.15406</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O N 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="28">0.208411 -0.399663 -0.284205 -0.138466 0.506546 -0.388365 -0.364683 -0.233153 -0.165131 -0.250577 -0.260164 -0.350722 0.235590 -0.866572 -0.604052 0.229452 0.270349 0.239987 0.230616 0.230135 0.253602 0.220716 0.242639 0.278074 0.268911 0.265837 0.262005 0.362882</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.23595956e-01 -1.13495444e+00 9.09157528e-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">1.8392 -2.8848 0.2311</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4290</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.2798 -85.4609 -102.6939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.4655 0.1573 -1.5306</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.1984 0.0174 -17.2157 16.4655 0.1573 -1.5306</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.4730 -83.9698 -7.3969 17.3861 -34.8100 2.5052 -8.6039 -18.8685 3.5576 24.8070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4309.3115 -1424.0054 -199.0508 -168.4845 -79.5097 -202.5407 -118.6720 -44.3073 -154.4437 -964.8825 -950.7782 -322.4404 -79.5359 -21.2621 -123.5166</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">-1029.2724316</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.572E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.192E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.7865674,0.0129067,-12.7994741,12.2417186,0.1169852,-1.1379774</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.723596 -1.1349544 0.0909158</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="1.78017545"
                        y3="2.50785715"
                        z3="0.31529783">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000066922 -0.000051236 -0.000007063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029193 -0.000066365 -0.000087792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000583 -0.000005900 0.000001485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000090582 0.000173225 0.000071511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000079462 -0.000092074 -0.000011230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000052393 0.000096963 0.000064042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007900 0.000040176 -0.000011221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000110495 0.000008549 -0.000038918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005976 -0.000042463 -0.000014072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002594 -0.000023940 0.000002416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037894 0.000006120 0.000011216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000059934 0.000003071 0.000005584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000092289 -0.000020568 0.000007118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000097380 0.000027762 -0.000034407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000028641 -0.000005761 -0.000026487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015113 -0.000013772 0.000004484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010452 0.000022642 0.000019969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021697 0.000013599 -0.000006918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009596 -0.000010639 0.000000850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008893 0.000013154 -0.000003099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014992 -0.000011913 -0.000002770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005030 -0.000004408 0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003360 -0.000009424 -0.000005373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011591 0.000005862 0.000009404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016266 -0.000024609 -0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018664 0.000002699 -0.000003716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009860 0.000001693 0.000015398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014395 -0.000032444 0.000035621</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.73198317"
                        y3="-1.88913322"
                        z3="-0.77222221"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.95491534"
                        y3="1.35833568"
                        z3="0.62597932"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.91724415"
                        y3="-0.63895947"
                        z3="-0.03457631"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.06061908"
                        y3="-0.19966809"
                        z3="0.02106496"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.16012892"
                        y3="0.72398537"
                        z3="0.0776056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35947482"
                        y3="-1.57616037"
                        z3="-0.19954995"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.32225269"
                        y3="0.26146925"
                        z3="0.20951166"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48735144"
                        y3="0.2580965"
                        z3="-0.08095989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67866729"
                        y3="-2.03542464"
                        z3="-0.35960542"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.74795333"
                        y3="-1.11139386"
                        z3="-0.29684789"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.46172629"
                        y3="-0.44491093"
                        z3="-0.06696801"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.78584672"
                        y3="0.17339442"
                        z3="0.18862939"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.48019428"
                        y3="3.2514412"
                        z3="0.59462662"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.27419284"
                        y3="-0.09220063"
                        z3="-0.14903311"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.53375219"
                        y3="-2.2951627"
                        z3="-0.22157815"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.47327523"
                        y3="1.27412006"
                        z3="0.61157072"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.3292937"
                        y3="0.9550568"
                        z3="-0.04470663"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.87640118"
                        y3="-3.10003835"
                        z3="-0.52198642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.78243644"
                        y3="-1.45225947"
                        z3="-0.4152359"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.44731142"
                        y3="-1.44127545"
                        z3="-0.5163613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.99523507"
                        y3="-0.71310068"
                        z3="0.41184788"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.58193083"
                        y3="-0.04244463"
                        z3="-1.21007982"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.24968589"
                        y3="0.92268585"
                        z3="0.27728403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98671988"
                        y3="2.76176139"
                        z3="1.44081804"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.28899798"
                        y3="4.30721708"
                        z3="0.84128397"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.09257025"
                        y3="3.19517736"
                        z3="-0.3186872"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86953661"
                        y3="-2.60436563"
                        z3="-0.09122183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13NO2S)]</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="1.78018"
                        y3="2.50786"
                        z3="0.3153"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.73198"
                        y3="-1.88913"
                        z3="-0.77222"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.95492"
                        y3="1.35834"
                        z3="0.62598"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.91724"
                        y3="-0.63896"
                        z3="-0.03458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.06062"
                        y3="-0.19967"
                        z3="0.02107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.16013"
                        y3="0.72399"
                        z3="0.07761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35948"
                        y3="-1.57616"
                        z3="-0.19955"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.32225"
                        y3="0.26147"
                        z3="0.20951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48735"
                        y3="0.2581"
                        z3="-0.08096"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67867"
                        y3="-2.03543"
                        z3="-0.35961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.74795"
                        y3="-1.11139"
                        z3="-0.29685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.46173"
                        y3="-0.44491"
                        z3="-0.06697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.78585"
                        y3="0.17339"
                        z3="0.18863"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.48019"
                        y3="3.25144"
                        z3="0.59463"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.27419"
                        y3="-0.0922"
                        z3="-0.14903"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.53375"
                        y3="-2.29516"
                        z3="-0.22158"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.47328"
                        y3="1.27412"
                        z3="0.61157"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.32929"
                        y3="0.95506"
                        z3="-0.04471"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.8764"
                        y3="-3.10004"
                        z3="-0.52199"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.78244"
                        y3="-1.45226"
                        z3="-0.41524"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.44731"
                        y3="-1.44128"
                        z3="-0.51636"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.99524"
                        y3="-0.7131"
                        z3="0.41185"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.58193"
                        y3="-0.04245"
                        z3="-1.21008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.24969"
                        y3="0.92269"
                        z3="0.27728"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98672"
                        y3="2.76176"
                        z3="1.44082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.2890"
                        y3="4.30722"
                        z3="0.84128"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.09257"
                        y3="3.19518"
                        z3="-0.31869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86954"
                        y3="-2.60437"
                        z3="-0.09122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/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-23857.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=000131546-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 14 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="28">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 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="28">0 0 0 2 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="28">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">0.000166 0.000046 0.018891 0.003832</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.064219e-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">1011.5538073645</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.780175"
                                 y3="2.507857"
                                 z3="0.315298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.731983"
                                 y3="-1.889133"
                                 z3="-0.772222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.954915"
                                 y3="1.358336"
                                 z3="0.625979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.917244"
                                 y3="-0.638959"
                                 z3="-0.034576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.060619"
                                 y3="-0.199668"
                                 z3="0.021065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.160129"
                                 y3="0.723985"
                                 z3="0.077606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.359475"
                                 y3="-1.57616"
                                 z3="-0.19955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.322253"
                                 y3="0.261469"
                                 z3="0.209512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.487351"
                                 y3="0.258097"
                                 z3="-0.08096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.678667"
                                 y3="-2.035425"
                                 z3="-0.359605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.747953"
                                 y3="-1.111394"
                                 z3="-0.296848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.461726"
                                 y3="-0.444911"
                                 z3="-0.066968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.785847"
                                 y3="0.173394"
                                 z3="0.188629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.480194"
                                 y3="3.251441"
                                 z3="0.594627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.274193"
                                 y3="-0.092201"
                                 z3="-0.149033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.533752"
                                 y3="-2.295163"
                                 z3="-0.221578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.473275"
                                 y3="1.27412"
                                 z3="0.611571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.329294"
                                 y3="0.955057"
                                 z3="-0.044707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.876401"
                                 y3="-3.100038"
                                 z3="-0.521986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.782436"
                                 y3="-1.452259"
                                 z3="-0.415236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.447311"
                                 y3="-1.441275"
                                 z3="-0.516361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.995235"
                                 y3="-0.713101"
                                 z3="0.411848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.581931"
                                 y3="-0.042445"
                                 z3="-1.21008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.249686"
                                 y3="0.922686"
                                 z3="0.277284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.98672"
                                 y3="2.761761"
                                 z3="1.440818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.288998"
                                 y3="4.307217"
                                 z3="0.841284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.09257"
                                 y3="3.195177"
                                 z3="-0.318687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.869537"
                                 y3="-2.604366"
                                 z3="-0.091222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.134431 0.000000 4.882520 3.620063 0.000000 6.518086 1.463345 2.313352 0.000000 2.816918 5.143212 4.349461 4.997519 0.000000 1.839310 6.501352 5.183318 6.229339 1.437099 0.000000 4.137783 5.133113 5.282682 5.361840 1.425734 2.451230 0.000000 3.078580 4.149114 2.882268 3.714069 1.469862 2.528545 2.524365 0.000000 2.851822 7.563546 6.573666 7.458880 2.471636 1.415526 2.811835 3.820663 0.000000 4.680192 6.425581 6.650281 6.749948 2.476488 2.841545 1.405991 3.821667 2.447827 0.000000 4.164835 7.535270 7.202751 7.684219 2.855534 2.455609 2.435221 4.325243 1.410683 1.414618 0.000000 4.401692 2.781587 2.441616 2.463386 2.535768 3.808550 3.042446 1.368873 4.998778 4.445023 5.257167 0.000000 5.129748 2.464229 1.274342 1.410602 3.868146 4.977766 4.516117 2.465256 6.279559 5.919489 6.676594 1.483552 0.000000 1.876435 8.961544 6.707865 8.381718 4.253642 2.897916 5.332344 4.852510 3.068644 5.431754 4.461026 6.206714 6.993031 0.000000 7.532597 2.448620 2.843194 1.467432 6.338006 7.482424 6.797811 4.977484 8.768808 8.189532 9.080734 3.829627 2.525158 9.400652 0.000000 4.991073 4.320250 5.122227 4.752825 2.174296 3.442364 1.095111 2.730375 3.906745 2.164989 3.426086 2.725669 4.157136 6.333445 6.212128 0.000000 2.586102 4.747655 2.483110 3.992280 2.207618 2.742733 3.484392 1.099964 4.147103 4.672367 4.933018 2.095834 2.595856 4.420408 5.049175 3.801055 0.000000 3.006460 8.579212 7.326128 8.399189 3.467269 2.184864 3.905235 4.709839 1.093588 3.430264 2.161424 5.957879 7.161751 2.530434 9.660983 5.000135 4.857692 0.000000 5.775053 6.723068 7.429614 7.242105 3.464695 3.936459 2.174220 4.697468 3.441633 1.094928 2.182887 5.106475 6.578859 6.477089 8.695882 2.495210 5.624815 4.333877 0.000000 5.022924 8.533090 8.297600 8.745901 3.951109 3.443171 3.431987 5.420795 2.171245 2.183809 1.095609 6.334477 7.764426 4.984020 10.151670 4.335817 6.009157 2.477458 2.521813 0.000000 5.167588 2.342172 3.378703 2.641287 2.849584 4.249091 2.827828 2.166099 5.237206 4.171484 5.210353 1.093116 2.212656 6.894649 4.074304 2.177299 3.097474 6.271685 4.630984 6.230577 0.000000 8.416703 2.812007 3.685139 2.126697 7.085295 8.287756 7.430373 5.759640 9.544921 8.807966 9.777045 4.566606 3.337045 10.273011 1.104539 6.747727 5.872051 10.468385 9.234470 10.834603 4.698449 0.000000 7.939233 2.650337 3.497787 2.123399 6.757507 7.885749 7.180290 5.456356 9.144239 8.540068 9.435220 4.294738 3.133857 9.809626 1.105893 6.591923 5.581229 10.029232 9.020295 10.489969 4.419621 1.803122 0.000000 7.206466 3.363214 2.361642 2.076390 6.414458 7.415168 7.081851 4.972062 8.769597 8.486155 9.242544 4.041964 2.576781 9.040720 1.101064 6.637136 4.800974 9.584445 9.102441 10.332639 4.547113 1.802706 1.803917 0.000000 2.490001 9.279372 7.128805 8.730082 4.398617 3.057338 5.330177 5.131747 2.972122 5.288243 4.251802 6.499364 7.357668 1.101088 9.820246 6.345000 4.774126 2.363963 6.280613 4.672908 7.143161 10.619457 10.317457 9.489321 0.000000 2.406430 9.502228 6.908596 8.784174 5.094158 3.833680 6.278576 5.459702 4.157553 6.484115 5.555837 6.780636 7.376869 1.100935 9.678008 7.232737 4.838093 3.619969 7.542955 6.081181 7.571062 10.563380 10.090641 9.202297 1.798525 0.000000 2.494297 9.342352 7.343938 8.884731 4.564332 3.161988 5.499969 5.326941 3.008196 5.418486 4.320393 6.645586 7.530017 1.101051 9.928338 6.543581 5.040117 2.269194 6.414837 4.699351 7.226759 10.843068 10.240740 9.633127 1.815189 1.796634 0.000000 7.630159 0.997116 4.129639 1.966802 5.486494 6.889361 5.330245 4.570194 7.894150 6.578351 7.765140 3.234407 2.994771 9.422283 2.878780 4.416056 5.202996 8.938260 6.777826 8.734356 2.720423 2.889387 3.278350 3.805352 9.636557 9.994207 9.852999 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13NO2S</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="2.231739"
                                 y3="-1.859364"
                                 z3="0.154741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.091757"
                                 y3="1.435595"
                                 z3="0.392973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.625052"
                                 y3="-1.791567"
                                 z3="-0.341233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.994496"
                                 y3="0.054707"
                                 z3="-0.08144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.967859"
                                 y3="0.646484"
                                 z3="-0.086839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.23331"
                                 y3="-0.02415"
                                 z3="0.032068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.973378"
                                 y3="2.071017"
                                 z3="-0.145073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.285449"
                                 y3="-0.116941"
                                 z3="-0.16988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.432193"
                                 y3="0.726555"
                                 z3="0.085301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.165699"
                                 y3="2.814009"
                                 z3="-0.089009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.401857"
                                 y3="2.135584"
                                 z3="0.024108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.553227"
                                 y3="0.380016"
                                 z3="-0.029927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.714878"
                                 y3="-0.535144"
                                 z3="-0.148153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.055711"
                                 y3="-2.277255"
                                 z3="0.015104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.215166"
                                 y3="-0.726407"
                                 z3="0.149168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.01857"
                                 y3="2.594978"
                                 z3="-0.259413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.214135"
                                 y3="-1.197544"
                                 z3="-0.362577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.398873"
                                 y3="0.224293"
                                 z3="0.181215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.13755"
                                 y3="3.907297"
                                 z3="-0.14188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.341005"
                                 y3="2.698343"
                                 z3="0.064902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.756497"
                                 y3="1.426135"
                                 z3="0.213424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.028136"
                                 y3="-0.388699"
                                 z3="-0.517944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.541657"
                                 y3="-0.630444"
                                 z3="1.201401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.970817"
                                 y3="-1.777782"
                                 z3="-0.068195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.480206"
                                 y3="-1.86854"
                                 z3="-0.91503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.091279"
                                 y3="-3.377164"
                                 z3="-0.016432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.613035"
                                 y3="-1.919181"
                                 z3="0.894584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.348879"
                                 y3="1.960353"
                                 z3="-0.414961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9168779 0.2466907 0.1959691</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= 7260 NPrTT= 36399 LenC2= 6351 LenP2D= 20454.</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= 184 RedAO= T EigKep= 7.40D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28.</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">-1028.93276791334</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.54299441329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.389773500044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.01400841101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.471013997719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.22425248980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210244078784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.26537020374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041117713945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27092636995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005556166205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27226852126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001342151311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27240092204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132400787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27241961433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018692289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27242150059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001886256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244326845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021767864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244257303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000695426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244349728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000924249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244357398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244364158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244364623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244364637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244364637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.27244364640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1029.27244365</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">1.025114634922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.441563482240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.375622596307e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523628 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=148022829.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 7.81D+02 1.85D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.55D+02 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 8.79D-01 9.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 2.96D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 5.05D-08 2.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 7.35D-12 2.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.02D-15 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.99D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 87 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 174.40 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">269.416 0.848 182.330 1.724 -0.647 71.458</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">489.557 -0.708 382.611 4.008 2.905 109.827</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">PT1266S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T09:23:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-88.09492 -18.81711 -18.72792 -14.07212 -9.99803 -9.94748 -9.92900 -9.92751 -9.92732 -9.91695 -9.91582 -9.91544 -9.91456 -9.91109 -9.90729 -7.69593 -5.71941 -5.71391 -5.70509 -0.99996 -0.93183 -0.79575 -0.79431 -0.73288 -0.72966 -0.68204 -0.67423 -0.64392 -0.60059 -0.57923 -0.54094 -0.52930 -0.51103 -0.46762 -0.46243 -0.44070 -0.41917 -0.41697 -0.40539 -0.40150 -0.39300 -0.38103 -0.36670 -0.36521 -0.35883 -0.35046 -0.34669 -0.33473 -0.33209 -0.32291 -0.30996 -0.28047 -0.27181 -0.26769 -0.25626 -0.21336 -0.20651 -0.20083 -0.18729</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.09319 -0.04194 -0.02106 -0.00529 0.00145 0.02339 0.04314 0.05108 0.09150 0.09829 0.10430 0.10813 0.12100 0.12329 0.13196 0.13930 0.15349 0.16254 0.16510 0.17378 0.17747 0.18693 0.19905 0.21267 0.22063 0.22539 0.23221 0.23963 0.24725 0.24914 0.25683 0.26580 0.27686 0.28886 0.29807 0.31594 0.32297 0.33529 0.34311 0.34945 0.34991 0.35466 0.36184 0.37277 0.37434 0.39413 0.39504 0.40225 0.40974 0.42095 0.43193 0.43366 0.43940 0.45351 0.46063 0.48814 0.49273 0.50675 0.51793 0.54629 0.55106 0.56145 0.59113 0.60252 0.61526 0.62412 0.63824 0.65296 0.67711 0.68574 0.71404 0.72120 0.74822 0.75953 0.78521 0.80554 0.83151 0.83791 0.85642 0.87508 0.88324 0.90163 0.92429 0.93950 0.95716 0.97993 0.98985 0.99802 1.03815 1.06066 1.06687 1.07368 1.08069 1.09842 1.11873 1.14061 1.17064 1.19539 1.25332 1.31916 1.34183 1.37698 1.40859 1.46256 1.61060 1.69406 5.12816 5.15606 5.25950 7.46614 22.27270 22.45485 22.52317 22.53966 22.54746 22.56753 22.60499 22.66342 22.69738 22.75220 22.78220 31.46069 41.43475 41.56313 191.72456</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O N 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="28">0.208306 -0.399677 -0.284164 -0.138418 0.506503 -0.388216 -0.364680 -0.233121 -0.165178 -0.250572 -0.260159 -0.350753 0.235519 -0.866578 -0.604081 0.229460 0.270332 0.240008 0.230625 0.230136 0.253633 0.220720 0.242645 0.278086 0.268905 0.265832 0.262006 0.362879</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.208306 -0.036797 -0.284164 -0.138418 0.506503 -0.388216 -0.135220 0.037210 0.074830 -0.019947 -0.030024 -0.097120 0.235519 -0.069834 0.137370</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">4.80592236e-01 1.21966052e+00 -3.19016589e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69416261e+02 8.48079003e-01 1.82329829e+02 1.72386376e+00 -6.46552166e-01 7.14581438e+01</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">-5.9430 -3.6791 -2.0265 0.0016 0.0022 0.0029 17.0370 37.9656 59.8688</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">16.9041 37.9356 59.8676 60.6380 98.3760 120.4725 142.0286 164.1195 173.5177 210.7074 219.6754 228.6648 240.8405 294.9250 306.6243 335.2780 362.6193 395.3457 436.8001 451.6037 516.8921 534.9024 561.6395 601.0301 659.3355 661.9454 677.6188 735.0264 760.0167 778.9313 855.0066 862.3346 893.4145 942.8888 951.5763 965.6895 982.1812 989.2180 1007.2671 1028.7672 1051.5061 1068.8774 1117.7115 1120.3530 1132.2485 1179.0222 1214.5298 1256.1189 1286.8585 1299.5214 1314.6929 1348.9493 1361.8132 1377.3847 1406.2646 1429.0428 1453.1020 1455.8149 1468.5925 1469.0378 1482.8229 1553.4305 1566.2800 1596.6199 1636.0833 2981.5452 3007.6825 3066.7691 3099.2796 3121.3788 3125.8510 3130.8018 3134.4200 3141.9957 3158.6359 3167.6245 3170.7965 3472.4560</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">6.5148 3.6456 3.7737 4.8479 3.6386 2.2761 2.4719 2.2483 3.1225 3.7640 3.0076 4.4317 1.1798 3.4582 4.3159 1.4040 2.6418 8.1917 4.4925 3.2449 3.6771 4.7938 6.7762 6.1270 6.4794 5.1911 7.5217 2.6253 1.5190 6.4359 3.0981 1.5685 2.0728 1.6490 2.2432 1.1854 1.3371 1.2838 1.1592 6.0455 2.6711 2.9183 1.5023 1.8323 1.7610 1.0738 1.5119 1.7822 1.7505 1.4218 1.3329 1.1426 3.0890 3.8440 1.2782 2.1602 1.4446 1.1837 1.1316 1.1817 1.1239 8.5918 6.1748 5.9262 5.7196 1.0339 1.0290 1.1027 1.0892 1.0984 1.1060 1.0852 1.1018 1.0899 1.0941 1.0909 1.0989 1.0685</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0011 0.0031 0.0080 0.0105 0.0207 0.0195 0.0294 0.0357 0.0554 0.0985 0.0855 0.1365 0.0403 0.1772 0.2391 0.0930 0.2047 0.7544 0.5050 0.3899 0.5788 0.8081 1.2594 1.3040 1.6596 1.3401 2.0349 0.8357 0.5170 2.3007 1.3344 0.6872 0.9748 0.8638 1.1967 0.6513 0.7600 0.7401 0.6929 3.7698 1.7400 1.9644 1.1058 1.3550 1.3301 0.8794 1.3140 1.6568 1.7080 1.4146 1.3574 1.2250 3.3752 4.2968 1.4893 2.5992 1.7972 1.4782 1.4380 1.5026 1.4560 12.2156 8.9250 8.9009 9.0204 5.4150 5.4846 6.1102 6.1641 6.3052 6.3673 6.2672 6.3778 6.3395 6.4317 6.4490 6.5093 7.5909</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">2.3527 4.6613 1.1593 1.0288 2.5406 0.4402 0.2314 2.1306 2.3015 3.4178 6.9299 9.3770 0.4026 5.0604 0.8447 152.5572 47.3687 4.5967 12.0816 10.1343 1.9534 8.5171 10.7401 8.4745 10.1914 4.0526 12.7547 12.6795 74.6159 5.5679 4.0983 2.4914 11.0855 2.2454 5.1041 5.6534 1.6134 10.3354 50.6817 44.6793 10.9220 37.3282 44.7425 25.2568 138.8435 4.1708 22.9034 7.0817 15.1319 37.5622 13.9849 1.8129 75.8110 169.3889 87.1630 23.6408 45.4251 20.8419 7.2777 29.6372 21.8091 152.2114 24.7914 14.7545 142.0176 75.9206 29.5851 34.1004 0.3771 2.1691 17.0047 0.4279 7.4713 8.8813 21.0292 4.3476 33.4796 9.6163</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 8 8 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.03 0.02 0.13 0.04 -0.08 0.35 -0.01 0.06 -0.34 0.01 0.01 0.07 0.00 0.01 -0.08 -0.01 0.01 0.01 0.01 0.00 -0.15 0.01 0.01 -0.13 0.00 0.00 0.04 0.01 0.00 -0.12 0.00 0.00 -0.03 0.01 0.00 -0.02 0.00 0.02 -0.11 -0.04 -0.02 0.11 0.03 -0.04 0.01 0.02 0.00 -0.24 0.01 0.03 -0.26 -0.01 0.00 0.12 0.02 0.00 -0.18 0.00 0.00 -0.01 0.03 -0.04 0.14 -0.02 0.09 0.14 0.10 -0.24 0.05 0.01 0.01 -0.21 -0.05 -0.04 0.10 -0.05 -0.02 0.13 -0.02 -0.01 0.10 -0.03 0.07 0.48 0.01 0.01 0.18 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.07 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 -0.01 0.05 0.00 -0.01 0.01 -0.03 -0.01 -0.34 -0.01 0.01 -0.09 0.00 -0.01 -0.04 0.01 0.00 0.02 0.00 0.01 0.06 0.00 0.00 -0.09 0.00 0.01 -0.06 0.00 -0.02 0.08 0.02 0.02 -0.13 -0.06 0.00 -0.11 -0.01 0.01 -0.09 -0.28 0.09 -0.42 -0.05 -0.01 -0.47 0.22 -0.11 -0.46 0.04 0.01 -0.03 -0.08 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                        id="a15"
                        x3="-5.274193"
                        y3="-0.092201"
                        z3="-0.149033"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.533752"
                        y3="-2.295163"
                        z3="-0.221578"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.473275"
                        y3="1.27412"
                        z3="0.611571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.329294"
                        y3="0.955057"
                        z3="-0.044707"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.876401"
                        y3="-3.100038"
                        z3="-0.521986"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.782436"
                        y3="-1.452259"
                        z3="-0.415236"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.447311"
                        y3="-1.441275"
                        z3="-0.516361"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.995235"
                        y3="-0.713101"
                        z3="0.411848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.581931"
                        y3="-0.042445"
                        z3="-1.21008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.249686"
                        y3="0.922686"
                        z3="0.277284"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98672"
                        y3="2.761761"
                        z3="1.440818"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.288998"
                        y3="4.307217"
                        z3="0.841284"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.09257"
                        y3="3.195177"
                        z3="-0.318687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.869537"
                        y3="-2.604366"
                        z3="-0.091222"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO2S/c1-12(14)11(13)8-7-9-5-3-4-6-10(9)15-2/h3-8,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,10,11,7,9,8,12,5,6,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28SOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2;;s1s5;s5;s5;s6;s7;s9s10;s8;s3s4s12;s1;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
