<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299181</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.07801"
                        y3="-0.08699"
                        z3="-0.0280"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.4426"
                        y3="0.7993"
                        z3="1.37749"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.67409"
                        y3="-1.36881"
                        z3="0.2824"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.61098"
                        y3="0.6784"
                        z3="-1.12374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36722"
                        y3="-0.06859"
                        z3="-0.01387"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.27909"
                        y3="1.18676"
                        z3="0.00961"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.37218"
                        y3="-1.26814"
                        z3="-0.04019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68843"
                        y3="1.23783"
                        z3="0.03421"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.78249"
                        y3="-1.20559"
                        z3="-0.01953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.41552"
                        y3="0.04212"
                        z3="0.02194"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.53006"
                        y3="2.43867"
                        z3="0.00794"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3205"
                        y3="-2.58617"
                        z3="-0.10187"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42923"
                        y3="2.53674"
                        z3="0.07341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.62716"
                        y3="-2.44046"
                        z3="-0.0426"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.50701"
                        y3="0.08383"
                        z3="0.04205"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.15075"
                        y3="2.52648"
                        z3="0.92057"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22721"
                        y3="2.48269"
                        z3="-0.85264"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.06704"
                        y3="3.35652"
                        z3="-0.04432"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.93111"
                        y3="-2.69513"
                        z3="-1.0132"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.03001"
                        y3="-2.72697"
                        z3="0.73837"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.35537"
                        y3="-3.44892"
                        z3="-0.07731"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.16556"
                        y3="3.12108"
                        z3="0.96716"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.20355"
                        y3="3.15366"
                        z3="-0.80886"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.51843"
                        y3="2.3998"
                        z3="0.09401"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.45934"
                        y3="-3.02332"
                        z3="-0.96005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.40789"
                        y3="-3.09346"
                        z3="0.81474"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.70132"
                        y3="-2.21611"
                        z3="-0.0022"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.20029"
                        y3="0.46977"
                        z3="1.88271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C10H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1701999999999</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/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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-10184.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=000299181.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000299181</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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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 1 1 2 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 4 5 28 6 7 8 11 9 12 10 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7011 1.4473 1.4389 1.711 0.9685 1.4122 1.4094 1.4105 1.4906 1.4118 1.4902 1.3995 1.4958 1.3997 1.4963 1.0925 1.1072 1.1084 1.0962 1.1024 1.1087 1.0962 1.0999 1.1 1.098 1.0998 1.0998 1.0981</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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 16 16 17 7 7 7 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">3 4 5 4 5 5 28 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">101.3015 105.8215 101.6467 118.807 114.807 111.7727 114.9231 117.8611 121.016 121.119 119.3266 119.877 120.7964 119.0828 120.6433 120.2714 119.2115 121.7859 119.0026 119.4521 121.8098 118.738 121.796 119.0975 119.1062 111.7149 112.0638 114.0525 106.5128 106.156 105.8027 112.2775 112.2346 114.1149 105.0399 106.3936 106.1187 111.3401 111.3701 112.549 107.7348 106.7885 106.7698 111.3515 111.4353 112.5219 107.7699 106.7518 106.718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 4 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 14 14 7 7 7 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">28 28 28 6 7 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 16 17 18 16 17 18 10 14 10 14 19 20 21 19 20 21 9 15 9 15 22 23 24 22 23 24 8 15 8 15 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">23.0925 -101.4745 141.6505 56.8776 -123.8283 165.2809 -15.425 -55.5854 123.7088 -179.4203 0.5897 1.2862 -178.7038 179.6406 -0.9276 -1.0883 178.3435 -0.6035 179.3838 179.3863 -0.6263 -63.7193 55.7222 175.9005 116.2908 -124.2676 -4.0894 0.2152 -179.8688 -179.2188 0.6972 -61.1417 56.92 177.6904 118.2834 -123.6549 -2.8844 -0.2596 179.9389 179.7527 -0.0487 -59.8378 60.4307 -179.705 120.1495 -119.5819 0.2824 0.4566 -179.7419 -179.462 0.3394 -61.3049 59.0606 178.8856 118.6117 -121.0228 -1.1978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">144</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= 6786 NPrTT= 33746 LenC2= 6372 LenP2D= 21144.</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= 176 RedAO= T EigKep= 2.82D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 19 out of a maximum of 144</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">0.00070 0.00197 0.00461 0.00827 0.00849 0.01308 0.01496 0.01524 0.01598 0.01704 0.01885 0.02002 0.02046 0.02097 0.02747 0.07095 0.07130 0.07188 0.07244 0.07255 0.07275 0.07303 0.07356 0.09370 0.11424 0.14153 0.15321 0.15850 0.15971 0.15996 0.15999 0.16000 0.16000 0.16002 0.16005 0.16023 0.16056 0.16100 0.16116 0.17009 0.18143 0.19809 0.23518 0.24623 0.24990 0.24996 0.25763 0.26002 0.26498 0.31607 0.32534 0.32735 0.32809 0.32815 0.32928 0.33243 0.33371 0.33488 0.33688 0.33694 0.33700 0.33734 0.33898 0.33913 0.34128 0.34339 0.34528 0.35439 0.41079 0.42577 0.44129 0.45330 0.45476 0.52484 0.55822 0.58894 0.78301 0.96020</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.60587919D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142733 0.00000304 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000299 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">3.54448 3.05762 3.05992 3.62929 1.89276 2.68329 2.68214 2.69947 2.87041 2.70401 2.87125 2.66988 2.87128 2.66895 2.87300 2.07234 2.08314 2.08649 2.07888 2.08636 2.08301 2.07729 2.09108 2.08856 2.08418 2.08897 2.09034 2.08405 1.86809 1.89308 1.67487 2.02872 2.01257 1.94638 1.85891 2.00890 2.06097 2.21292 2.01909 2.16665 2.09741 2.01536 2.17482 2.09300 2.07999 2.11924 2.08394 2.08228 2.12240 2.07851 2.15566 2.06408 2.06340 1.94320 1.94294 1.92916 1.86612 1.88744 1.89260 1.95380 1.95244 1.92985 1.84559 1.88788 1.89070 1.95104 1.95335 1.92926 1.86911 1.87629 1.88122 1.95499 1.95279 1.92651 1.87087 1.87888 1.87614 1.06625 -1.13533 3.13952 1.26366 -1.90587 -3.06410 0.04956 -0.70073 2.41293 3.06189 -0.08807 -0.04893 3.08430 -3.06184 0.08386 0.04817 -3.08932 0.01447 -3.13006 -3.11912 0.01954 -0.72026 1.36022 -2.81844 2.41262 -1.79009 0.31444 -0.01309 3.13087 3.12460 -0.01463 -1.17825 0.88969 2.99864 1.96763 -2.24762 -0.13867 0.01645 -3.13579 -3.12227 0.00867 -1.12653 0.97017 3.06730 2.01212 -2.17436 -0.07724 -0.01718 3.13505 3.12211 -0.00884 -1.00373 1.09761 -3.09711 2.14022 -2.04162 0.04684</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00016 0.00017 0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">0.00054 -0.00002 -0.00017 0.00032 -0.00001 0.00001 -0.00001 -0.00005 0.00008 0.00008 0.00011 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 -0.00009 -0.00019 0.00007 0.00003 0.00013 -0.00006 -0.00024 0.00023 0.00001 0.00004 -0.00001 -0.00003 -0.00006 0.00007 -0.00001 -0.00003 0.00006 -0.00003 0.00002 0.00016 -0.00018 0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00004 0.00008 -0.00003 0.00003 -0.00002 -0.00018 0.00009 0.00005 0.00007 0.00000 -0.00005 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00007 -0.00002 -0.00007 0.00011 0.00010 0.00006 0.00009 0.00019 -0.00004 0.00006 0.00025 0.00035 -0.00012 0.00002 -0.00024 -0.00009 0.00048 -0.00015 0.00059 -0.00004 -0.00018 -0.00001 -0.00032 -0.00015 0.00200 0.00201 0.00201 0.00215 0.00217 0.00216 -0.00053 -0.00062 0.00007 -0.00003 0.00010 0.00003 -0.00004 -0.00055 -0.00063 -0.00069 0.00021 0.00022 0.00004 0.00006 -0.00012 -0.00010 -0.00009 0.00005 0.00007 0.00008 0.00016 0.00015 0.00026 0.00024 0.00082 0.00096 0.00086 0.00073 0.00086 0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00008 -0.00001 -0.00004 -0.00008 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00011 0.00008 0.00007 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00024 -0.00021 -0.00006 0.00006 -0.00008 0.00003 -0.00004 -0.00012 0.00013 -0.00001 0.00003 0.00012 -0.00015 0.00000 -0.00008 0.00007 -0.00001 -0.00008 0.00010 0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00028 0.00009 -0.00020 0.00012 -0.00018 -0.00012 -0.00015 0.00016 0.00006 -0.00016 0.00006 0.00003 0.00000 -0.00001 0.00003 -0.00007 0.00000 0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00029 -0.00039 -0.00034 0.00021 0.00002 0.00043 0.00024 0.00047 0.00028 -0.00009 -0.00009 0.00011 0.00011 -0.00035 0.00025 -0.00057 0.00004 0.00031 0.00007 0.00031 0.00007 0.00241 0.00281 0.00258 0.00241 0.00281 0.00258 0.00059 0.00068 0.00002 0.00010 -0.00067 -0.00087 -0.00068 -0.00004 -0.00024 -0.00005 -0.00026 -0.00030 -0.00003 -0.00007 -0.00011 -0.00022 -0.00013 -0.00035 -0.00045 -0.00037 -0.00022 -0.00018 -0.00030 -0.00026 -0.00028 -0.00031 -0.00030 -0.00020 -0.00022 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">0.00062 -0.00004 -0.00021 0.00024 -0.00002 0.00002 0.00001 -0.00007 0.00005 0.00006 0.00007 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00008 0.00005 0.00005 0.00001 -0.00002 -0.00008 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00020 -0.00030 -0.00025 0.00014 -0.00005 0.00016 -0.00010 -0.00036 0.00036 -0.00001 0.00007 0.00011 -0.00018 -0.00006 0.00000 0.00006 -0.00004 -0.00002 0.00006 0.00003 0.00011 -0.00015 0.00000 0.00000 0.00000 0.00028 -0.00003 -0.00016 0.00020 -0.00020 -0.00009 -0.00017 -0.00002 0.00015 -0.00012 0.00013 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00000 0.00004 0.00004 0.00002 -0.00004 0.00006 -0.00002 -0.00006 -0.00018 -0.00029 -0.00028 0.00031 0.00022 0.00039 0.00030 0.00071 0.00063 -0.00021 -0.00007 -0.00012 0.00002 0.00013 0.00011 0.00002 0.00000 0.00013 0.00007 -0.00001 -0.00008 0.00440 0.00483 0.00459 0.00456 0.00498 0.00474 0.00007 0.00006 0.00009 0.00008 -0.00057 -0.00085 -0.00072 -0.00059 -0.00087 -0.00074 -0.00005 -0.00008 0.00001 -0.00001 -0.00023 -0.00032 -0.00022 -0.00030 -0.00038 -0.00029 -0.00006 -0.00003 -0.00004 -0.00002 0.00054 0.00065 0.00057 0.00053 0.00064 0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">3.54510 3.05758 3.05971 3.62953 1.89275 2.68331 2.68215 2.69940 2.87045 2.70407 2.87132 2.66989 2.87125 2.66898 2.87303 2.07234 2.08305 2.08654 2.07893 2.08637 2.08299 2.07721 2.09109 2.08857 2.08418 2.08895 2.09035 2.08406 1.86829 1.89278 1.67463 2.02885 2.01252 1.94654 1.85881 2.00855 2.06133 2.21291 2.01916 2.16676 2.09723 2.01531 2.17481 2.09306 2.07995 2.11922 2.08401 2.08231 2.12251 2.07836 2.15566 2.06408 2.06340 1.94348 1.94291 1.92900 1.86632 1.88724 1.89251 1.95363 1.95242 1.93000 1.84547 1.88801 1.89072 1.95099 1.95337 1.92929 1.86905 1.87629 1.88126 1.95502 1.95281 1.92648 1.87093 1.87885 1.87608 1.06607 -1.13562 3.13925 1.26397 -1.90565 -3.06371 0.04985 -0.70002 2.41355 3.06167 -0.08814 -0.04905 3.08432 -3.06171 0.08397 0.04819 -3.08932 0.01460 -3.12999 -3.11913 0.01947 -0.71585 1.36505 -2.81385 2.41718 -1.78511 0.31918 -0.01302 3.13092 3.12469 -0.01455 -1.17882 0.88884 2.99792 1.96703 -2.24849 -0.13941 0.01640 -3.13587 -3.12226 0.00866 -1.12677 0.96986 3.06707 2.01182 -2.17474 -0.07752 -0.01724 3.13502 3.12206 -0.00886 -1.00319 1.09827 -3.09654 2.14075 -2.04098 0.04740</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">0.000168 0.000025 0.008330 0.001427</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">-3.550687e-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 1 1 2 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 4 5 28 6 7 8 11 9 12 10 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8757 1.618 1.6192 1.9205 1.0016 1.4199 1.4193 1.4285 1.519 1.4309 1.5194 1.4128 1.5194 1.4123 1.5203 1.0966 1.1023 1.1041 1.1001 1.1041 1.1023 1.0993 1.1066 1.1052 1.1029 1.1054 1.1062 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 16 16 17 7 7 7 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">3 4 5 4 5 5 28 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.0339 108.4658 95.9632 116.2371 115.3119 111.5193 106.5079 115.1017 118.0849 126.7911 115.6852 124.1401 120.173 115.4718 124.6078 119.92 119.1749 121.4237 119.4012 119.3057 121.6043 119.0898 123.51 118.2633 118.2239 111.3371 111.3224 110.5328 106.9206 108.1424 108.438 111.9444 111.8665 110.5724 105.7445 108.1677 108.3289 111.7864 111.9185 110.5383 107.092 107.5035 107.786 112.0125 111.8866 110.3812 107.1929 107.6517 107.4948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 4 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 14 14 7 7 7 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">28 28 28 6 7 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 16 17 18 16 17 18 10 14 10 14 19 20 21 19 20 21 9 15 9 15 22 23 24 22 23 24 8 15 8 15 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">61.0917 -65.0495 179.8814 72.4024 -109.1981 -175.5601 2.8394 -40.1489 138.2506 175.4332 -5.0458 -2.8035 176.7174 -175.4304 4.8051 2.7597 -177.0048 0.829 -179.339 -178.7124 1.1196 -41.2676 77.935 -161.4846 138.233 -102.5643 18.016 -0.7499 179.3854 179.0264 -0.8382 -67.5086 50.9754 171.8096 112.7367 -128.7793 -7.945 0.9426 -179.6675 -178.8929 0.497 -64.5457 55.5869 175.7431 115.286 -124.5815 -4.4253 -0.9845 179.6254 178.8835 -0.5066 -57.5095 62.8887 -177.4511 122.6255 -116.9762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.078011"
                                 y3="-0.086988"
                                 z3="-0.027997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.442595"
                                 y3="0.799304"
                                 z3="1.377487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.674089"
                                 y3="-1.368812"
                                 z3="0.282397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.610978"
                                 y3="0.678403"
                                 z3="-1.123736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.367218"
                                 y3="-0.068594"
                                 z3="-0.01387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.279092"
                                 y3="1.186757"
                                 z3="0.009608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.372179"
                                 y3="-1.268142"
                                 z3="-0.040192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.688431"
                                 y3="1.237831"
                                 z3="0.03421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.782485"
                                 y3="-1.205585"
                                 z3="-0.01953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.415523"
                                 y3="0.042123"
                                 z3="0.021935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.530058"
                                 y3="2.438671"
                                 z3="0.007941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.320496"
                                 y3="-2.586171"
                                 z3="-0.101872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.429232"
                                 y3="2.536742"
                                 z3="0.073412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.62716"
                                 y3="-2.440455"
                                 z3="-0.042601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.507009"
                                 y3="0.083832"
                                 z3="0.04205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.150751"
                                 y3="2.526476"
                                 z3="0.92057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.227208"
                                 y3="2.482689"
                                 z3="-0.852638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.067044"
                                 y3="3.356518"
                                 z3="-0.044322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.931105"
                                 y3="-2.695128"
                                 z3="-1.013195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.030011"
                                 y3="-2.726965"
                                 z3="0.738368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.355367"
                                 y3="-3.448915"
                                 z3="-0.077312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.165556"
                                 y3="3.121081"
                                 z3="0.967156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.203554"
                                 y3="3.15366"
                                 z3="-0.808861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.518425"
                                 y3="2.399795"
                                 z3="0.094005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.459338"
                                 y3="-3.023315"
                                 z3="-0.960053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.407889"
                                 y3="-3.093463"
                                 z3="0.814735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.70132"
                                 y3="-2.216113"
                                 z3="-0.002204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.200286"
                                 y3="0.469766"
                                 z3="1.882709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5,11H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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 1.701123 0.000000 1.447317 2.439987 0.000000 1.438931 2.509798 2.484408 0.000000 1.710950 2.645054 2.664582 2.612330 0.000000 2.679510 3.070634 3.914923 3.145695 1.412152 0.000000 2.720056 3.769231 3.064955 3.723215 1.409367 2.457168 0.000000 3.993132 4.366014 5.088002 4.487618 2.436134 1.410479 2.831599 0.000000 4.019298 4.880834 4.469771 4.906241 2.431872 2.825657 1.411844 2.445816 0.000000 4.495666 5.100211 5.287980 5.194529 2.785173 2.423773 2.428149 1.399475 1.399726 0.000000 2.962500 2.867225 4.378256 2.951180 2.512642 1.490643 3.815339 2.522776 4.316157 3.797379 0.000000 3.056179 4.260663 2.677504 4.116790 2.519548 3.821900 1.490236 4.321724 2.517008 3.795926 5.030409 0.000000 5.216271 5.334229 6.429690 5.503663 3.823026 2.539613 4.326837 1.495825 3.798938 2.495188 2.961638 5.816869 0.000000 5.260956 6.181837 5.418236 6.191463 3.820059 4.321205 2.541508 3.796959 1.496299 2.492418 5.811751 2.951851 4.982482 0.000000 5.588071 6.139469 6.354047 6.256384 3.877628 3.411297 3.414931 2.153834 2.154152 1.092468 4.673793 4.668985 2.679432 2.674570 0.000000 2.930833 2.204712 4.230968 3.118786 2.867314 2.160822 4.200179 3.241480 4.839002 4.438228 1.107186 5.279571 3.678867 6.314326 5.332264 0.000000 2.829689 3.047033 4.268001 2.289926 2.819957 2.166067 4.157745 3.291978 4.832772 4.471099 1.108401 5.203760 3.772273 6.304733 5.382174 1.775396 0.000000 4.057001 3.854760 5.472595 3.938177 3.452666 2.180765 4.634717 2.669063 4.874027 4.062629 1.096223 5.955590 2.503163 6.337120 4.748820 1.761537 1.758420 0.000000 3.014698 4.495667 2.544733 3.770266 2.866234 4.192819 2.163694 4.840165 3.251104 4.445667 5.249709 1.102372 6.312293 3.697048 5.341631 5.572507 5.188761 6.209463 0.000000 2.941955 3.852070 2.180707 4.190873 2.841143 4.190711 2.168054 4.858536 3.286205 4.478039 5.240923 1.108710 6.333651 3.750587 5.382378 5.257986 5.450751 6.230963 1.754642 0.000000 4.150459 5.290784 3.692401 5.189312 3.457271 4.637114 2.181154 4.873919 2.659424 4.054804 5.954403 1.096230 6.336539 2.485808 4.735757 6.242552 6.187859 6.811618 1.760421 1.762333 0.000000 5.412014 5.176299 6.637032 5.757932 4.189437 2.866575 4.847291 2.155149 4.454249 3.230466 2.941447 6.316328 1.099889 5.671276 3.446766 3.369513 3.902569 2.341425 6.880362 6.668106 6.894385 0.000000 5.426172 5.648877 6.740549 5.422708 4.198071 2.870915 4.847383 2.155579 4.450097 3.227509 2.941260 6.310018 1.099965 5.662219 3.441931 3.825657 3.496033 2.278233 6.638988 6.887061 6.895285 1.776722 0.000000 6.125281 6.304178 7.251560 6.481949 4.604650 3.460038 4.834318 2.168551 4.003142 2.603883 4.049584 6.295676 1.097962 4.923519 2.316574 4.743465 4.839839 3.584199 6.854374 6.883832 6.651443 1.764341 1.764190 0.000000 5.484367 6.641194 5.534721 6.279937 4.197030 4.839258 2.878022 4.442997 2.155657 3.219182 6.301333 2.941946 5.655368 1.099822 3.428730 6.882562 6.627084 6.874875 3.406704 3.892045 2.321004 6.446243 6.184117 5.625196 0.000000 5.465564 6.244799 5.392987 6.570667 4.187796 4.847710 2.864753 4.459478 2.156667 3.234268 6.315612 2.922601 5.678840 1.099784 3.449683 6.652731 6.862036 6.915185 3.827386 3.458223 2.266041 6.221135 6.457891 5.650542 1.776919 0.000000 6.159099 6.981689 6.437760 7.034285 4.600541 4.826107 3.461686 3.997847 2.168731 2.598747 6.290602 4.040035 4.920727 1.098081 2.308563 6.847354 6.862388 6.653116 4.765598 4.816109 3.566629 5.637718 5.632802 4.620532 1.763964 1.763546 0.000000 2.284792 0.968473 2.493642 3.070753 3.451538 4.016050 4.413658 5.282653 5.590467 5.931498 3.810703 4.644406 6.263978 6.792299 6.965973 3.058817 3.927724 4.766784 4.853040 4.029727 5.642731 6.054748 6.606763 7.215646 7.232859 6.729695 7.641924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                        <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="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">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   O  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  H  1S|2S|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="176">0.74092 1.22754 0.97538 1.00568 1.15910 0.40487 1.80135 1.79961 1.79803 0.20766 0.20766 0.20868 0.77105 0.74546 0.71979 0.46045 0.28440 0.38470 1.13233 0.85950 0.93648 0.93211 1.16635 1.22119 1.07520 0.43286 0.51019 0.36783 1.13252 0.85903 0.95715 1.01345 1.18597 1.03106 1.20169 0.43537 0.29263 0.45442 1.13253 0.85902 0.96048 1.01322 1.21389 1.14111 1.05774 0.42850 0.38172 0.32016 1.17412 0.81369 0.73599 0.62378 0.82508 0.96768 0.91245 -0.05990 0.10400 0.26021 1.17436 0.81379 0.75680 0.38356 0.92488 0.90969 0.75805 -0.09396 -0.14297 0.16985 1.17435 0.81378 0.75532 0.40096 0.92244 0.91014 0.76214 -0.10109 -0.10941 0.19322 1.17435 0.81390 0.75586 0.38050 0.91275 0.91873 0.77240 -0.27917 -0.05808 0.20832 1.17435 0.81390 0.75559 0.37763 0.90950 0.91989 0.77481 -0.27670 -0.06600 0.20783 1.17439 0.81388 0.75574 0.55184 0.94098 0.92808 0.75387 0.26158 0.30148 0.24538 1.17409 0.81426 0.71323 0.76243 0.93624 0.88609 0.95049 0.21477 0.16742 0.26102 1.17411 0.81426 0.71742 0.74361 0.94353 0.88322 0.93642 0.21630 0.16509 0.25008 1.17415 0.81427 0.72322 0.72729 0.92078 0.90099 0.93022 0.26022 0.18416 0.22283 1.17415 0.81427 0.72302 0.72795 0.91586 0.90618 0.92971 0.25243 0.19549 0.22162 0.51917 0.23298 0.49898 0.19830 0.50042 0.21567 0.51612 0.23740 0.50689 0.23721 0.50006 0.21964 0.51632 0.23520 0.51016 0.24956 0.51017 0.25017 0.51477 0.24737 0.51029 0.25018 0.51057 0.25146 0.51466 0.24612 0.47609 0.12260</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2899 -0.0797 1.5729</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5699</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3901 -86.0088 -93.0709</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3488 7.5803 1.4250</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2335 4.1478 -2.9143 1.3488 7.5803 1.4250</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.8062 6.0661 -1.1679 -32.0920 8.3261 27.7088 1.1046 -3.1498 -5.9466 4.7354</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2090.5909 -1512.7848 -231.5152 18.6212 86.3741 -2.5709 -17.1513 11.3934 -13.1863 -647.7189 -385.5061 -295.8880 13.7422 -13.6474 -11.0709</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="2.222281"
                                 y3="-0.08518"
                                 z3="-0.099752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.509451"
                                 y3="0.487861"
                                 z3="1.662987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.891718"
                                 y3="-1.551874"
                                 z3="-0.236352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.780948"
                                 y3="1.053284"
                                 z3="-1.106593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.304127"
                                 y3="-0.063513"
                                 z3="-0.006611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.283406"
                                 y3="1.229007"
                                 z3="0.013747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.378653"
                                 y3="-1.307808"
                                 z3="-0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.711162"
                                 y3="1.260709"
                                 z3="-0.019647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.80686"
                                 y3="-1.226216"
                                 z3="-0.032814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.426549"
                                 y3="0.042787"
                                 z3="-0.051403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.507695"
                                 y3="2.524105"
                                 z3="0.077752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.302112"
                                 y3="-2.665496"
                                 z3="0.04215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.474612"
                                 y3="2.574395"
                                 z3="-0.01791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.676079"
                                 y3="-2.473498"
                                 z3="-0.044602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.521948"
                                 y3="0.084623"
                                 z3="-0.082417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.353596"
                                 y3="2.443113"
                                 z3="0.779937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.931951"
                                 y3="2.784528"
                                 z3="-0.907779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.135036"
                                 y3="3.352844"
                                 z3="0.409862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.860952"
                                 y3="-2.876203"
                                 z3="-0.886418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.041608"
                                 y3="-2.728529"
                                 z3="0.857134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.438849"
                                 y3="-3.464808"
                                 z3="0.185115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.321295"
                                 y3="3.137264"
                                 z3="0.922371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.161028"
                                 y3="3.234905"
                                 z3="-0.846706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.55737"
                                 y3="2.392816"
                                 z3="-0.123035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.442225"
                                 y3="-3.133413"
                                 z3="-0.900064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.548534"
                                 y3="-3.073692"
                                 z3="0.875775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.741656"
                                 y3="-2.198388"
                                 z3="-0.115986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.502023"
                                 y3="0.531382"
                                 z3="1.789974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5,11H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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 1.875658 0.000000 1.618022 2.813207 0.000000 1.619240 2.839716 2.748897 0.000000 1.920536 2.820466 2.993931 2.931184 0.000000 2.831685 3.327062 4.228151 3.267462 1.419936 0.000000 2.875678 3.785871 3.287934 4.096491 1.419329 2.538642 0.000000 4.158101 4.608918 5.398526 4.626395 2.411457 1.428498 2.893653 0.000000 4.188129 4.944123 4.714246 5.234225 2.410152 2.889844 1.430901 2.488801 0.000000 4.650842 5.244170 5.555278 5.408563 2.733111 2.450392 2.453686 1.412842 1.412349 0.000000 3.127248 3.265929 4.732423 2.955278 2.596984 1.518953 3.933865 2.555187 4.408436 3.844920 0.000000 3.219506 4.176496 2.832628 4.614495 2.602441 3.938374 1.519401 4.412729 2.554390 3.845665 5.193794 0.000000 5.398225 5.658615 6.772835 5.578523 3.831458 2.571469 4.411898 1.519417 3.858854 2.532285 2.984265 5.930452 0.000000 5.449865 6.210896 5.646815 6.583704 3.832897 4.408722 2.576615 3.856941 1.520326 2.528636 5.926840 2.985633 5.051982 0.000000 5.746764 6.291805 6.620946 6.458618 3.829692 3.436134 3.438877 2.160108 2.159233 1.096636 4.713253 4.711911 2.701858 2.694607 0.000000 2.814380 2.436963 4.399839 2.743712 2.828996 2.177355 4.204664 3.380851 4.910502 4.554359 1.102348 5.267621 3.912668 6.410242 5.484255 0.000000 3.248551 3.791046 4.805817 2.540772 3.052475 2.178520 4.391813 3.177553 4.934848 4.419281 1.104122 5.567928 3.527137 6.435044 5.273322 1.772776 0.000000 4.199603 4.095335 5.799577 4.011306 3.469555 2.165550 4.685023 2.654370 4.894769 4.052194 1.100095 6.045390 2.502517 6.372574 4.732313 1.783421 1.788190 0.000000 3.203415 4.531440 2.510069 4.379010 2.999223 4.355755 2.186620 4.947839 3.250895 4.474977 5.497067 1.104056 6.448977 3.658061 5.350021 5.595941 5.661217 6.439982 0.000000 3.049084 3.626173 2.450130 4.602568 2.896937 4.257822 2.184297 4.925495 3.341066 4.531417 5.336915 1.102282 6.422655 3.833974 5.442667 5.181619 5.789710 6.210286 1.759096 0.000000 4.310991 5.147831 3.863887 5.696381 3.486772 4.699513 2.165810 4.898083 2.632535 4.038578 6.064202 1.099254 6.376325 2.457776 4.709090 6.202435 6.490586 6.828118 1.784411 1.784788 0.000000 5.663299 5.559133 7.106768 5.873036 4.242737 2.935989 4.938040 2.186576 4.496330 3.245782 3.015382 6.428769 1.106552 5.704521 3.430712 3.742586 3.749330 2.255852 7.039900 6.761723 6.904672 0.000000 5.549262 5.971448 6.986846 5.408340 4.202655 2.879144 4.952690 2.187203 4.548566 3.300398 2.912378 6.455374 1.105220 5.787444 3.515753 3.952909 3.126194 2.386948 6.817594 6.980150 6.994048 1.779004 0.000000 6.288512 6.604927 7.560698 6.552558 4.578021 3.477356 4.879946 2.168143 4.021172 2.608932 4.072139 6.364701 1.102900 4.946094 2.308823 4.993544 4.574196 3.594163 6.918591 6.952662 6.643184 1.781842 1.783980 0.000000 5.629373 6.648455 5.602921 6.697210 4.214854 4.952399 2.898336 4.540694 2.189340 3.287662 6.454895 2.939064 5.775666 1.105438 3.491433 6.951856 6.812279 7.007893 3.313204 3.922852 2.302380 6.531255 6.374747 5.690917 0.000000 5.713452 6.235991 5.757526 7.026030 4.239983 4.938331 2.931658 4.504443 2.188329 3.253764 6.427497 2.997956 5.718830 1.106162 3.441020 6.758028 7.043691 6.880583 3.843036 3.606744 2.254053 6.215286 6.550992 5.647839 1.780021 0.000000 6.327278 7.032568 6.665892 7.355205 4.575807 4.870663 3.480841 4.012174 2.166903 2.599335 6.355821 4.073727 4.939076 1.102831 2.293804 6.950381 6.877426 6.640814 4.715612 4.909951 3.550072 5.618255 5.705524 4.594907 1.782574 1.781372 0.000000 2.364097 1.001608 2.969583 3.030252 3.715933 4.239238 4.652754 5.566322 5.881833 6.227147 3.983547 4.849160 6.569818 7.110831 7.282967 3.048053 4.354286 4.805575 5.074443 4.189374 5.837429 6.438508 6.806708 7.547157 7.483389 7.102223 7.972152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8031697 0.5236718 0.3497099</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= 173 173 173 173 173 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="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= 6786 NPrTT= 33746 LenC2= 6313 LenP2D= 20754.</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= 176 RedAO= T EigKep= 3.34D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 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">-1011.47186041950</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.51530953467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043449115172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.91471799082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399408456155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.98337215772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068654166897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.08356053598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100188378260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09063799347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007077457490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09262833071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001990337245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09293279080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304460088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09296313774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030346935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09296449620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001358462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286172240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102773798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286208125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286193821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286215525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286216032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286216062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286216070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286216073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09286216070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1012.09286216</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">1.010031425348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.581303345044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.457923906557e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 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">-1.68778258e+00 -3.13369622e-02 6.18837785e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065841305 0.031643978 0.069428805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014496062 0.046551802 0.040147640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075016257 -0.166265417 0.031335202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067950211 0.097854907 -0.150165046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073379991 0.003617053 0.003117996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003944945 0.007679312 -0.000768980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004102935 -0.007934376 0.000714508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481390 -0.001029703 -0.000302723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004059212 0.002502878 0.000000689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494101 -0.000911341 0.000375382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009441580 0.023830106 -0.000869249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008410310 -0.023134191 0.004650729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003559109 0.009990762 0.000220376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004229322 -0.009862778 -0.000182505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002344448 -0.000047516 0.000036641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157101 -0.001947067 -0.002388000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931976 -0.001694976 0.002888044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005811220 -0.000295880 -0.000073341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705511 -0.000030218 -0.001273645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002839526 0.000655666 -0.003482481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005764411 0.001047367 -0.001166040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293632 0.003846849 0.002080058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088822 0.003875348 -0.002060930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881823 -0.003259332 -0.000008757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000808830 -0.003984704 -0.002331066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814129 -0.004059560 0.001948787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002397651 0.003622396 0.000132540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018091485 -0.012261365 0.007995366</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.166265417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033280231</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">-1012.17631502240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17636310442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048082021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634323001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019874411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17636437536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021145355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634350487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020870497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634159034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001914523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634380902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002218678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634377094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634387495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634388009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634388064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634388066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17634388068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1012.17634388</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008123327194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.484647480817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.411177444719e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 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="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-88.313404 -18.796348 -18.778939 -18.776558 -9.968076 -9.947016 -9.945139 -9.934627 -9.934126 -9.919887 -9.906662 -9.905979 -9.896693 -9.893547 -7.903612 -5.923190 -5.922374 -5.920726 -0.996882 -0.911894 -0.892356 -0.814174 -0.745368 -0.731594 -0.674015 -0.664879 -0.651275 -0.610906 -0.597251 -0.544969 -0.519812 -0.475946 -0.462582 -0.452914 -0.431363 -0.410028 -0.402596 -0.388104 -0.382067 -0.378491 -0.370526 -0.369740 -0.368422 -0.360718 -0.354339 -0.345986 -0.342361 -0.328250 -0.312820 -0.311810 -0.278765 -0.269828 -0.254580 -0.251095 -0.242150 -0.239537 -0.222124 -0.115223 -0.083181 -0.051819 -0.040347 0.002123 0.008983 0.051650 0.072955 0.076954 0.087959 0.088740 0.115378 0.117516 0.129498 0.131627 0.137714 0.142859 0.147677 0.149416 0.169827 0.170986 0.177450 0.188546 0.198491 0.207117 0.223154 0.239156 0.245109 0.256989 0.269351 0.272883 0.276542 0.288545 0.293406 0.307057 0.308814 0.323878 0.334080 0.345929 0.368085 0.371983 0.379934 0.388714 0.395125 0.404641 0.419410 0.420799 0.430865 0.449009 0.453656 0.455821 0.474028 0.483798 0.500788 0.534271 0.551661 0.562183 0.581751 0.604491 0.611169 0.611950 0.627800 0.671874 0.679958 0.718747 0.742339 0.776448 0.784193 0.790398 0.800476 0.816439 0.833321 0.852946 0.866417 0.881422 0.903727 0.923935 0.947398 0.984696 0.993880 1.024245 1.036152 1.064456 1.070842 1.087347 1.114355 1.120673 1.138041 1.139986 1.148342 1.164615 1.189615 1.207541 1.270084 1.276858 1.326419 1.354537 1.369634 1.380590 1.467219 1.624248 5.027564 5.074213 5.119855 7.347301 22.284264 22.554252 22.581178 22.613041 22.628613 22.637011 22.640412 22.689824 22.694971 22.819765 41.365107 41.417349 41.467009 191.580409</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">121.098334 29.119442 29.117853 29.118370 15.952803 15.955263 15.955156 15.955414 15.955338 15.953448 15.955637 15.955675 15.955036 15.954846 18.408411 17.471115 17.476645 17.477650 2.584347 2.770295 2.872397 1.508818 1.494251 1.702874 1.448920 1.678095 1.908163 1.788230 1.506473 1.803272 1.523277 1.950474 1.300429 1.982369 1.319247 2.475356 0.948770 0.956012 1.370691 1.228203 1.328982 1.713944 1.016324 1.365171 1.190377 1.208592 1.221480 1.501694 1.479124 1.077408 2.192540 2.298918 2.113741 2.194681 1.497975 2.459854 1.243458 3.328652 2.325550 1.490657 2.352511 2.881805 2.895258 1.483987 1.713426 1.136835 1.185342 1.211904 1.142027 1.093189 0.974710 0.904336 1.013757 0.953994 1.009882 1.140512 1.339601 1.112092 1.202354 1.158898 1.168357 1.294379 1.454273 1.343592 1.246824 1.653160 1.654110 1.459059 1.518282 1.356495 1.445434 1.392076 1.348804 1.487358 2.456680 1.821183 2.273171 2.559735 1.926852 1.857782 1.929882 2.158969 2.309242 2.486535 1.561659 1.568080 1.770209 2.361735 1.835165 2.550874 1.876982 2.449476 2.375423 2.037989 3.222664 2.501846 2.484795 3.146719 2.504333 2.278293 2.452075 2.456629 2.779070 2.490656 2.293388 2.532842 2.449872 2.558945 2.970540 2.833000 3.019794 3.099260 2.904324 2.928530 2.950104 2.999207 3.044050 2.763586 2.582569 2.676141 2.744139 2.923179 3.061173 2.814320 2.685141 2.625579 2.650166 2.863979 2.980982 2.923728 3.082543 3.017855 3.734773 3.135184 3.081984 3.069890 4.289559 4.834843 13.806625 13.877450 13.878939 29.715676 57.412581 57.418472 57.414286 57.394061 57.400510 57.388961 57.390866 57.395005 57.393216 57.390107 105.859962 105.854593 105.851564 495.359447</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.008123327194D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3414.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T08:44:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.097676 -0.634036 -0.563290 -0.508387 -0.357094 0.345952 0.278135 0.400440 0.409204 -0.727198 -0.880025 -0.844039 -0.858136 -0.860677 0.247854 0.302725 0.283915 0.246472 0.255896 0.280306 0.248483 0.240274 0.239659 0.237861 0.239530 0.237973 0.239218 0.401308</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.94702 -9.94514 -9.93463 -9.93413 -9.91989 -9.90666 -9.90598 -9.89669 -9.89355 -7.90361 -5.92319 -5.92237 -5.92073 -0.99688 -0.91189 -0.89236 -0.81417 -0.74537 -0.73159 -0.67402 -0.66488 -0.65127 -0.61091 -0.59725 -0.54497 -0.51981 -0.47595 -0.46258 -0.45291 -0.43136 -0.41003 -0.40260 -0.38810 -0.38207 -0.37849 -0.37053 -0.36974 -0.36842 -0.36072 -0.35434 -0.34599 -0.34236 -0.32825 -0.31282 -0.31181 -0.27877 -0.26983 -0.25458 -0.25109 -0.24215 -0.23954 -0.22212</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.11522 -0.08318 -0.05182 -0.04035 0.00212 0.00898 0.05165 0.07295 0.07695 0.08796 0.08874 0.11538 0.11752 0.12950 0.13163 0.13771 0.14286 0.14768 0.14942 0.16983 0.17099 0.17745 0.18855 0.19849 0.20712 0.22315 0.23916 0.24511 0.25699 0.26935 0.27288 0.27654 0.28854 0.29341 0.30706 0.30881 0.32388 0.33408 0.34593 0.36809 0.37198 0.37993 0.38871 0.39512 0.40464 0.41941 0.42080 0.43087 0.44901 0.45366 0.45582 0.47403 0.48380 0.50079 0.53427 0.55166 0.56218 0.58175 0.60449 0.61117 0.61195 0.62780 0.67187 0.67996 0.71875 0.74234 0.77645 0.78419 0.79040 0.80048 0.81644 0.83332 0.85295 0.86642 0.88142 0.90373 0.92393 0.94740 0.98470 0.99388 1.02424 1.03615 1.06446 1.07084 1.08735 1.11435 1.12067 1.13804 1.13999 1.14834 1.16462 1.18961 1.20754 1.27008 1.27686 1.32642 1.35454 1.36963 1.38059 1.46722 1.62425 5.02756 5.07421 5.11986 7.34730 22.28426 22.55425 22.58118 22.61304 22.62861 22.63701 22.64041 22.68982 22.69497 22.81976 41.36511 41.41735 41.46701 191.58041</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="176">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   O  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  H  1S|2S|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="176">0.74110 1.22728 0.97883 1.00431 1.15557 0.60062 1.79821 1.79618 1.79472 0.20923 0.20831 0.21022 0.71159 0.69733 0.65716 0.53274 0.29109 0.45878 1.13265 0.85921 0.96349 0.96070 1.05398 1.29668 0.98714 0.34905 0.56379 0.40586 1.13286 0.85885 0.98309 1.01160 1.16778 0.89486 1.20010 0.46327 0.30062 0.48821 1.13287 0.85888 0.98162 1.01624 1.19846 1.03337 1.02834 0.47880 0.37841 0.39135 1.17447 0.81362 0.74034 0.73210 0.71000 0.95507 0.88355 -0.01546 0.05648 0.27113 1.17440 0.81385 0.75552 0.42183 0.91069 0.90031 0.76186 -0.10749 -0.13578 0.18263 1.17440 0.81384 0.75403 0.44073 0.90754 0.90218 0.76340 -0.11722 -0.11504 0.19337 1.17441 0.81393 0.75602 0.40895 0.89824 0.90996 0.76706 -0.26186 -0.05406 0.21091 1.17441 0.81393 0.75578 0.40789 0.89506 0.91121 0.76831 -0.25736 -0.05774 0.21238 1.17440 0.81392 0.75457 0.54832 0.93615 0.91735 0.75892 0.25116 0.27805 0.25117 1.17415 0.81427 0.71946 0.73863 0.93348 0.86944 0.94485 0.20799 0.16426 0.24690 1.17415 0.81429 0.72045 0.73673 0.94153 0.86304 0.94040 0.20922 0.15907 0.25043 1.17418 0.81429 0.72246 0.73769 0.91443 0.89251 0.92692 0.24978 0.18221 0.22501 1.17418 0.81428 0.72234 0.73779 0.90814 0.89857 0.92682 0.24520 0.19339 0.22219 0.51694 0.24399 0.50422 0.22470 0.50285 0.21966 0.51400 0.25143 0.50396 0.22721 0.50451 0.23190 0.51475 0.24573 0.50741 0.25413 0.50798 0.25112 0.51232 0.25227 0.50794 0.25264 0.50759 0.25397 0.51242 0.25149 0.47533 0.14918</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 O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.926756 -0.572556 -0.501248 -0.498332 -0.321312 0.322178 0.282746 0.376438 0.376139 -0.684012 -0.813442 -0.809309 -0.839488 -0.842904 0.239066 0.271073 0.277483 0.234573 0.268835 0.263589 0.239521 0.238460 0.240900 0.235406 0.239415 0.238437 0.236094 0.375493</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.82444656e+00 1.33859709e-01 4.91839378e-01</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">-4.6373 0.3402 1.2501</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8149</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.3858 -84.6990 -96.4179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8768 8.0146 1.3680</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1151 5.8019 -5.9170 2.8768 8.0146 1.3680</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-63.7799 7.3714 -5.5673 -38.3983 14.2151 34.4458 -8.6507 -1.5354 1.2491 5.4145</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2220.2498 -1584.0714 -279.3442 46.6390 133.1789 5.7688 -5.5020 -7.4140 -4.3761 -691.7300 -433.4681 -311.7529 20.4255 0.0211 -6.5936</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">-1012.1763439</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.977E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.788E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0855625,4.3135683,-4.3991309,2.1388078,5.9586352,1.0170573</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H14O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8244466 0.1338597 0.4918394</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="2.22228094"
                        y3="-0.08518041"
                        z3="-0.09975206">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026743 0.000035262 -0.000031337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000408 0.000049905 0.000013724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020546 -0.000009879 -0.000005072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007802 0.000023809 0.000024018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000040720 -0.000055278 0.000023400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001525 0.000014664 -0.000011524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005439 -0.000023032 0.000016766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000641 0.000021605 -0.000015478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007677 0.000006298 -0.000001762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001402 -0.000007073 -0.000006658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019203 -0.000051072 0.000004886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000056282 -0.000030259 0.000015779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003278 -0.000018504 -0.000010940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005715 0.000004879 0.000006785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000609 -0.000000428 0.000001023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004522 0.000006437 -0.000009132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019384 0.000016665 -0.000014057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008361 0.000008852 0.000024330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016575 0.000010561 0.000005757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002679 -0.000009658 -0.000014600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029826 0.000010972 -0.000005354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000146 0.000002871 0.000002278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000349 0.000006245 -0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002777 0.000000755 0.000000755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007320 0.000002815 -0.000006632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002691 0.000001500 -0.000003827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005672 -0.000001925 0.000003170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011782 -0.000016986 -0.000005704</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.5094514"
                        y3="0.48786064"
                        z3="1.66298745"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.89171787"
                        y3="-1.55187362"
                        z3="-0.23635246"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.78094845"
                        y3="1.05328391"
                        z3="-1.1065925"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30412698"
                        y3="-0.06351319"
                        z3="-0.00661096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.28340614"
                        y3="1.22900659"
                        z3="0.01374697"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3786527"
                        y3="-1.30780788"
                        z3="-0.0005168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71116152"
                        y3="1.26070928"
                        z3="-0.01964661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.80686048"
                        y3="-1.22621641"
                        z3="-0.03281434"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42654895"
                        y3="0.04278683"
                        z3="-0.05140265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.50769543"
                        y3="2.52410517"
                        z3="0.0777523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.30211174"
                        y3="-2.66549624"
                        z3="0.04215027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.47461181"
                        y3="2.57439453"
                        z3="-0.01791012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.67607857"
                        y3="-2.47349818"
                        z3="-0.04460155"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.52194808"
                        y3="0.08462278"
                        z3="-0.08241666"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.3535959"
                        y3="2.44311261"
                        z3="0.77993733"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.93195101"
                        y3="2.78452789"
                        z3="-0.90777887"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1350358"
                        y3="3.35284448"
                        z3="0.40986213"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86095217"
                        y3="-2.87620326"
                        z3="-0.8864184"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.04160773"
                        y3="-2.72852907"
                        z3="0.85713374"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.43884866"
                        y3="-3.46480779"
                        z3="0.18511506"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3212945"
                        y3="3.13726362"
                        z3="0.92237136"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.16102819"
                        y3="3.23490475"
                        z3="-0.84670647"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.55737043"
                        y3="2.39281646"
                        z3="-0.12303509"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.44222498"
                        y3="-3.13341334"
                        z3="-0.90006447"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.54853436"
                        y3="-3.07369202"
                        z3="0.8757755"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.74165564"
                        y3="-2.1983883"
                        z3="-0.1159859"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50202317"
                        y3="0.53138216"
                        z3="1.78997379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1701999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299181</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14O3S)]</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="2.22228"
                        y3="-0.08518"
                        z3="-0.09975"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.50945"
                        y3="0.48786"
                        z3="1.66299"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.89172"
                        y3="-1.55187"
                        z3="-0.23635"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.78095"
                        y3="1.05328"
                        z3="-1.10659"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30413"
                        y3="-0.06351"
                        z3="-0.00661"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.28341"
                        y3="1.22901"
                        z3="0.01375"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.37865"
                        y3="-1.30781"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71116"
                        y3="1.26071"
                        z3="-0.01965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.80686"
                        y3="-1.22622"
                        z3="-0.03281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42655"
                        y3="0.04279"
                        z3="-0.0514"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5077"
                        y3="2.52411"
                        z3="0.07775"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.30211"
                        y3="-2.6655"
                        z3="0.04215"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.47461"
                        y3="2.57439"
                        z3="-0.01791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.67608"
                        y3="-2.4735"
                        z3="-0.0446"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.52195"
                        y3="0.08462"
                        z3="-0.08242"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.3536"
                        y3="2.44311"
                        z3="0.77994"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.93195"
                        y3="2.78453"
                        z3="-0.90778"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.13504"
                        y3="3.35284"
                        z3="0.40986"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86095"
                        y3="-2.8762"
                        z3="-0.88642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.04161"
                        y3="-2.72853"
                        z3="0.85713"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.43885"
                        y3="-3.46481"
                        z3="0.18512"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3213"
                        y3="3.13726"
                        z3="0.92237"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.16103"
                        y3="3.2349"
                        z3="-0.84671"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.55737"
                        y3="2.39282"
                        z3="-0.12304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.44223"
                        y3="-3.13341"
                        z3="-0.90006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.54853"
                        y3="-3.07369"
                        z3="0.87578"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.74166"
                        y3="-2.19839"
                        z3="-0.11599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50202"
                        y3="0.53138"
                        z3="1.78997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C10H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1701999999999</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/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5,11H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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-11084.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=000299181-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">000299181</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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000058 0.000023 0.030724 0.006192</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">-1.016205e-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">1053.1703647500</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="2.222281"
                                 y3="-0.08518"
                                 z3="-0.099752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.509451"
                                 y3="0.487861"
                                 z3="1.662987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.891718"
                                 y3="-1.551874"
                                 z3="-0.236352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.780948"
                                 y3="1.053284"
                                 z3="-1.106593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.304127"
                                 y3="-0.063513"
                                 z3="-0.006611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.283406"
                                 y3="1.229007"
                                 z3="0.013747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.378653"
                                 y3="-1.307808"
                                 z3="-0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.711162"
                                 y3="1.260709"
                                 z3="-0.019647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.80686"
                                 y3="-1.226216"
                                 z3="-0.032814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.426549"
                                 y3="0.042787"
                                 z3="-0.051403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.507695"
                                 y3="2.524105"
                                 z3="0.077752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.302112"
                                 y3="-2.665496"
                                 z3="0.04215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.474612"
                                 y3="2.574395"
                                 z3="-0.01791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.676079"
                                 y3="-2.473498"
                                 z3="-0.044602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.521948"
                                 y3="0.084623"
                                 z3="-0.082417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.353596"
                                 y3="2.443113"
                                 z3="0.779937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.931951"
                                 y3="2.784528"
                                 z3="-0.907779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.135036"
                                 y3="3.352844"
                                 z3="0.409862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.860952"
                                 y3="-2.876203"
                                 z3="-0.886418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.041608"
                                 y3="-2.728529"
                                 z3="0.857134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.438849"
                                 y3="-3.464808"
                                 z3="0.185115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.321295"
                                 y3="3.137264"
                                 z3="0.922371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.161028"
                                 y3="3.234905"
                                 z3="-0.846706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.55737"
                                 y3="2.392816"
                                 z3="-0.123035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.442225"
                                 y3="-3.133413"
                                 z3="-0.900064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.548534"
                                 y3="-3.073692"
                                 z3="0.875775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.741656"
                                 y3="-2.198388"
                                 z3="-0.115986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.502023"
                                 y3="0.531382"
                                 z3="1.789974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5,11H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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 1.875658 0.000000 1.618022 2.813207 0.000000 1.619240 2.839716 2.748898 0.000000 1.920536 2.820465 2.993932 2.931184 0.000000 2.831684 3.327062 4.228151 3.267462 1.419936 0.000000 2.875678 3.785871 3.287934 4.096491 1.419329 2.538643 0.000000 4.158101 4.608918 5.398527 4.626395 2.411457 1.428498 2.893653 0.000000 4.188129 4.944122 4.714246 5.234224 2.410152 2.889844 1.430900 2.488800 0.000000 4.650842 5.244170 5.555278 5.408563 2.733111 2.450393 2.453686 1.412841 1.412349 0.000000 3.127248 3.265928 4.732423 2.955278 2.596984 1.518952 3.933865 2.555187 4.408435 3.844920 0.000000 3.219506 4.176496 2.832627 4.614495 2.602441 3.938374 1.519401 4.412729 2.554390 3.845665 5.193793 0.000000 5.398226 5.658615 6.772836 5.578523 3.831459 2.571469 4.411898 1.519418 3.858855 2.532286 2.984265 5.930452 0.000000 5.449866 6.210896 5.646815 6.583704 3.832897 4.408722 2.576615 3.856940 1.520327 2.528636 5.926839 2.985634 5.051982 0.000000 5.746764 6.291805 6.620946 6.458617 3.829692 3.436134 3.438877 2.160107 2.159233 1.096636 4.713253 4.711911 2.701858 2.694607 0.000000 2.814379 2.436963 4.399839 2.743712 2.828996 2.177355 4.204664 3.380851 4.910501 4.554359 1.102348 5.267621 3.912668 6.410242 5.484256 0.000000 3.248551 3.791045 4.805818 2.540772 3.052475 2.178520 4.391813 3.177554 4.934847 4.419281 1.104122 5.567928 3.527137 6.435044 5.273322 1.772776 0.000000 4.199602 4.095334 5.799577 4.011306 3.469555 2.165549 4.685023 2.654370 4.894767 4.052194 1.100095 6.045389 2.502516 6.372574 4.732312 1.783421 1.788190 0.000000 3.203415 4.531439 2.510068 4.379010 2.999223 4.355755 2.186619 4.947838 3.250895 4.474977 5.497067 1.104055 6.448978 3.658061 5.350021 5.595941 5.661217 6.439981 0.000000 3.049084 3.626172 2.450130 4.602569 2.896937 4.257823 2.184297 4.925496 3.341066 4.531418 5.336915 1.102282 6.422656 3.833975 5.442667 5.181619 5.789710 6.210285 1.759096 0.000000 4.310991 5.147832 3.863888 5.696381 3.486772 4.699514 2.165810 4.898083 2.632535 4.038578 6.064202 1.099255 6.376325 2.457776 4.709090 6.202435 6.490586 6.828118 1.784411 1.784788 0.000000 5.663300 5.559133 7.106769 5.873036 4.242738 2.935989 4.938041 2.186577 4.496330 3.245782 3.015382 6.428769 1.106551 5.704521 3.430712 3.742587 3.749331 2.255852 7.039900 6.761723 6.904673 0.000000 5.549261 5.971447 6.986847 5.408340 4.202655 2.879144 4.952690 2.187203 4.548566 3.300398 2.912377 6.455374 1.105220 5.787444 3.515753 3.952908 3.126194 2.386947 6.817594 6.980150 6.994048 1.779003 0.000000 6.288511 6.604926 7.560698 6.552557 4.578020 3.477355 4.879946 2.168142 4.021171 2.608932 4.072138 6.364700 1.102899 4.946093 2.308822 4.993543 4.574196 3.594162 6.918590 6.952662 6.643184 1.781841 1.783980 0.000000 5.629373 6.648455 5.602921 6.697210 4.214854 4.952399 2.898335 4.540693 2.189340 3.287661 6.454894 2.939064 5.775666 1.105437 3.491433 6.951856 6.812279 7.007892 3.313204 3.922852 2.302380 6.531254 6.374747 5.690916 0.000000 5.713452 6.235990 5.757525 7.026030 4.239983 4.938331 2.931658 4.504443 2.188329 3.253764 6.427496 2.997956 5.718831 1.106162 3.441020 6.758028 7.043691 6.880582 3.843035 3.606744 2.254053 6.215286 6.550992 5.647839 1.780020 0.000000 6.327279 7.032568 6.665892 7.355205 4.575807 4.870663 3.480841 4.012174 2.166904 2.599335 6.355821 4.073728 4.939077 1.102831 2.293804 6.950381 6.877426 6.640813 4.715612 4.909952 3.550073 5.618255 5.705524 4.594906 1.782574 1.781372 0.000000 2.364097 1.001608 2.969583 3.030253 3.715933 4.239238 4.652754 5.566322 5.881832 6.227147 3.983547 4.849160 6.569818 7.110831 7.282967 3.048053 4.354286 4.805575 5.074442 4.189374 5.837429 6.438508 6.806707 7.547156 7.483389 7.102222 7.972152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14O3S</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="2.006866"
                                 y3="-0.118964"
                                 z3="-0.163187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.343058"
                                 y3="0.463543"
                                 z3="1.587742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.639466"
                                 y3="-1.60199"
                                 z3="-0.299015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.570903"
                                 y3="0.996875"
                                 z3="-1.19212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.092019"
                                 y3="-0.051957"
                                 z3="-0.031551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.465094"
                                 y3="1.253974"
                                 z3="-0.011897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.618932"
                                 y3="-1.279973"
                                 z3="0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.892127"
                                 y3="1.31847"
                                 z3="-0.016763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.045246"
                                 y3="-1.165583"
                                 z3="-0.003824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.635835"
                                 y3="0.117225"
                                 z3="-0.02223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.356726"
                                 y3="2.530913"
                                 z3="0.023532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.031157"
                                 y3="-2.652631"
                                 z3="0.042527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.624967"
                                 y3="2.649468"
                                 z3="-0.01238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.942981"
                                 y3="-2.392426"
                                 z3="0.014063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.730387"
                                 y3="0.184165"
                                 z3="-0.031526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.214695"
                                 y3="2.436824"
                                 z3="0.709248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.766656"
                                 y3="2.7723"
                                 z3="-0.972849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.259863"
                                 y3="3.377372"
                                 z3="0.360481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.565934"
                                 y3="-2.884822"
                                 z3="-0.895043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.785487"
                                 y3="-2.725256"
                                 z3="0.842988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.72492"
                                 y3="-3.433187"
                                 z3="0.208185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.439586"
                                 y3="3.217303"
                                 z3="0.919099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.313256"
                                 y3="3.294833"
                                 z3="-0.853718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.713535"
                                 y3="2.492084"
                                 z3="-0.093852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.741875"
                                 y3="-3.065472"
                                 z3="-0.839492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.810515"
                                 y3="-2.986877"
                                 z3="0.937467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.003184"
                                 y3="-2.093349"
                                 z3="-0.038462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.338753"
                                 y3="0.485206"
                                 z3="1.694233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5,11H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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">0.8031697 0.5236718 0.3497099</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= 6786 NPrTT= 33746 LenC2= 6313 LenP2D= 20754.</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= 176 RedAO= T EigKep= 3.34D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 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">-1011.50244526002</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.68780707803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185361818013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.27030193961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.417505138419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.30057705948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030275119862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09932395190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.798746892424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.98334901355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.115974938346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.14495005198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161601038430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17288118865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027931136662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17576200045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002880811801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17627296665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000510966200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17631292417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039957527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17631752605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004601881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633682032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019294268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633671810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633697564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633699665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633710848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633711462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633711462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633711465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17633711466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1012.17633711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008123346392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.484647581797e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.411177533541e+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=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   939524096 MDV=   818096483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096483 LenY=   818065066</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=  15576 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= 939523636 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=124094524.</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= 15576 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= 7.80D-15 1.15D-09 XBig12= 3.97D+02 9.10D+00.</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= 7.80D-15 1.15D-09 XBig12= 3.19D+02 3.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 6.27D-01 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 3.07D-04 1.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 3.34D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 3.55D-12 2.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 1.14D-15 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 399 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 146.47 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">178.068 0.097 169.359 -0.046 -0.424 91.991</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">327.173 -6.128 369.495 -14.520 -8.063 204.476</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">PT1426S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T08:50:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-88.31341 -18.79635 -18.77894 -18.77656 -9.96807 -9.94701 -9.94514 -9.93462 -9.93412 -9.91988 -9.90666 -9.90598 -9.89670 -9.89355 -7.90361 -5.92319 -5.92238 -5.92073 -0.99688 -0.91189 -0.89236 -0.81417 -0.74537 -0.73159 -0.67401 -0.66488 -0.65127 -0.61091 -0.59725 -0.54497 -0.51981 -0.47594 -0.46258 -0.45291 -0.43136 -0.41003 -0.40259 -0.38810 -0.38207 -0.37849 -0.37052 -0.36974 -0.36842 -0.36072 -0.35434 -0.34599 -0.34236 -0.32825 -0.31282 -0.31181 -0.27876 -0.26983 -0.25458 -0.25109 -0.24215 -0.23954 -0.22212</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.11522 -0.08318 -0.05182 -0.04035 0.00212 0.00898 0.05165 0.07296 0.07696 0.08796 0.08874 0.11538 0.11752 0.12950 0.13163 0.13771 0.14286 0.14768 0.14942 0.16983 0.17099 0.17745 0.18855 0.19849 0.20712 0.22316 0.23915 0.24511 0.25700 0.26935 0.27289 0.27655 0.28854 0.29341 0.30706 0.30881 0.32388 0.33408 0.34593 0.36809 0.37199 0.37994 0.38873 0.39513 0.40464 0.41942 0.42080 0.43088 0.44901 0.45366 0.45581 0.47403 0.48380 0.50078 0.53427 0.55166 0.56218 0.58175 0.60449 0.61117 0.61195 0.62780 0.67186 0.67996 0.71875 0.74234 0.77645 0.78419 0.79040 0.80048 0.81644 0.83332 0.85295 0.86642 0.88142 0.90372 0.92394 0.94740 0.98470 0.99388 1.02425 1.03615 1.06445 1.07084 1.08736 1.11435 1.12067 1.13804 1.13999 1.14834 1.16462 1.18962 1.20755 1.27007 1.27686 1.32641 1.35454 1.36963 1.38059 1.46722 1.62424 5.02756 5.07421 5.11985 7.34729 22.28427 22.55425 22.58118 22.61304 22.62861 22.63701 22.64041 22.68983 22.69497 22.81977 41.36511 41.41735 41.46701 191.58041</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 O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.926722 -0.572550 -0.501239 -0.498317 -0.321359 0.322154 0.282765 0.376504 0.376166 -0.684047 -0.813448 -0.809349 -0.839490 -0.842907 0.239072 0.271078 0.277494 0.234581 0.268852 0.263600 0.239527 0.238458 0.240898 0.235406 0.239409 0.238435 0.236095 0.375491</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.926722 -0.197059 -0.501239 -0.498317 -0.321359 0.322154 0.282765 0.376504 0.376166 -0.444975 -0.030295 -0.037370 -0.124729 -0.128968</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.81042263e+00 1.80650052e-01 5.27278128e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78068049e+02 9.65002543e-02 1.69358681e+02 -4.62100657e-02 -4.24269030e-01 9.19908132e+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">-5.7420 -0.0018 -0.0018 -0.0016 4.2776 9.2882 32.6880 60.5613 95.9016</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>
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