<?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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139804</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.8854"
                        y3="-0.7448"
                        z3="0.1193"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1921"
                        y3="-1.7122"
                        z3="0.6678"/>
                  <atom elementType="N" id="a3" x3="1.0879" y3="0.1074" z3="0.0248"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1554"
                        y3="1.4651"
                        z3="-0.5115"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3758"
                        y3="-0.4954"
                        z3="0.3471"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1266"
                        y3="-0.5663"
                        z3="0.2156"/>
                  <atom elementType="C" id="a7" x3="1.0977" y3="2.5012" z3="0.5920"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.9493"
                        y3="-1.2454"
                        z3="-0.8374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3739"
                        y3="0.2095"
                        z3="-0.1717"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.0881"
                        y3="0.4811"
                        z3="-0.4460"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.0873"
                        y3="1.5766"
                        z3="-1.0780"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.3492"
                        y3="1.6470"
                        z3="-1.2252"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.0696"
                        y3="0.2773"
                        z3="0.6950"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.2317"
                        y3="-1.2003"
                        z3="1.1737"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1879"
                        y3="2.4167"
                        z3="1.1924"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9482"
                        y3="2.3969"
                        z3="1.2739"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1311"
                        y3="3.5092"
                        z3="0.1668"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.2691"
                        y3="-2.0364"
                        z3="-1.1706"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.1213"
                        y3="-0.5764"
                        z3="-1.6866"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9044"
                        y3="-1.7076"
                        z3="-0.5696"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.4355"
                        y3="1.1300"
                        z3="0.4110"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3376"
                        y3="0.4320"
                        z3="-1.2414"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9185"
                        y3="0.7248"
                        z3="-1.4980"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.0196"
                        y3="1.3894"
                        z3="0.1585"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.0962"
                        y3="0.0707"
                        z3="-0.3429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.14600000000002</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/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,4,5,9,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:25SO1NCCC3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s6;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/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-30863.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=000139804.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000139804</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 6 4 5 6 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8111 1.808 1.2336 1.4613 1.4581 1.4019 1.5148 1.0963 1.092 1.5147 1.0952 1.0959 1.5191 1.0933 1.0951 1.0945 1.0952 1.0947 1.0943 1.0912 1.0932 1.0931 1.0932 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">9 4 4 5 3 3 3 7 7 11 3 3 3 8 8 13 2 2 3 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 6 6 21 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">10 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 3 9 9 15 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">98.4913 115.1145 122.4422 122.4434 111.4923 108.869 111.1323 109.832 109.5159 105.8378 111.486 109.7608 108.4524 110.9707 108.7318 107.3087 122.8387 121.6171 115.5442 112.2646 111.0323 110.2282 107.2758 108.0536 107.8134 111.1236 111.3167 110.3774 107.6366 108.148 108.1092 112.0367 108.155 106.9887 109.9394 109.0356 110.6533 110.4179 110.4127 109.23 109.707 108.5122 108.5125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 10 10 9 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 21 22 23 24 25 7 11 12 7 11 12 8 13 14 8 13 14 2 9 2 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-179.9981 58.6759 -60.5537 60.7349 -60.7624 179.9876 -89.993 31.3324 147.5198 90.0011 -148.6735 -32.4861 -90.0062 33.3673 150.3128 89.9996 -146.6268 -29.6814 -179.9946 -0.0445 -0.0009 179.9491 -58.4477 61.6332 -178.9615 -179.2112 -59.1303 60.2749 64.9632 -174.9559 -55.5506 -58.8292 61.1322 -178.8097 178.4881 -61.5506 58.5075 60.6864 -179.3523 -59.2942 0.1882 120.4811 -118.0474 -179.7624 -59.4695 62.0019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 21575 LenC2= 4212 LenP2D= 14097.</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= 138 RedAO= T EigKep= 3.43D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 9 out of a maximum of 123</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="69">0.00191 0.00268 0.00513 0.00564 0.00584 0.00680 0.00852 0.01066 0.01701 0.03733 0.04254 0.04345 0.05356 0.05594 0.05647 0.05687 0.05717 0.05800 0.06200 0.07033 0.09521 0.09654 0.09694 0.10277 0.10863 0.12734 0.13014 0.13872 0.14465 0.15814 0.15985 0.16000 0.16002 0.16013 0.16105 0.16334 0.16406 0.20743 0.21971 0.22150 0.23022 0.24463 0.25015 0.25050 0.25319 0.25998 0.30071 0.30862 0.31873 0.33778 0.34118 0.34178 0.34222 0.34241 0.34302 0.34309 0.34338 0.34377 0.34427 0.34450 0.34456 0.34536 0.34686 0.34935 0.36708 0.37547 0.40297 0.45276 0.84549</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.23730621D-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">0.00163147 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000078 0.00000078</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">3.56403 3.56573 2.40076 2.79515 2.80566 2.62861 2.92169 2.09221 2.08531 2.91654 2.09075 2.08419 2.90293 2.08736 2.08731 2.08941 2.08455 2.08989 2.08917 2.08824 2.09167 2.08391 2.08397 2.08128 1.67883 2.04849 2.17583 2.05885 1.97697 1.88149 1.91276 1.91406 1.91951 1.85471 1.96302 1.88540 1.87721 1.93222 1.91224 1.89160 2.12392 2.12308 2.03617 1.93904 1.93741 1.92846 1.88107 1.89072 1.88525 1.92027 1.94768 1.92542 1.89515 1.88945 1.88443 1.90458 1.89908 1.89329 1.94463 1.92744 1.89391 1.93575 1.93765 1.85356 1.92351 1.90528 1.90644 3.10250 0.97730 -1.07994 1.06928 -1.07549 3.13728 -1.46225 0.65879 2.67030 1.68662 -2.47553 -0.46403 -1.56581 0.57189 2.61030 1.56901 -2.57647 -0.53806 3.13724 0.00269 0.00296 -3.13159 -1.08499 1.00792 3.09909 3.09554 -1.09473 0.99644 1.06193 -3.12834 -1.03717 -1.08883 1.01604 3.11088 3.08328 -1.09503 0.99980 0.99799 3.10286 -1.08549 0.14480 2.24220 -1.93484 -3.00383 -0.90643 1.19971</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00003 -0.00003 0.00014 -0.00003 0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00002 0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">0.00018 0.00012 0.00013 -0.00001 0.00013 -0.00005 0.00004 0.00002 0.00001 0.00005 0.00006 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00007 0.00002 0.00002 0.00002 0.00002 0.00005 0.00008 -0.00001 -0.00008 0.00001 0.00000 -0.00011 0.00000 0.00002 0.00008 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00006 0.00008 -0.00002 -0.00006 -0.00005 -0.00009 -0.00001 0.00005 0.00003 0.00008 -0.00006 0.00000 -0.00010 0.00010 0.00003 0.00004 -0.00014 0.00004 0.00004 -0.00001 0.00019 -0.00011 0.00001 -0.00003 -0.00007 0.00002 0.00006 0.00002 0.00045 0.00053 0.00063 -0.00052 -0.00052 -0.00049 0.00029 0.00030 0.00034 0.00023 0.00025 0.00028 -0.00036 -0.00042 -0.00037 -0.00030 -0.00036 -0.00031 0.00003 0.00031 -0.00003 0.00026 0.00016 0.00013 0.00016 0.00015 0.00011 0.00015 0.00004 0.00001 0.00004 0.00002 0.00010 0.00008 0.00006 0.00014 0.00013 0.00001 0.00009 0.00007 0.00060 0.00055 0.00053 0.00032 0.00026 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00001 -0.00025 0.00007 -0.00004 0.00010 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00008 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00007 -0.00001 0.00003 0.00004 0.00004 0.00021 0.00004 0.00018 -0.00022 -0.00014 -0.00007 0.00006 0.00000 0.00014 0.00003 -0.00008 -0.00014 0.00018 -0.00005 0.00009 0.00001 -0.00012 -0.00007 0.00019 -0.00002 -0.00002 -0.00014 0.00006 0.00004 0.00009 -0.00003 -0.00002 -0.00022 0.00015 0.00001 0.00012 -0.00011 0.00004 0.00007 -0.00003 0.00016 -0.00012 0.00014 0.00017 0.00002 -0.00015 -0.00012 -0.00006 0.00076 0.00084 0.00093 0.00167 0.00165 0.00161 0.00007 -0.00007 -0.00005 0.00008 -0.00006 -0.00004 -0.00156 -0.00178 -0.00174 -0.00157 -0.00179 -0.00175 -0.00040 -0.00071 -0.00039 -0.00070 0.00094 0.00098 0.00099 0.00112 0.00117 0.00118 0.00101 0.00106 0.00107 0.00054 0.00070 0.00069 0.00081 0.00097 0.00096 0.00077 0.00093 0.00092 -0.00064 -0.00069 -0.00076 -0.00033 -0.00038 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00019 -0.00013 0.00020 -0.00005 0.00024 -0.00003 0.00006 0.00003 -0.00001 0.00008 0.00008 -0.00004 0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00014 0.00001 0.00005 0.00006 0.00006 0.00026 0.00013 0.00017 -0.00030 -0.00013 -0.00007 -0.00005 0.00000 0.00016 0.00010 -0.00007 -0.00015 0.00016 -0.00010 0.00010 0.00008 -0.00004 -0.00010 0.00014 -0.00007 -0.00012 -0.00014 0.00011 0.00007 0.00017 -0.00009 -0.00002 -0.00032 0.00024 0.00004 0.00016 -0.00025 0.00007 0.00010 -0.00004 0.00035 -0.00024 0.00015 0.00014 -0.00005 -0.00014 -0.00007 -0.00004 0.00122 0.00137 0.00156 0.00116 0.00112 0.00112 0.00036 0.00023 0.00029 0.00031 0.00018 0.00024 -0.00192 -0.00220 -0.00211 -0.00187 -0.00215 -0.00206 -0.00037 -0.00040 -0.00042 -0.00045 0.00110 0.00111 0.00116 0.00127 0.00128 0.00133 0.00106 0.00107 0.00111 0.00056 0.00080 0.00077 0.00088 0.00111 0.00109 0.00078 0.00102 0.00099 -0.00004 -0.00014 -0.00023 -0.00002 -0.00011 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">3.56422 3.56560 2.40096 2.79510 2.80590 2.62858 2.92174 2.09223 2.08530 2.91662 2.09084 2.08415 2.90304 2.08738 2.08729 2.08940 2.08455 2.08986 2.08918 2.08838 2.09168 2.08396 2.08402 2.08134 1.67909 2.04862 2.17600 2.05855 1.97684 1.88143 1.91271 1.91406 1.91967 1.85481 1.96295 1.88525 1.87736 1.93212 1.91234 1.89167 2.12388 2.12298 2.03631 1.93897 1.93730 1.92831 1.88119 1.89079 1.88542 1.92018 1.94766 1.92510 1.89539 1.88949 1.88459 1.90434 1.89915 1.89340 1.94459 1.92780 1.89367 1.93590 1.93779 1.85351 1.92337 1.90521 1.90640 3.10371 0.97867 -1.07838 1.07044 -1.07436 3.13840 -1.46188 0.65903 2.67059 1.68693 -2.47534 -0.46379 -1.56773 0.56969 2.60819 1.56714 -2.57862 -0.54012 3.13687 0.00230 0.00254 -3.13204 -1.08389 1.00903 3.10025 3.09681 -1.09345 0.99777 1.06299 -3.12727 -1.03606 -1.08827 1.01684 3.11165 3.08415 -1.09392 1.00089 0.99877 3.10388 -1.08450 0.14476 2.24206 -1.93507 -3.00385 -0.90655 1.19950</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">0.000135 0.000023 0.004658 0.001632</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">-2.444379e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 6 4 5 6 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.886 1.8869 1.2704 1.4791 1.4847 1.391 1.5461 1.1071 1.1035 1.5434 1.1064 1.1029 1.5362 1.1046 1.1046 1.1057 1.1031 1.1059 1.1055 1.105 1.1069 1.1028 1.1028 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">9 4 4 5 3 3 3 7 7 11 3 3 3 8 8 13 2 2 3 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 6 6 21 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">10 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 3 9 9 15 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">96.1899 117.3698 124.6657 117.9633 113.2719 107.8016 109.5928 109.6677 109.9798 106.2672 112.4728 108.0256 107.556 110.7079 109.5635 108.3805 121.6916 121.6433 116.6638 111.0988 111.0055 110.4924 107.7776 108.3305 108.0171 110.0235 111.5939 110.3184 108.5841 108.2576 107.9702 109.1245 108.8092 108.4778 111.4191 110.4344 108.5131 110.9105 111.0193 106.2014 110.2089 109.1642 109.231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">10 10 10 9 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 21 22 23 24 25 7 11 12 7 11 12 8 13 14 8 13 14 2 9 2 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">177.7601 55.9952 -61.8761 61.2654 -61.6208 179.7529 -83.7805 37.7461 152.9967 96.6361 -141.8373 -26.5868 -89.7142 32.7671 149.5591 89.8978 -147.6208 -30.8288 179.7506 0.1542 0.1695 -179.4269 -62.1652 57.7498 177.565 177.3616 -62.7235 57.0918 60.8443 -179.2408 -59.4255 -62.3856 58.2149 178.2402 176.6587 -62.7408 57.2845 57.1803 177.7808 -62.1938 8.2966 128.4685 -110.8583 -172.1067 -51.9348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.8854"
                                 y3="-0.7448"
                                 z3="0.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1921"
                                 y3="-1.7122"
                                 z3="0.6678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="1.0879" y3="0.1074" z3="0.0248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1554"
                                 y3="1.4651"
                                 z3="-0.5115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3758"
                                 y3="-0.4954"
                                 z3="0.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1266"
                                 y3="-0.5663"
                                 z3="0.2156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.0977" y3="2.5012" z3="0.5920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.9493"
                                 y3="-1.2454"
                                 z3="-0.8374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3739"
                                 y3="0.2095"
                                 z3="-0.1717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.0881"
                                 y3="0.4811"
                                 z3="-0.4460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.0873"
                                 y3="1.5766"
                                 z3="-1.0780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.3492"
                                 y3="1.6470"
                                 z3="-1.2252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.0696"
                                 y3="0.2773"
                                 z3="0.6950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.2317"
                                 y3="-1.2003"
                                 z3="1.1737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.1879"
                                 y3="2.4167"
                                 z3="1.1924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.9482"
                                 y3="2.3969"
                                 z3="1.2739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.1311"
                                 y3="3.5092"
                                 z3="0.1668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.2691"
                                 y3="-2.0364"
                                 z3="-1.1706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.1213"
                                 y3="-0.5764"
                                 z3="-1.6866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9044"
                                 y3="-1.7076"
                                 z3="-0.5696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.4355"
                                 y3="1.1300"
                                 z3="0.4110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.3376"
                                 y3="0.4320"
                                 z3="-1.2414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9185"
                                 y3="0.7248"
                                 z3="-1.4980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.0196"
                                 y3="1.3894"
                                 z3="0.1585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.0962"
                                 y3="0.0707"
                                 z3="-0.3429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14600000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,4,5,9,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:25SO1NCCC3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s6;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8122104 0.5911559 0.4836486</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.92843 -9.92451 -9.90727 -9.89590 -9.88299 -7.66849 -5.69210 -5.68672 -5.67632 -0.95878 -0.86284 -0.74840 -0.71291 -0.68753 -0.65512 -0.59003 -0.58597 -0.54155 -0.48557 -0.46120 -0.44590 -0.42595 -0.40703 -0.39767 -0.38519 -0.38263 -0.37221 -0.36070 -0.34934 -0.34249 -0.34208 -0.32455 -0.31908 -0.31410 -0.30179 -0.26396 -0.20266 -0.19913 -0.17614</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.01181 0.03309 0.04818 0.06820 0.08233 0.09072 0.10088 0.10795 0.11561 0.11996 0.13845 0.14189 0.15324 0.15662 0.16458 0.16844 0.17602 0.17898 0.18312 0.19804 0.20696 0.21844 0.22883 0.23924 0.24173 0.24470 0.25943 0.26534 0.27804 0.29540 0.29814 0.31700 0.32485 0.33419 0.34116 0.35513 0.38593 0.40529 0.41011 0.43283 0.43475 0.46376 0.48508 0.49876 0.53529 0.55637 0.58919 0.61766 0.63580 0.66089 0.69285 0.70759 0.79049 0.80468 0.81671 0.84592 0.88141 0.89159 0.90531 0.92697 0.94905 0.97663 1.01730 1.03389 1.03657 1.06183 1.07461 1.07757 1.09601 1.10170 1.11364 1.13387 1.15809 1.17008 1.22059 1.25267 1.32632 1.42451 1.48240 1.68010 5.15419 5.16348 5.25949 7.41814 22.41913 22.50228 22.53147 22.56120 22.61915 22.64062 22.65738 31.50824 41.56462 191.66682</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">0.74104 1.22737 0.97740 1.00854 1.07646 0.86179 1.78770 1.79786 1.81095 0.21264 0.21121 0.20912 0.56282 0.69152 0.85865 0.24981 0.54402 0.88586 1.13246 0.85924 0.97107 0.84785 1.31383 1.05240 1.03500 0.43917 0.22729 0.35573 1.15918 0.83111 0.82091 0.67483 0.95453 0.98520 1.14963 0.05215 0.10150 0.37868 1.17426 0.81427 0.73574 0.61984 0.96890 0.79059 0.90413 0.18742 0.04846 0.13626 1.17426 0.81429 0.73630 0.60594 0.80314 0.93129 0.92786 0.07857 0.14941 0.14392 1.17449 0.81416 0.78824 0.18906 0.87387 0.85841 0.77088 0.04470 0.06248 0.14630 1.17421 0.81435 0.72867 0.65834 0.93114 0.90045 0.89889 0.23186 0.16185 0.15797 1.17421 0.81435 0.72876 0.66165 0.92532 0.91557 0.88906 0.21486 0.19258 0.14818 1.17417 0.81410 0.71177 0.83631 0.85470 0.91801 0.94703 0.12471 0.19601 0.25829 1.17417 0.81438 0.72129 0.80795 0.90464 0.89939 0.94021 0.20465 0.18356 0.24010 0.51941 0.25031 0.52297 0.24862 0.52071 0.26792 0.51352 0.22733 0.51555 0.25851 0.51406 0.26244 0.51364 0.26659 0.51193 0.23363 0.51572 0.27988 0.51364 0.26667 0.51376 0.21829 0.51182 0.22564 0.51206 0.23804 0.51199 0.23768 0.50812 0.22793</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8531 5.0944 -1.9255</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7528</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.3619 -74.9203 -70.8763</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3299 2.8971 1.6767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6909 -5.8675 -1.8234 -5.3299 2.8971 1.6767</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.0200 14.6905 1.3030 29.6171 9.8398 -2.8835 22.5821 3.4137 -3.2007 -2.3563</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2117.0705 -739.4330 -212.2298 -49.0951 33.0849 -29.1286 -3.1815 10.5510 -10.7887 -515.1596 -432.7896 -159.8978 -4.9527 -3.4799 -11.2240</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="-2.901012"
                                 y3="-0.832702"
                                 z3="0.175228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.154099"
                                 y3="-1.73197"
                                 z3="0.538849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.073588"
                                 y3="0.16598"
                                 z3="-0.005391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.187746"
                                 y3="1.557203"
                                 z3="-0.494568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.329379"
                                 y3="-0.529517"
                                 z3="0.373532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.122028"
                                 y3="-0.534563"
                                 z3="0.115559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.252246"
                                 y3="2.601575"
                                 z3="0.643643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.96881"
                                 y3="-1.280922"
                                 z3="-0.813269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.401364"
                                 y3="0.20878"
                                 z3="-0.297409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.200328"
                                 y3="0.406699"
                                 z3="-0.40448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.10293"
                                 y3="1.624162"
                                 z3="-1.114026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.342327"
                                 y3="1.783684"
                                 z3="-1.166639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.028624"
                                 y3="0.224535"
                                 z3="0.781619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.083944"
                                 y3="-1.246065"
                                 z3="1.175232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.32853"
                                 y3="2.587344"
                                 z3="1.249162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.101815"
                                 y3="2.398473"
                                 z3="1.319679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.38063"
                                 y3="3.618505"
                                 z3="0.229063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.286417"
                                 y3="-2.069513"
                                 z3="-1.172832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.192757"
                                 y3="-0.598318"
                                 z3="-1.654082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.915479"
                                 y3="-1.758394"
                                 z3="-0.500131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.477216"
                                 y3="1.190672"
                                 z3="0.203851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.417799"
                                 y3="0.370879"
                                 z3="-1.392214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.107652"
                                 y3="0.596842"
                                 z3="-1.48676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.122513"
                                 y3="1.3529"
                                 z3="0.156579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.178813"
                                 y3="-0.056169"
                                 z3="-0.201195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14600000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,4,5,9,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:25SO1NCCC3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s6;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.913148 0.000000 4.102126 2.325001 0.000000 4.783117 3.699616 1.479131 0.000000 5.242922 2.764216 1.484691 2.532059 0.000000 2.795568 1.270428 1.391002 2.542292 2.464948 0.000000 5.409550 4.557237 2.526913 1.546092 3.322185 3.464516 0.000000 5.969324 3.432817 2.517550 3.365815 1.543366 3.312559 4.488092 0.000000 1.886005 2.453876 2.492488 2.925851 3.861824 1.536165 3.694956 4.645831 0.000000 1.886902 4.672873 5.294470 5.510274 6.642204 4.217695 5.970479 7.376430 2.807995 0.000000 5.721695 4.369188 2.101169 1.107147 2.627250 3.335028 2.183667 3.046262 3.866555 6.458850 0.000000 4.377823 3.938903 2.121370 1.103497 3.416343 2.689596 2.184954 4.051554 2.505263 4.807566 1.768598 0.000000 6.053598 3.743873 2.108312 2.606433 1.106378 3.308546 2.970669 2.194002 4.559534 7.327876 2.531666 3.666449 0.000000 5.101045 2.376957 2.099657 3.383742 1.102906 2.548618 3.972234 2.176773 4.053717 6.687241 3.671412 4.206777 1.791652 0.000000 4.824934 4.403857 2.827016 2.200008 3.805909 3.351771 1.104584 5.117439 3.322948 5.291532 3.108195 2.546008 3.618283 4.216867 0.000000 6.064531 4.770682 2.792326 2.198807 3.085466 3.872736 1.104555 4.340403 4.436439 6.830586 2.553915 3.107337 2.423735 3.647443 1.784708 0.000000 6.176456 5.574850 3.474072 2.193129 4.257591 4.418014 1.105670 5.254823 4.432031 6.470253 2.510580 2.528365 3.813166 5.005390 1.791873 1.788303 0.000000 5.500580 2.999985 2.798446 3.849700 2.182814 3.133150 5.117437 1.103096 4.422297 6.985690 3.698697 4.315861 3.103773 2.496491 5.602294 5.119530 5.927842 0.000000 6.366736 4.158793 2.791632 3.163986 2.204852 3.758123 4.391405 1.105924 4.857768 7.565003 2.533534 3.746529 2.576172 3.107098 5.175042 4.360523 4.961011 1.793731 0.000000 6.912131 4.200196 3.467611 4.293453 2.188411 4.263601 5.235491 1.105539 5.672714 8.400185 3.886371 5.075230 2.522182 2.534530 5.900141 4.886781 5.989009 1.789738 1.788772 0.000000 2.474279 3.225632 2.756879 2.779236 4.180671 2.195625 3.103873 5.187529 1.105047 2.898279 3.839553 2.353858 4.644334 4.423023 2.510794 3.938695 3.749973 5.166140 5.334890 6.186578 0.000000 2.470910 3.122165 2.858719 3.000333 4.239094 2.184543 4.031112 4.722919 1.106862 2.952858 3.747485 2.268248 4.951530 4.633410 3.865133 4.883972 4.583320 4.441268 4.718596 5.811494 1.795276 0.000000 2.502356 5.015680 5.406048 5.472475 6.794464 4.442151 6.106234 7.352272 2.981467 1.102758 6.306001 4.616643 7.497373 6.987015 5.579165 7.048366 6.495825 6.934849 7.399485 8.419692 3.182766 2.700983 0.000000 2.503851 5.040919 5.332399 5.353931 6.724393 4.423582 5.539355 7.626564 2.986598 1.102787 6.359572 4.676674 7.266543 6.805320 4.746512 6.417810 5.951706 7.386110 7.784530 8.644115 2.650688 3.267813 1.808980 0.000000 2.435791 5.348245 6.259410 6.574352 7.545019 5.089231 7.009699 8.261865 3.787951 1.101364 7.528649 5.899164 8.270837 7.487192 6.278736 7.832360 7.530913 7.792772 8.513988 9.257055 3.926894 3.968138 1.796242 1.797010 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7257525 0.5749506 0.4653708</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= 135 135 136 136 136 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 21575 LenC2= 4197 LenP2D= 13947.</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= 138 RedAO= T EigKep= 3.88D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 135 135 135 135 136 MxSgAt= 25 MxSgA2= 25.</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">-802.857970438797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.832922963865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025047474933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.030399327247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197476363382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.924045416295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106353910951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.123625716998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199580300703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.149971085186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026345368188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150237900745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266815559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150327472213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089571468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150332424948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004952734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150474857075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142432127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150474865366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150474927856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150475152428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150475169431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150475170051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150475170082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.150475170087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-803.150475170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.007314046953e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.182219517730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.321606922965e+02</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=47418840.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77664 IEndB=       77664 NGot=  2818572288 MDV=  2772496189</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2772496189 LenY=  2772476704</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=   9591 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">7.29055413e-01 2.00429584e+00 -7.57565352e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006315402 -0.043830909 0.018334031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215406 -0.043921184 0.017931335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013958888 0.004261435 -0.004312658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002258576 0.001030084 -0.002414126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004863250 -0.012982709 0.008990975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013163671 0.031142266 -0.010642601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003363456 0.010869683 0.005158174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005465859 -0.004610439 -0.007740183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008180865 0.010452094 -0.006708070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007665913 0.015828124 -0.006751745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005693923 -0.000264218 -0.003339284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005476065 -0.000260932 -0.005600007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002842317 0.006324523 0.002091523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001834687 -0.003179594 0.005198921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006143386 -0.000963799 0.002876146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005047788 -0.000293566 0.004376645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406679 0.007959050 -0.001435487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003664638 -0.003974468 0.000080362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002132908 0.004282447 -0.006168652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006831476 -0.003315848 0.000617911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001499616 0.010448215 0.000503892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001863731 0.007394042 -0.007442627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381715 0.003988667 -0.007168006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001938146 0.007636386 0.002161661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003207029 -0.004019352 0.001401869</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043921184</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010367832</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">-803.162044987302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162074854760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029867458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162075088469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162163073317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087984849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162162385383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000687935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162163352142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000966759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162163352303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162163406068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162163406536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162163406598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162163406593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-803.162163407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.000147667810e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.159682722217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.214129318060e+02</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=47418840.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77664 IEndB=       77664 NGot=  2818572288 MDV=  2772496189</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2772496189 LenY=  2772476704</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=   9591 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="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-88.070497 -18.725722 -14.030066 -9.997277 -9.949063 -9.931900 -9.931144 -9.911440 -9.902939 -9.887514 -7.670514 -5.694266 -5.689718 -5.678499 -0.941133 -0.853302 -0.726829 -0.704925 -0.681357 -0.645798 -0.589777 -0.581155 -0.541208 -0.482055 -0.455733 -0.441148 -0.414821 -0.398922 -0.391489 -0.381448 -0.378732 -0.367884 -0.358677 -0.345753 -0.339314 -0.330999 -0.322331 -0.314524 -0.309455 -0.299826 -0.269554 -0.203885 -0.196970 -0.177853 -0.019526 0.010219 0.029582 0.067354 0.080859 0.088418 0.092923 0.103120 0.110442 0.119109 0.133969 0.140796 0.147980 0.154205 0.162106 0.165778 0.171404 0.173057 0.176057 0.188528 0.203077 0.209356 0.222328 0.235835 0.240674 0.249726 0.257876 0.263114 0.273928 0.285547 0.292612 0.310558 0.314788 0.327271 0.332781 0.352271 0.369345 0.393300 0.408559 0.412990 0.429813 0.446231 0.469902 0.497320 0.509658 0.540354 0.573686 0.615548 0.625339 0.665536 0.679120 0.704638 0.773767 0.794938 0.801557 0.849698 0.871048 0.888243 0.903197 0.918661 0.944217 0.966581 0.993930 1.027222 1.034900 1.055013 1.063959 1.072587 1.085225 1.087556 1.100956 1.124721 1.146532 1.164213 1.195068 1.225060 1.308003 1.412462 1.455658 1.687697 5.150392 5.158116 5.245957 7.389117 22.412066 22.498115 22.528393 22.551009 22.603455 22.621800 22.641848 31.501332 41.564762 191.625952</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">121.096420 29.117678 22.046579 15.958272 15.959183 15.955738 15.959051 15.957060 15.957295 15.957308 18.394035 17.454122 17.460958 17.475609 2.409166 2.064260 1.680018 1.469276 1.571309 1.477894 1.479950 1.530820 1.890624 1.426112 1.254384 1.204011 1.095758 1.108104 1.073910 1.173196 1.126140 1.069741 1.212443 1.515139 1.332148 1.477120 1.311580 1.447835 1.386472 1.375944 1.871507 2.025124 2.329114 1.868978 2.115859 1.937065 2.164144 1.121404 1.026806 1.195201 1.430381 1.236863 1.360018 0.976127 1.392344 1.164935 1.195852 1.017838 0.945288 0.958203 1.398115 1.314259 0.971486 1.178221 1.247970 1.399890 1.692477 1.446949 1.140549 1.266164 1.554894 1.267663 1.589284 1.316328 1.491073 1.573165 1.869692 1.914999 1.626742 1.608945 1.843942 2.186088 1.511511 2.616402 2.304867 2.143694 2.530809 1.974700 3.142416 2.184491 2.335721 2.640938 2.546119 2.418942 2.366469 2.461672 2.385713 2.580124 2.735003 3.009719 3.014966 2.968436 3.073834 2.735615 2.802917 3.046568 2.782693 2.750254 2.623563 2.611367 2.652487 2.627099 2.612798 2.612247 2.625319 2.595670 2.762469 2.654832 2.657034 2.785237 2.934990 2.846990 3.733038 5.143611 13.840273 13.884613 13.873406 29.713466 57.406899 57.408316 57.409178 57.392517 57.381776 57.382993 57.383156 80.072800 105.845248 495.147852</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.000147667810D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT781S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T04:41:13.000+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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.285275 -0.234034 -0.107723 -0.379867 -0.364982 0.277426 -0.657735 -0.664536 -0.835101 -0.890349 0.230285 0.228407 0.211378 0.259145 0.225940 0.223498 0.219767 0.254440 0.204396 0.219691 0.267952 0.262544 0.249896 0.250333 0.263955</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="39">-9.93190 -9.93114 -9.91144 -9.90294 -9.88751 -7.67051 -5.69427 -5.68972 -5.67850 -0.94113 -0.85330 -0.72683 -0.70493 -0.68136 -0.64580 -0.58978 -0.58115 -0.54121 -0.48205 -0.45573 -0.44115 -0.41482 -0.39892 -0.39149 -0.38145 -0.37873 -0.36788 -0.35868 -0.34575 -0.33931 -0.33100 -0.32233 -0.31452 -0.30946 -0.29983 -0.26955 -0.20389 -0.19697 -0.17785</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.01953 0.01022 0.02958 0.06735 0.08086 0.08842 0.09292 0.10312 0.11044 0.11911 0.13397 0.14080 0.14798 0.15420 0.16211 0.16578 0.17140 0.17306 0.17606 0.18853 0.20308 0.20936 0.22233 0.23583 0.24067 0.24973 0.25788 0.26311 0.27393 0.28555 0.29261 0.31056 0.31479 0.32727 0.33278 0.35227 0.36934 0.39330 0.40856 0.41299 0.42981 0.44623 0.46990 0.49732 0.50966 0.54035 0.57369 0.61555 0.62534 0.66554 0.67912 0.70464 0.77377 0.79494 0.80156 0.84970 0.87105 0.88824 0.90320 0.91866 0.94422 0.96658 0.99393 1.02722 1.03490 1.05501 1.06396 1.07259 1.08522 1.08756 1.10096 1.12472 1.14653 1.16421 1.19507 1.22506 1.30800 1.41246 1.45566 1.68770 5.15039 5.15812 5.24596 7.38912 22.41207 22.49811 22.52839 22.55101 22.60345 22.62180 22.64185 31.50133 41.56476 191.62595</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-88.07050 -18.72572 -14.03007 -9.99728 -9.94906 -9.93190 -9.93114 -9.91144 -9.90294 -9.88751 -7.67051 -5.69427 -5.68972 -5.67850 -0.94113 -0.85330 -0.72683 -0.70493 -0.68136 -0.64580 -0.58978 -0.58115 -0.54121 -0.48205 -0.45573 -0.44115 -0.41482 -0.39892 -0.39149 -0.38145 -0.37873 -0.36788 -0.35868 -0.34575 -0.33931 -0.33100 -0.32233 -0.31452 -0.30946 -0.29983 -0.26955 -0.20389 -0.19697 -0.17785 -0.01953 0.01022 0.02958 0.06735 0.08086 0.08842 0.09292 0.10312 0.11044 0.11911 0.13397 0.14080 0.14798 0.15420 0.16211 0.16578 0.17140 0.17306 0.17606 0.18853 0.20308 0.20936 0.22233 0.23583 0.24067 0.24973 0.25788 0.26311 0.27393 0.28555 0.29261 0.31056 0.31479 0.32727 0.33278 0.35227 0.36934 0.39330 0.40856 0.41299 0.42981 0.44623 0.46990 0.49732 0.50966 0.54035 0.57369 0.61555 0.62534 0.66554 0.67912 0.70464 0.77377 0.79494 0.80156 0.84970 0.87105 0.88824 0.90320 0.91866 0.94422 0.96658 0.99393 1.02722 1.03490 1.05501 1.06396 1.07259 1.08522 1.08756 1.10096 1.12472 1.14653 1.16421 1.19507 1.22506 1.30800 1.41246 1.45566 1.68770 5.15039 5.15812 5.24596 7.38912 22.41207 22.49811 22.52839 22.55101 22.60345 22.62180 22.64185 31.50133 41.56476 191.62595</array>
                        <matrix cols="138"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="138">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 0.00007 0.00185 0.00001 0.00092 -0.00031 0.01868 -0.00518 0.00864 0.00445 -0.00262 -0.01010 0.02099 0.00527 -0.00346 -0.00086 -0.00171 -0.00035 0.00112 0.00108 -0.00095 -0.00008 -0.00009 -0.00122 -0.00170 -0.00077 0.00014 0.00132 -0.00089 0.00073 0.01220 -0.00057 0.00221 -0.00018 -0.00187 0.00342 0.01363 0.00292 -0.00097 0.00103 0.00232 -0.00046 -0.00192 -0.00033 -0.00144 0.00165 -0.00081 0.00135 0.00096 -0.00015 -0.00034 -0.00084 0.00092 0.00097 0.00015 -0.00097 0.00107 -0.00044 -0.00009 0.00234 0.00038 -0.00031 -0.00145 -0.00102 0.00009 0.00271 -0.00195 0.00000 -0.00073 -0.00037 -0.00105 -0.00111 -0.00027 0.00042 0.00094 -0.00263 0.01466 -0.00661 -0.00159 -0.00398 -0.00651 -0.00277 -0.00714 -0.00307 0.00512 0.00215 0.00708 -0.00130 -0.01642 0.00747 -0.00340 0.00053 -0.00455 -0.00361 0.00019 -0.00324 -0.00643 0.00039 -0.00327 -0.00049 0.00545 0.00603 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                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.233995 -0.269711 -0.121759 -0.376306 -0.341604 0.292701 -0.642472 -0.659890 -0.790488 -0.858237 0.223743 0.232142 0.201141 0.261917 0.222746 0.221528 0.218587 0.254061 0.202019 0.217508 0.261545 0.264611 0.248923 0.247886 0.255416</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.18364762e-01 2.04079854e+00 -7.17241976e-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">1.8259 5.1872 -1.8230</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7935</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.2464 -74.4802 -70.7425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7872 2.8135 1.0817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5766 -5.6572 -1.9194 -4.7872 2.8135 1.0817</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.6195 18.8534 2.1282 29.9566 8.8218 -1.5231 22.6562 3.1756 -1.5099 -1.4571</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2192.5737 -783.3524 -210.1197 -68.7304 22.8499 -53.7264 -10.9544 11.0000 -17.3856 -531.5938 -443.1277 -167.0145 -9.5471 -5.0818 -19.3607</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">-803.1621634</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.739E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.888E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6330304,-4.2059894,-1.427041,-3.5591747,2.0917339,0.8041853</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H15N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7183648 2.0407985 -0.717242</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="-2.90101158"
                        y3="-0.83270206"
                        z3="0.17522773">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000035277 0.000021964 0.000012363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014704 -0.000129887 0.000037862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000069730 0.000077763 -0.000069301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021403 0.000005680 -0.000007234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038518 -0.000110688 0.000091910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000048589 0.000132101 -0.000019790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000023386 0.000025039 0.000056261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001974 -0.000000190 -0.000098588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040512 -0.000056103 -0.000054721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025290 -0.000040980 0.000005049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009187 -0.000012282 0.000015022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009894 -0.000005831 0.000001820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013933 0.000027832 -0.000026873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011496 0.000021515 -0.000006730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000678 -0.000013839 -0.000002773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001467 -0.000011382 -0.000020442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017425 -0.000017790 -0.000015028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005518 0.000004886 0.000013294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000666 0.000004225 0.000025244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012618 -0.000000764 0.000028669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005374 0.000035052 0.000012018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000022860 0.000033055 0.000014262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007679 0.000010850 -0.000000517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003460 0.000008488 0.000002031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011183 -0.000008715 0.000006190</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.15409932"
                        y3="-1.73197048"
                        z3="0.53884927"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.07358846"
                        y3="0.1659797"
                        z3="-0.00539089"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1877456"
                        y3="1.55720267"
                        z3="-0.49456804"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.32937868"
                        y3="-0.5295167"
                        z3="0.37353245"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.12202767"
                        y3="-0.53456347"
                        z3="0.11555856"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.25224635"
                        y3="2.60157544"
                        z3="0.64364306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.96881005"
                        y3="-1.28092206"
                        z3="-0.81326891"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40136401"
                        y3="0.20877975"
                        z3="-0.29740941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.20032833"
                        y3="0.40669883"
                        z3="-0.40447997"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.10293045"
                        y3="1.62416168"
                        z3="-1.11402634"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.34232725"
                        y3="1.78368413"
                        z3="-1.16663948"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.02862441"
                        y3="0.22453513"
                        z3="0.78161899"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.08394425"
                        y3="-1.24606451"
                        z3="1.17523204"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.32853036"
                        y3="2.58734431"
                        z3="1.24916165"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10181514"
                        y3="2.39847296"
                        z3="1.31967893"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.38063028"
                        y3="3.61850536"
                        z3="0.2290632"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.28641739"
                        y3="-2.06951333"
                        z3="-1.17283156"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.19275684"
                        y3="-0.59831777"
                        z3="-1.6540817"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.91547863"
                        y3="-1.75839429"
                        z3="-0.50013102"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.47721612"
                        y3="1.19067236"
                        z3="0.20385149"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.41779926"
                        y3="0.3708787"
                        z3="-1.39221383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.10765236"
                        y3="0.59684228"
                        z3="-1.48676037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.12251256"
                        y3="1.3528999"
                        z3="0.15657901"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.17881294"
                        y3="-0.05616856"
                        z3="-0.20119485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.14600000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,4,5,9,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:25SO1NCCC3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s6;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139804</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H15NOS)]</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="-2.90101"
                        y3="-0.8327"
                        z3="0.17523"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1541"
                        y3="-1.73197"
                        z3="0.53885"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.07359"
                        y3="0.16598"
                        z3="-0.00539"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.18775"
                        y3="1.5572"
                        z3="-0.49457"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.32938"
                        y3="-0.52952"
                        z3="0.37353"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.12203"
                        y3="-0.53456"
                        z3="0.11556"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.25225"
                        y3="2.60158"
                        z3="0.64364"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.96881"
                        y3="-1.28092"
                        z3="-0.81327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40136"
                        y3="0.20878"
                        z3="-0.29741"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.20033"
                        y3="0.4067"
                        z3="-0.40448"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.10293"
                        y3="1.62416"
                        z3="-1.11403"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.34233"
                        y3="1.78368"
                        z3="-1.16664"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.02862"
                        y3="0.22454"
                        z3="0.78162"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.08394"
                        y3="-1.24607"
                        z3="1.17523"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.32853"
                        y3="2.58734"
                        z3="1.24916"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10182"
                        y3="2.39847"
                        z3="1.31968"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.38063"
                        y3="3.61851"
                        z3="0.22906"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.28642"
                        y3="-2.06951"
                        z3="-1.17283"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.19276"
                        y3="-0.59832"
                        z3="-1.65408"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.91548"
                        y3="-1.75839"
                        z3="-0.50013"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.47722"
                        y3="1.19067"
                        z3="0.20385"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4178"
                        y3="0.37088"
                        z3="-1.39221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.10765"
                        y3="0.59684"
                        z3="-1.48676"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.12251"
                        y3="1.3529"
                        z3="0.15658"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.17881"
                        y3="-0.05617"
                        z3="-0.2012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.14600000000002</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/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,4,5,9,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:25SO1NCCC3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s6;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/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-3643.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=000139804-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000139804</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000156 0.000044 0.025315 0.010893</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">-3.003842e-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">635.0928782776</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-2.901012"
                                 y3="-0.832702"
                                 z3="0.175228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.154099"
                                 y3="-1.73197"
                                 z3="0.538849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.073588"
                                 y3="0.16598"
                                 z3="-0.005391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.187746"
                                 y3="1.557203"
                                 z3="-0.494568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.329379"
                                 y3="-0.529517"
                                 z3="0.373532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.122028"
                                 y3="-0.534563"
                                 z3="0.115559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.252246"
                                 y3="2.601575"
                                 z3="0.643643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.96881"
                                 y3="-1.280922"
                                 z3="-0.813269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.401364"
                                 y3="0.20878"
                                 z3="-0.297409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.200328"
                                 y3="0.406699"
                                 z3="-0.40448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.10293"
                                 y3="1.624162"
                                 z3="-1.114026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.342327"
                                 y3="1.783684"
                                 z3="-1.166639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.028624"
                                 y3="0.224535"
                                 z3="0.781619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.083944"
                                 y3="-1.246065"
                                 z3="1.175232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.32853"
                                 y3="2.587344"
                                 z3="1.249162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.101815"
                                 y3="2.398473"
                                 z3="1.319679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.38063"
                                 y3="3.618505"
                                 z3="0.229063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.286417"
                                 y3="-2.069513"
                                 z3="-1.172832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.192757"
                                 y3="-0.598318"
                                 z3="-1.654082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.915479"
                                 y3="-1.758394"
                                 z3="-0.500131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.477216"
                                 y3="1.190672"
                                 z3="0.203851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.417799"
                                 y3="0.370879"
                                 z3="-1.392214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.107652"
                                 y3="0.596842"
                                 z3="-1.48676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.122513"
                                 y3="1.3529"
                                 z3="0.156579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.178813"
                                 y3="-0.056169"
                                 z3="-0.201195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14600000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,4,5,9,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:25SO1NCCC3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s6;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.913149 0.000000 4.102126 2.325000 0.000000 4.783118 3.699616 1.479131 0.000000 5.242922 2.764215 1.484692 2.532059 0.000000 2.795568 1.270428 1.391002 2.542292 2.464949 0.000000 5.409549 4.557236 2.526913 1.546091 3.322185 3.464515 0.000000 5.969325 3.432816 2.517550 3.365815 1.543366 3.312560 4.488092 0.000000 1.886005 2.453876 2.492487 2.925851 3.861824 1.536165 3.694955 4.645831 0.000000 1.886902 4.672873 5.294470 5.510274 6.642204 4.217694 5.970478 7.376430 2.807995 0.000000 5.721695 4.369187 2.101169 1.107147 2.627250 3.335028 2.183667 3.046263 3.866555 6.458849 0.000000 4.377823 3.938902 2.121369 1.103497 3.416343 2.689596 2.184953 4.051554 2.505263 4.807566 1.768598 0.000000 6.053598 3.743872 2.108312 2.606432 1.106378 3.308546 2.970669 2.194002 4.559533 7.327876 2.531666 3.666449 0.000000 5.101045 2.376957 2.099657 3.383743 1.102906 2.548618 3.972234 2.176773 4.053716 6.687241 3.671412 4.206777 1.791652 0.000000 4.824934 4.403856 2.827016 2.200008 3.805909 3.351770 1.104585 5.117439 3.322948 5.291531 3.108194 2.546008 3.618283 4.216867 0.000000 6.064531 4.770682 2.792326 2.198806 3.085467 3.872736 1.104555 4.340403 4.436439 6.830585 2.553914 3.107337 2.423735 3.647443 1.784709 0.000000 6.176455 5.574849 3.474071 2.193128 4.257591 4.418013 1.105670 5.254822 4.432030 6.470252 2.510579 2.528364 3.813166 5.005390 1.791873 1.788303 0.000000 5.500581 2.999984 2.798446 3.849700 2.182814 3.133150 5.117436 1.103096 4.422297 6.985689 3.698697 4.315860 3.103773 2.496491 5.602294 5.119530 5.927842 0.000000 6.366736 4.158793 2.791632 3.163987 2.204852 3.758124 4.391405 1.105924 4.857769 7.565003 2.533535 3.746530 2.576173 3.107098 5.175042 4.360524 4.961012 1.793730 0.000000 6.912132 4.200196 3.467611 4.293453 2.188410 4.263602 5.235490 1.105539 5.672714 8.400185 3.886372 5.075231 2.522182 2.534530 5.900141 4.886781 5.989009 1.789739 1.788772 0.000000 2.474279 3.225631 2.756878 2.779237 4.180671 2.195624 3.103873 5.187529 1.105046 2.898279 3.839552 2.353857 4.644333 4.423023 2.510794 3.938695 3.749972 5.166139 5.334890 6.186577 0.000000 2.470911 3.122165 2.858718 3.000333 4.239094 2.184543 4.031111 4.722919 1.106862 2.952858 3.747484 2.268247 4.951529 4.633410 3.865133 4.883972 4.583320 4.441268 4.718596 5.811495 1.795276 0.000000 2.502355 5.015679 5.406047 5.472475 6.794464 4.442151 6.106233 7.352272 2.981467 1.102757 6.306001 4.616642 7.497372 6.987014 5.579165 7.048365 6.495824 6.934848 7.399485 8.419691 3.182765 2.700983 0.000000 2.503851 5.040919 5.332399 5.353932 6.724394 4.423582 5.539355 7.626564 2.986598 1.102787 6.359572 4.676674 7.266543 6.805320 4.746512 6.417810 5.951706 7.386110 7.784531 8.644116 2.650688 3.267813 1.808980 0.000000 2.435790 5.348245 6.259410 6.574352 7.545019 5.089231 7.009699 8.261865 3.787951 1.101365 7.528649 5.899163 8.270837 7.487192 6.278736 7.832360 7.530913 7.792772 8.513988 9.257056 3.926894 3.968138 1.796242 1.797011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H15NOS</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="2.67765"
                                 y3="-0.648815"
                                 z3="-0.215896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.009597"
                                 y3="-1.697812"
                                 z3="-0.621783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.35015"
                                 y3="0.101458"
                                 z3="-0.012546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.548584"
                                 y3="1.464325"
                                 z3="0.526938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.561254"
                                 y3="-0.653949"
                                 z3="-0.421079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.114326"
                                 y3="-0.520909"
                                 z3="-0.154967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.674504"
                                 y3="2.544126"
                                 z3="-0.572413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.155706"
                                 y3="-1.485679"
                                 z3="0.735134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.117353"
                                 y3="0.282388"
                                 z3="0.289425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.899158"
                                 y3="0.644366"
                                 z3="0.413389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.466914"
                                 y3="1.453212"
                                 z3="1.145258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.719197"
                                 y3="1.716386"
                                 z3="1.209792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.304175"
                                 y3="0.071157"
                                 z3="-0.803653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.272065"
                                 y3="-1.324412"
                                 z3="-1.24767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.750854"
                                 y3="2.607837"
                                 z3="-1.17484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.509438"
                                 y3="2.315283"
                                 z3="-1.258386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.86448"
                                 y3="3.535525"
                                 z3="-0.121255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.427463"
                                 y3="-2.244466"
                                 z3="1.067891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.421448"
                                 y3="-0.849222"
                                 z3="1.59964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.071476"
                                 y3="-2.007418"
                                 z3="0.401411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.134499"
                                 y3="1.284857"
                                 z3="-0.175212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.122616"
                                 y3="0.404755"
                                 z3="1.38949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.793834"
                                 y3="0.7886"
                                 z3="1.501588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.765143"
                                 y3="1.604185"
                                 z3="-0.112849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.904021"
                                 y3="0.249043"
                                 z3="0.196655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14600000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,10,4,5,9,6,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:25SO1NCCC3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s6;s1;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7257528 0.5749506 0.4653709</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= 4465 NPrTT= 21575 LenC2= 4197 LenP2D= 13947.</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= 138 RedAO= T EigKep= 3.88D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25.</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">-802.878766246142</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.805582965209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073183280933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.030987787448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225404822238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.959058937445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071928850003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.136037706135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176978768690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.161649862113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025612155978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.161975810295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325948182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162084698907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108888612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162093751108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009052201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162146368318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052617210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162145808233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000560086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162146588011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000779779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162146599681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162146630015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162146630593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162146630629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.162146630634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-803.162146631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.000148841098e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.159683077381e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.214131683628e+02</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=47418796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77620 IEndB=       77620 NGot=   402653184 MDV=   356577129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   356577129 LenY=   356557644</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=   9591 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652792 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=47348540.</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= 9591 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.30D-15 1.28D-09 XBig12= 1.38D+02 4.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 3.41D+01 1.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 1.25D-01 3.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 3.02D-05 4.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 2.02D-09 6.67D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 2.14D-13 7.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.30D-15 1.28D-09 XBig12= 1.41D-16 1.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.51D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 337 with 78 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 104.12 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">134.220 -1.211 102.844 -0.256 6.493 75.302</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.929 -15.451 185.146 -4.379 27.892 124.448</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT717.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T04:44:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-88.07049 -18.72572 -14.03005 -9.99727 -9.94906 -9.93190 -9.93114 -9.91144 -9.90294 -9.88752 -7.67051 -5.69426 -5.68971 -5.67849 -0.94113 -0.85330 -0.72683 -0.70493 -0.68135 -0.64580 -0.58977 -0.58115 -0.54121 -0.48205 -0.45573 -0.44115 -0.41482 -0.39892 -0.39149 -0.38145 -0.37873 -0.36788 -0.35867 -0.34575 -0.33931 -0.33100 -0.32233 -0.31452 -0.30945 -0.29982 -0.26955 -0.20388 -0.19697 -0.17785</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.01952 0.01023 0.02959 0.06736 0.08085 0.08842 0.09293 0.10313 0.11045 0.11911 0.13397 0.14080 0.14798 0.15421 0.16211 0.16577 0.17141 0.17305 0.17606 0.18853 0.20307 0.20936 0.22233 0.23584 0.24069 0.24972 0.25787 0.26311 0.27393 0.28554 0.29261 0.31056 0.31480 0.32726 0.33278 0.35226 0.36935 0.39329 0.40857 0.41299 0.42982 0.44623 0.46991 0.49733 0.50966 0.54036 0.57369 0.61558 0.62536 0.66554 0.67913 0.70466 0.77378 0.79496 0.80156 0.84971 0.87105 0.88825 0.90319 0.91866 0.94422 0.96657 0.99392 1.02722 1.03490 1.05502 1.06396 1.07258 1.08522 1.08755 1.10095 1.12472 1.14653 1.16421 1.19507 1.22506 1.30800 1.41246 1.45567 1.68768 5.15040 5.15812 5.24596 7.38912 22.41207 22.49812 22.52839 22.55101 22.60346 22.62181 22.64185 31.50134 41.56476 191.62596</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">0.234065 -0.269736 -0.121787 -0.376456 -0.341538 0.292810 -0.642435 -0.659891 -0.790543 -0.858266 0.223767 0.232174 0.201120 0.261895 0.222747 0.221521 0.218587 0.254052 0.202015 0.217507 0.261552 0.264610 0.248928 0.247886 0.255417</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.234065 -0.269736 -0.121787 0.079485 0.121477 0.292810 0.020419 0.013683 -0.264381 -0.106035</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.40978769e-01 1.96592547e+00 7.89059174e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.34219754e+02 -1.21124124e+00 1.02843712e+02 -2.55978898e-01 6.49313061e+00 7.53022164e+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">-5.2444 -0.0032 -0.0029 -0.0027 5.4908 10.8180 38.1118 46.6177 67.0376</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">37.6654 46.4932 67.0272 80.5819 119.4968 123.8691 137.5809 177.2030 199.7758 208.9595 231.8291 279.0028 314.4641 362.9912 431.6943 484.2294 562.4898 590.2300 655.3656 724.0015 759.3150 777.8694 786.9770 902.8095 910.6408 940.2725 967.9581 980.4454 1021.8073 1070.3798 1079.9639 1097.5769 1134.9057 1145.2462 1215.0626 1234.8302 1273.8138 1302.8924 1343.3892 1346.0474 1358.6193 1381.4813 1390.3309 1414.4445 1427.0998 1448.8618 1453.7817 1459.4351 1465.4908 1468.5330 1477.4753 1482.0128 1490.9501 1588.2674 2982.9978 2984.3035 2985.7725 2994.4376 2996.4518 3005.7970 3050.6465 3057.7800 3066.9352 3084.0309 3084.3235 3092.5955 3101.8926 3102.1083 3124.2999</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.8842 3.3229 3.5713 3.2269 3.3112 2.6273 2.4069 1.1108 1.0992 1.3262 3.3994 2.8741 2.7343 2.9093 3.1223 2.9271 3.4247 3.3016 6.7348 3.9274 3.3565 1.1937 1.3321 1.7130 2.2263 2.1150 1.2316 1.3064 2.7367 2.0566 1.8562 1.7654 1.8351 1.1470 2.9230 1.4382 1.3835 1.3545 1.2483 1.1445 1.2914 1.2157 1.2084 2.4799 1.0955 1.0531 1.1094 1.0520 1.0448 1.0435 1.0667 1.0563 1.1043 6.9083 1.0360 1.0550 1.0366 1.0302 1.0645 1.0631 1.1044 1.0984 1.0994 1.0991 1.0990 1.1013 1.1019 1.1054 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0024 0.0042 0.0095 0.0123 0.0279 0.0238 0.0268 0.0206 0.0258 0.0341 0.1076 0.1318 0.1593 0.2259 0.3428 0.4044 0.6384 0.6777 1.7043 1.2129 1.1402 0.4256 0.4861 0.8226 1.0877 1.1017 0.6799 0.7399 1.6835 1.3883 1.2755 1.2531 1.3926 0.8864 2.5426 1.2920 1.3226 1.3547 1.3273 1.2218 1.4045 1.3669 1.3763 2.9232 1.3145 1.3025 1.3815 1.3202 1.3220 1.3259 1.3719 1.3669 1.4463 10.2676 5.4316 5.5360 5.4448 5.4426 5.6312 5.6588 6.0555 6.0511 6.0925 6.1592 6.1599 6.2060 6.2466 6.2671 6.3347</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.1549 2.4534 1.1011 0.3633 1.1019 2.2314 3.2569 1.0447 0.1138 0.2365 4.5251 0.3795 3.0374 13.0882 6.8887 1.4202 5.7978 6.1159 1.7618 2.3557 11.2162 7.2704 9.2603 3.2266 6.2728 8.9035 11.1903 4.2455 2.3026 12.8115 7.4061 16.5675 76.6702 4.2594 32.0265 63.8772 23.2253 31.3006 5.0894 0.5445 8.3228 17.7007 23.4951 105.0603 17.2965 15.8584 18.9207 15.7395 7.2462 13.7423 6.8391 8.7617 14.9906 228.7006 25.4091 35.4086 17.2980 38.9325 38.6246 36.2018 18.3147 4.8285 12.1133 18.3141 61.0570 43.7995 29.6440 30.0956 13.1688</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">-0.02 -0.05 0.05 -0.03 0.07 -0.07 -0.01 0.06 -0.01 0.00 0.07 -0.03 -0.02 0.03 0.06 -0.01 0.07 -0.06 -0.13 0.03 -0.05 0.20 -0.14 0.05 0.01 0.06 -0.10 0.02 -0.11 0.09 0.06 0.06 0.06 0.06 0.11 -0.12 -0.11 0.03 0.25 -0.09 0.14 -0.06 -0.19 0.03 -0.14 -0.19 -0.01 0.04 -0.10 0.04 -0.06 0.31 -0.13 -0.15 0.28 -0.26 0.16 0.19 -0.17 0.12 0.05 0.02 -0.20 -0.02 0.17 -0.11 -0.05 -0.07 0.08 0.12 -0.12 0.05 0.01 -0.18 0.18 -0.03 -0.03 0.02 -0.06 -0.04 0.18 -0.01 0.05 0.01 0.01 0.06 0.00 0.00 0.07 -0.06 -0.03 0.00 0.11 0.06 0.06 0.00 0.11 -0.17 -0.17 -0.01 -0.03 0.10 -0.01 0.05 -0.19 -0.01 0.07 -0.02 -0.01 0.03 0.03 -0.05 0.12 0.12 -0.03 0.23 -0.20 0.08 0.04 0.03 0.08 0.08 -0.02 0.07 0.06 0.00 0.17 -0.18 -0.35 0.11 -0.33 -0.05 0.12 -0.16 -0.22 -0.01 -0.01 0.13 0.02 -0.06 0.11 0.09 0.14 -0.20 -0.08 0.01 -0.26 -0.02 0.06 -0.25 0.02 -0.10 0.17 0.04 0.03 -0.10 0.02 -0.01 -0.02 0.00 -0.04 0.05 0.02 0.00 -0.04 0.02 0.02 -0.06 -0.12 0.01 0.11 -0.05 0.07 -0.02 0.02 0.03 -0.07 0.02 0.09 -0.20 0.04 -0.10 0.11 0.04 -0.03 0.00 0.05 -0.01 -0.11 0.05 -0.05 0.01 -0.17 0.07 0.04 -0.17 0.02 0.16 -0.12 -0.02 0.17 -0.09 0.07 0.05 -0.08 0.12 -0.06 -0.05 0.08 -0.04 0.09 -0.04 -0.21 -0.05 0.18 -0.08 0.01 0.43 -0.25 0.02 -0.08 -0.51 0.02 0.02 -0.07 -0.02 0.00 0.06 -0.03 0.04 -0.17 -0.04 -0.03 0.03 0.01 -0.01 0.00 -0.06 -0.02 0.07 -0.04 0.00 -0.07 0.30 0.00 -0.03 0.04 -0.08 0.09 -0.05 -0.01 -0.03 -0.09 0.11 -0.02 -0.10 0.07 -0.16 -0.09 -0.09 0.14 -0.09 -0.02 0.16 -0.11 0.01 0.03 0.41 -0.07 0.14 0.41 0.06 -0.18 0.30 0.02 -0.07 0.07 -0.08 0.00 0.10 -0.12 0.13 0.02 -0.08 0.14 -0.03 -0.01 -0.05 -0.11 0.02 -0.04 -0.13 0.21 -0.04 -0.11 0.05 -0.12 -0.07 0.13 0.06 0.02 0.00 -0.02 -0.04 -0.14 0.18 0.00 0.01 -0.15 0.01 -0.05 -0.01 -0.01 -0.02 -0.05 -0.01 -0.05 -0.03 0.06 0.12 0.15 0.06 0.03 0.02 -0.02 0.04 -0.21 -0.07 0.04 0.08 -0.02 -0.11 -0.04 -0.02 -0.14 0.06 -0.03 -0.04 -0.05 -0.05 -0.06 -0.03 0.08 0.21 0.20 0.09 0.23 0.08 0.04 0.04 0.30 0.08 0.04 0.00 0.12 0.07 0.01 0.03 0.02 0.11 -0.06 -0.04 -0.40 0.01 0.26 -0.23 -0.27 0.13 0.05 0.04 0.00 -0.03 -0.04 0.01 0.30 -0.05 0.01 -0.01 0.07 0.07 0.06 -0.03 -0.02 0.09 -0.09 -0.01 0.04 0.03 -0.07 0.00 0.01 0.07 0.04 0.08 -0.02 0.00 -0.08 -0.07 -0.06 0.00 0.17 -0.10 0.11 -0.13 -0.03 -0.17 0.00 -0.09 -0.18 -0.01 0.15 0.04 -0.10 -0.09 0.13 -0.08 0.05 0.18 0.01 0.17 0.20 -0.06 -0.14 -0.03 -0.02 -0.04 -0.08 -0.01 0.07 -0.26 -0.07 -0.11 0.00 -0.14 -0.18 -0.01 0.09 -0.27 0.04 0.35 -0.12 0.08 -0.03 -0.05 0.30 -0.14 -0.11 0.05 -0.31 0.05 0.06 0.01 -0.01 -0.05 -0.03 0.01 0.01 -0.03 0.14 0.10 0.02 0.05 -0.03 0.09 0.05 0.00 -0.03 0.02 0.00 -0.08 -0.04 -0.12 -0.05 -0.09 0.03 0.01 -0.13 -0.04 0.07 0.05 0.18 0.10 0.17 0.19 0.07 -0.08 0.02 0.18 0.14 -0.06 0.18 -0.04 -0.11 -0.24 -0.22 -0.15 -0.08 0.14 0.17 -0.01 -0.12 -0.20 -0.16 -0.20 -0.09 -0.16 0.00 -0.16 0.09 -0.21 0.00 -0.05 -0.27 0.06 0.17 -0.15 -0.20 0.15 0.03 0.01 0.03 -0.04 0.00 0.07 0.23 0.00 0.01 -0.03 0.00 0.01 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               <property>
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</module>
