<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079979</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.0945"
                        y3="0.6184"
                        z3="-0.0164"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.3014"
                        y3="-0.2256"
                        z3="-0.1163"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2242"
                        y3="-0.5612"
                        z3="-0.0883"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.1606"
                        y3="1.2248"
                        z3="1.3006"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.2158"
                        y3="1.4311"
                        z3="-1.2128"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6759"
                        y3="-0.5333"
                        z3="-0.0897"/>
                  <atom elementType="C" id="a7" x3="4.0342" y3="0.1387" z3="0.0895"/>
                  <atom elementType="C" id="a8" x3="1.5335" y3="0.4634" z3="0.0453"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.1702"
                        y3="-0.8675"
                        z3="-0.0031"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5884"
                        y3="-0.2183"
                        z3="0.1015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4318"
                        y3="-1.4705"
                        z3="-0.0103"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.6196"
                        y3="-1.0219"
                        z3="-1.0705"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.5472"
                        y3="-1.3327"
                        z3="0.6509"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.0774"
                        y3="0.6381"
                        z3="1.0644"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.1718"
                        y3="0.9103"
                        z3="-0.6768"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.5573"
                        y3="0.9358"
                        z3="1.0335"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.6144"
                        y3="1.2432"
                        z3="-0.7200"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.0799"
                        y3="-1.6339"
                        z3="0.7733"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.1749"
                        y3="-1.3649"
                        z3="-0.9783"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.1336"
                        y3="-0.3646"
                        z3="0.1265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7196"
                        y3="0.2315"
                        z3="1.0912"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.8915"
                        y3="0.5075"
                        z3="-0.6603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.4918"
                        y3="-1.2417"
                        z3="0.1310"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2989"
                        y3="-1.9384"
                        z3="-0.9914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.1266"
                        y3="-2.2090"
                        z3="0.7384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.12679999999995</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/C6H14O4S/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,10,6,8,4,5,3,2,1/E:(7,8)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s7;s3;s10;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/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-29243.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=000079979.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000079979</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 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1 1 2 3 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 5 8 10 7 8 12 13 9 14 15 16 17 18 19 20 11 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6343 1.6349 1.4514 1.4514 1.4209 1.4194 1.526 1.5221 1.0972 1.0973 1.5204 1.0962 1.0961 1.0956 1.0956 1.0947 1.0947 1.0945 1.5139 1.095 1.095 1.0936 1.0951 1.095</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="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 2 2 3 3 4 1 1 7 7 7 8 8 12 6 6 6 9 9 14 2 2 2 6 6 16 7 7 7 18 18 19 3 3 3 11 11 21 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 3 6 6 6 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 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 4 5 4 5 5 8 10 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">102.4097 108.0674 108.0695 108.0525 108.0596 120.6786 118.8998 118.9433 111.6719 110.2884 110.2399 109.413 109.2176 105.836 111.4989 109.8847 109.8542 109.0395 109.2381 107.223 108.8573 109.2999 109.2522 110.2462 110.4082 108.7573 111.0089 110.9875 110.2673 108.304 108.0789 108.0882 109.0112 109.588 109.4598 109.8627 110.0399 108.8666 110.941 110.6084 110.614 108.8321 108.8393 106.893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 4 5 2 4 5 1 1 1 1 1 1 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 3 3 3 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">2 2 2 3 3 3 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">8 8 8 10 10 10 6 16 17 11 21 22 9 14 15 9 14 15 9 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-173.922 -59.997 72.1441 173.9358 59.9999 -72.1231 179.9979 59.5294 -59.3651 -179.9987 -59.7304 59.5942 178.2321 57.2138 -60.52 -59.8828 179.099 61.3651 56.6295 -64.3888 177.8774 -179.3516 -59.4682 60.7253 58.2602 178.1436 -61.6629 -57.1599 62.7235 -177.083 -60.3387 60.1687 179.9139 61.1714 -178.3211 -58.5759 178.0554 -61.4371 58.3081 -179.9842 -59.1097 59.1285 59.9168 -179.2087 -60.9705 -59.9345 60.94 179.1781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</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= 4851 NPrTT= 23708 LenC2= 4355 LenP2D= 13983.</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= 146 RedAO= T EigKep= 5.12D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 15 out of a maximum of 126</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">0.00001 0.00430 0.00471 0.00494 0.00557 0.01071 0.01392 0.01967 0.03679 0.03750 0.04916 0.04938 0.05280 0.05593 0.05600 0.05737 0.05796 0.05860 0.05886 0.06018 0.08145 0.08228 0.10512 0.10977 0.11741 0.12057 0.12137 0.13304 0.13355 0.14103 0.14716 0.15989 0.16001 0.16015 0.16051 0.16141 0.17033 0.17311 0.18290 0.19254 0.21893 0.21957 0.22281 0.23788 0.25181 0.28142 0.30077 0.30560 0.31318 0.31395 0.33984 0.33990 0.34074 0.34109 0.34158 0.34178 0.34203 0.34236 0.34253 0.34274 0.34318 0.34416 0.34616 0.40671 0.42632 0.45195 0.55710 0.82449 0.97208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.85640095D-06.</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">0.00233658 0.00001394 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000856 0.00000757 0.00000757</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">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 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">3.46241 3.45997 3.04714 3.04342 2.82454 2.83142 2.92925 2.89856 2.08994 2.09013 2.91733 2.09459 2.09464 2.09126 2.09180 2.08978 2.08969 2.08830 2.89037 2.08955 2.09014 2.08999 2.08349 2.08344 1.58707 1.93572 1.94198 1.93744 1.93539 2.06795 1.97022 1.96664 1.94201 1.91858 1.91794 1.90548 1.90512 1.87334 1.95294 1.91177 1.91191 1.91197 1.91222 1.86075 1.81860 1.91482 1.91604 1.94507 1.94380 1.92287 1.93846 1.93873 1.93892 1.88078 1.88213 1.88233 1.81286 1.91143 1.91220 1.95251 1.95149 1.92024 1.90527 1.93579 1.93474 1.89465 1.89486 1.89766 -3.03268 -1.06123 1.28014 3.08181 1.11192 -1.22505 3.12541 1.04111 -1.07436 -3.12669 -1.03851 1.06914 -3.14085 1.01854 -1.01665 -1.02784 3.13155 1.09636 1.03019 -1.09360 -3.12879 -3.13633 -1.07266 1.08237 1.02619 3.08986 -1.03829 -1.01669 1.04698 -3.08118 -1.04609 1.04694 -3.14096 1.07758 -3.11257 -1.01728 3.11306 -1.07709 1.01820 3.14093 -1.05541 1.05447 1.08094 -3.11540 -1.00551 -1.08186 1.00498 3.11487</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">-0.00020 -0.00015 0.00005 0.00009 -0.00006 -0.00018 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00017 0.00004 -0.00003 0.00002 0.00003 -0.00051 0.00015 0.00010 0.00017 0.00009 -0.00010 -0.00042 -0.00047 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00014 -0.00006 -0.00008 -0.00010 -0.00005 0.00014 0.00004 -0.00005 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00012 0.00012 0.00013 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 -0.00002 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">0.00159 0.00143 -0.00010 -0.00012 -0.00048 -0.00038 -0.00005 0.00008 0.00002 0.00002 0.00006 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00004 0.00063 -0.00072 -0.00016 -0.00042 -0.00049 0.00110 -0.00101 -0.00107 -0.00006 0.00000 -0.00002 0.00006 0.00006 -0.00003 -0.00010 -0.00001 0.00006 -0.00001 0.00006 0.00001 -0.00006 0.00019 0.00014 -0.00021 -0.00021 0.00015 -0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00007 -0.00014 -0.00008 0.00014 -0.00019 0.00017 0.00015 -0.00001 -0.00004 -0.00011 0.00093 0.00060 0.00132 0.00270 0.00340 0.00270 -0.00119 -0.00100 -0.00140 -0.00044 -0.00061 -0.00037 0.00087 0.00097 0.00093 0.00091 0.00100 0.00096 0.00085 0.00095 0.00091 -0.00002 0.00006 -0.00005 -0.00002 0.00006 -0.00005 -0.00005 0.00003 -0.00008 0.00019 0.00022 0.00023 0.00009 0.00012 0.00013 0.00013 0.00016 0.00017 -0.00030 -0.00033 -0.00023 -0.00026 -0.00030 -0.00019 -0.00029 -0.00032 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">-0.00117 -0.00134 -0.00012 -0.00005 0.00031 0.00030 0.00005 0.00006 -0.00001 -0.00002 -0.00007 0.00007 0.00008 0.00003 0.00005 0.00005 0.00005 0.00001 0.00002 0.00012 0.00004 0.00010 -0.00006 -0.00003 -0.00025 0.00004 0.00043 0.00066 -0.00003 -0.00069 0.00101 0.00126 0.00005 -0.00003 0.00004 0.00000 -0.00010 0.00004 0.00010 0.00000 -0.00004 0.00000 -0.00006 -0.00001 0.00011 -0.00004 -0.00013 0.00020 0.00015 -0.00027 -0.00002 -0.00007 0.00001 0.00000 0.00004 0.00004 0.00017 0.00015 -0.00013 0.00002 0.00003 -0.00022 0.00033 -0.00038 -0.00019 0.00006 0.00002 0.00017 0.00270 0.00332 0.00276 0.00399 0.00394 0.00435 -0.00113 -0.00140 -0.00096 -0.00161 -0.00142 -0.00168 -0.00107 -0.00114 -0.00111 -0.00105 -0.00112 -0.00109 -0.00100 -0.00107 -0.00104 -0.00032 -0.00022 -0.00031 -0.00032 -0.00021 -0.00030 -0.00031 -0.00020 -0.00030 -0.00025 -0.00031 -0.00029 -0.00017 -0.00024 -0.00022 -0.00022 -0.00028 -0.00027 0.00001 0.00006 -0.00010 -0.00027 -0.00022 -0.00038 -0.00002 0.00002 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">0.00043 0.00009 -0.00022 -0.00016 -0.00017 -0.00008 0.00000 0.00014 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00012 0.00004 0.00005 -0.00003 0.00002 0.00035 -0.00072 0.00026 0.00023 -0.00056 0.00040 -0.00001 0.00018 -0.00001 -0.00003 0.00001 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00014 0.00001 -0.00001 -0.00005 -0.00011 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00012 0.00019 -0.00006 -0.00012 -0.00005 -0.00007 0.00014 -0.00021 -0.00003 0.00005 -0.00002 0.00008 0.00365 0.00392 0.00406 0.00672 0.00731 0.00705 -0.00233 -0.00241 -0.00236 -0.00206 -0.00203 -0.00204 -0.00020 -0.00017 -0.00018 -0.00014 -0.00012 -0.00012 -0.00015 -0.00012 -0.00013 -0.00035 -0.00016 -0.00036 -0.00034 -0.00015 -0.00035 -0.00036 -0.00018 -0.00037 -0.00006 -0.00009 -0.00007 -0.00008 -0.00011 -0.00009 -0.00009 -0.00012 -0.00010 -0.00029 -0.00027 -0.00033 -0.00053 -0.00051 -0.00058 -0.00031 -0.00030 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">3.46284 3.46006 3.04692 3.04326 2.82437 2.83134 2.92924 2.89870 2.08995 2.09012 2.91732 2.09462 2.09467 2.09129 2.09183 2.08980 2.08971 2.08831 2.89040 2.08967 2.09019 2.09005 2.08346 2.08345 1.58743 1.93500 1.94224 1.93766 1.93484 2.06835 1.97022 1.96683 1.94200 1.91854 1.91795 1.90554 1.90508 1.87335 1.95294 1.91176 1.91193 1.91195 1.91222 1.86075 1.81865 1.91496 1.91605 1.94506 1.94375 1.92276 1.93841 1.93871 1.93894 1.88079 1.88215 1.88234 1.81299 1.91162 1.91213 1.95239 1.95144 1.92017 1.90541 1.93558 1.93471 1.89470 1.89484 1.89773 -3.02903 -1.05731 1.28420 3.08854 1.11923 -1.21800 3.12309 1.03870 -1.07672 -3.12874 -1.04055 1.06710 -3.14105 1.01837 -1.01683 -1.02798 3.13144 1.09624 1.03004 -1.09372 -3.12892 -3.13667 -1.07282 1.08202 1.02585 3.08971 -1.03865 -1.01705 1.04680 -3.08155 -1.04615 1.04685 -3.14103 1.07750 -3.11268 -1.01737 3.11298 -1.07721 1.01810 3.14064 -1.05568 1.05414 1.08041 -3.11591 -1.00609 -1.08217 1.00469 3.11451</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">0.000506 0.000094 0.009158 0.002335</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.045882e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 1 2 3 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 5 8 10 7 8 12 13 9 14 15 16 17 18 19 20 11 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8322 1.8309 1.6125 1.6105 1.4947 1.4983 1.5501 1.5339 1.106 1.106 1.5438 1.1084 1.1084 1.1066 1.1069 1.1059 1.1058 1.1051 1.5295 1.1057 1.1061 1.106 1.1025 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 2 2 3 3 4 1 1 7 7 7 8 8 12 6 6 6 9 9 14 2 2 2 6 6 16 7 7 7 18 18 19 3 3 3 11 11 21 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 3 6 6 6 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 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 4 5 4 5 5 8 10 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">90.9327 110.9086 111.2672 111.0069 110.8898 118.4847 112.8853 112.6803 111.2691 109.9264 109.89 109.1758 109.1555 107.3345 111.8949 109.5365 109.5445 109.5477 109.562 106.6129 104.1981 109.7111 109.7813 111.4445 111.3716 110.1724 111.0654 111.081 111.0921 107.7609 107.8382 107.8493 103.8694 109.5169 109.5608 111.8704 111.8122 110.0218 109.1638 110.9127 110.8523 108.5556 108.5675 108.7277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-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 =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">3 4 5 2 4 5 1 1 1 1 1 1 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 3 3 3 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">2 2 2 3 3 3 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">8 8 8 10 10 10 6 16 17 11 21 22 9 14 15 9 14 15 9 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-173.7598 -60.804 73.3469 176.5749 63.7082 -70.1902 179.073 59.6511 -61.556 -179.1459 -59.5024 61.2572 -179.9577 58.3582 -58.2498 -58.891 179.4249 62.8169 59.0256 -62.6586 -179.2665 -179.6982 -61.4587 62.0155 58.7964 177.036 -59.4899 -58.252 59.9875 -176.5383 -59.9367 59.9851 -179.9636 61.7411 -178.3371 -58.2858 178.3655 -61.7127 58.3386 179.9619 -60.4707 60.4169 61.9333 -178.4993 -57.6117 -61.9861 57.5813</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.0945"
                                 y3="0.6184"
                                 z3="-0.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.3014"
                                 y3="-0.2256"
                                 z3="-0.1163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.2242"
                                 y3="-0.5612"
                                 z3="-0.0883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.1606"
                                 y3="1.2248"
                                 z3="1.3006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.2158"
                                 y3="1.4311"
                                 z3="-1.2128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6759"
                                 y3="-0.5333"
                                 z3="-0.0897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="4.0342" y3="0.1387" z3="0.0895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.5335" y3="0.4634" z3="0.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.1702"
                                 y3="-0.8675"
                                 z3="-0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.5884"
                                 y3="-0.2183"
                                 z3="0.1015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.4318"
                                 y3="-1.4705"
                                 z3="-0.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.6196"
                                 y3="-1.0219"
                                 z3="-1.0705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.5472"
                                 y3="-1.3327"
                                 z3="0.6509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.0774"
                                 y3="0.6381"
                                 z3="1.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.1718"
                                 y3="0.9103"
                                 z3="-0.6768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.5573"
                                 y3="0.9358"
                                 z3="1.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.6144"
                                 y3="1.2432"
                                 z3="-0.7200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.0799"
                                 y3="-1.6339"
                                 z3="0.7733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.1749"
                                 y3="-1.3649"
                                 z3="-0.9783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.1336"
                                 y3="-0.3646"
                                 z3="0.1265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7196"
                                 y3="0.2315"
                                 z3="1.0912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.8915"
                                 y3="0.5075"
                                 z3="-0.6603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.4918"
                                 y3="-1.2417"
                                 z3="0.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2989"
                                 y3="-1.9384"
                                 z3="-0.9914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.1266"
                                 y3="-2.2090"
                                 z3="0.7384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.12679999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O4S/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,10,6,8,4,5,3,2,1/E:(7,8)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s7;s3;s10;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.634274 0.000000 1.634885 2.547953 0.000000 1.451406 2.499742 2.500017 0.000000 1.451402 2.499773 2.500126 2.522456 0.000000 3.943057 2.394501 4.900180 4.443263 4.501727 0.000000 5.152173 3.756177 6.299924 5.443558 5.561365 1.526000 0.000000 2.633290 1.420882 3.897174 3.068173 3.174572 1.522075 2.522079 0.000000 6.438520 4.912236 7.401232 6.793849 6.894050 2.518079 1.520365 3.872883 0.000000 2.633155 3.895900 1.419382 3.068321 3.174450 6.275128 7.630965 5.167372 8.783250 0.000000 3.937145 4.895324 2.388809 4.436649 4.495325 7.169662 8.618158 6.271193 9.620918 1.513878 0.000000 4.194788 2.630331 4.963805 4.995967 4.554970 1.097209 2.166492 2.151915 2.769249 6.368565 7.144754 0.000000 4.184980 2.618756 4.889569 4.550901 5.027140 1.097311 2.165954 2.149492 2.743038 6.260137 7.011606 1.750730 0.000000 5.283660 4.049470 6.517454 5.276045 5.816567 2.160631 1.096219 2.745999 2.144901 7.773358 8.832194 3.072227 2.529140 0.000000 5.315567 4.072398 6.589420 5.695921 5.439188 2.160182 1.096137 2.771602 2.147381 7.880368 8.951780 2.509526 3.071345 1.764874 0.000000 2.869682 2.061110 4.218908 2.746242 3.602953 2.161273 2.767948 1.095567 4.168870 5.355259 6.538281 3.063966 2.504471 2.537811 3.124322 0.000000 2.867676 2.060533 4.288328 3.432752 2.878922 2.163334 2.780403 1.095590 4.196750 5.466258 6.665161 2.502790 3.063453 3.101064 2.579338 1.781156 0.000000 6.619645 5.060510 7.432558 6.884334 7.278369 2.781242 2.168682 4.183970 1.094678 8.808783 9.545322 3.134839 2.553482 2.500346 3.066005 4.368040 4.745244 0.000000 6.645608 5.078587 7.495646 7.213771 6.979517 2.779599 2.168457 4.201218 1.094735 8.903712 9.655924 2.579866 3.091947 3.064170 2.504725 4.735778 4.421093 1.774680 0.000000 7.296036 5.838907 8.362871 7.557120 7.683225 3.468558 2.159204 4.674730 1.094461 9.723133 10.624001 3.770020 3.751597 2.472453 2.473726 4.843161 4.870806 1.771936 1.772086 0.000000 2.875347 4.223202 2.062963 2.752994 3.607835 6.548425 7.818787 5.361226 9.024070 1.095007 2.148799 6.813913 6.474053 7.807641 8.115466 5.324006 5.723245 9.000665 9.270569 9.918242 0.000000 2.872301 4.291128 2.061357 3.437654 2.884036 6.673799 7.969626 5.470872 9.188958 1.094986 2.151025 6.700877 6.823668 8.154447 8.073371 5.722047 5.555156 9.334175 9.263186 10.093673 1.781426 0.000000 4.776813 5.886831 3.344904 5.119656 5.218605 8.201333 9.625586 7.229768 10.669407 2.161284 1.093579 8.202849 8.056308 9.796656 9.933217 7.432753 7.576081 10.598453 10.724934 11.658441 2.496597 2.499363 0.000000 4.213791 4.986205 2.648896 5.010791 4.572533 7.171834 8.655821 6.392205 9.580575 2.158236 1.095057 6.979389 7.066336 9.001504 8.942417 6.830543 6.720369 9.548234 9.491152 10.609600 3.062887 2.501605 1.779939 0.000000 4.213970 4.926619 2.649114 4.572112 5.052748 7.054624 8.516538 6.297527 9.422310 2.158283 1.095026 7.084669 6.731654 8.690102 8.977542 6.502582 6.855924 9.224511 9.496182 10.442602 2.499231 3.064475 1.779993 1.759295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5499730 0.3413781 0.3246017</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.97015 -9.96634 -9.90373 -9.90077 -9.90074 -9.88532 -7.97661 -5.99507 -5.99453 -5.99343 -1.14594 -1.00763 -0.99095 -0.98902 -0.75463 -0.73020 -0.68919 -0.63141 -0.59002 -0.54829 -0.54261 -0.52996 -0.48225 -0.46291 -0.45329 -0.42783 -0.41346 -0.40340 -0.40159 -0.38216 -0.37073 -0.34729 -0.34513 -0.33940 -0.33779 -0.32415 -0.30642 -0.29783 -0.29321 -0.29084 -0.28859 -0.28038 -0.26108 -0.25417</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.06743 0.00288 0.02720 0.07479 0.08805 0.09006 0.09618 0.10592 0.10811 0.11425 0.12445 0.14907 0.15372 0.16000 0.16424 0.16472 0.17477 0.17995 0.18220 0.18782 0.19539 0.19633 0.23439 0.23963 0.25055 0.25929 0.26158 0.26621 0.27648 0.27885 0.28372 0.28506 0.31624 0.32420 0.33898 0.35373 0.38857 0.39248 0.41991 0.43406 0.46670 0.48348 0.50127 0.52511 0.54558 0.57670 0.59356 0.61033 0.66792 0.67795 0.74766 0.76091 0.78451 0.80172 0.83222 0.84827 0.86165 0.87248 0.88901 0.91349 0.93614 0.96445 0.97727 0.99274 1.01051 1.01428 1.05435 1.05936 1.08422 1.09691 1.09885 1.10653 1.12935 1.13924 1.18324 1.22619 1.25125 1.37687 1.48323 1.52927 1.59675 1.79603 4.99133 5.06075 5.15056 7.14641 22.46559 22.48003 22.56466 22.61160 22.63005 22.66194 41.45159 41.47425 41.48661 41.56979 191.36820</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-88.37804 -18.81510 -18.81465 -18.77582 -18.77551 -9.97015 -9.96634 -9.90373 -9.90077 -9.90074 -9.88532 -7.97661 -5.99507 -5.99453 -5.99343 -1.14594 -1.00763 -0.99095 -0.98902 -0.75463 -0.73020 -0.68919 -0.63141 -0.59002 -0.54829 -0.54261 -0.52996 -0.48225 -0.46291 -0.45329 -0.42783 -0.41346 -0.40340 -0.40159 -0.38216 -0.37073 -0.34729 -0.34513 -0.33940 -0.33779 -0.32415 -0.30642 -0.29783 -0.29321 -0.29084 -0.28859 -0.28038 -0.26108 -0.25417 -0.06743 0.00288 0.02720 0.07479 0.08805 0.09006 0.09618 0.10592 0.10811 0.11425 0.12445 0.14907 0.15372 0.16000 0.16424 0.16472 0.17477 0.17995 0.18220 0.18782 0.19539 0.19633 0.23439 0.23963 0.25055 0.25929 0.26158 0.26621 0.27648 0.27885 0.28372 0.28506 0.31624 0.32420 0.33898 0.35373 0.38857 0.39248 0.41991 0.43406 0.46670 0.48348 0.50127 0.52511 0.54558 0.57670 0.59356 0.61033 0.66792 0.67795 0.74766 0.76091 0.78451 0.80172 0.83222 0.84827 0.86165 0.87248 0.88901 0.91349 0.93614 0.96445 0.97727 0.99274 1.01051 1.01428 1.05435 1.05936 1.08422 1.09691 1.09885 1.10653 1.12935 1.13924 1.18324 1.22619 1.25125 1.37687 1.48323 1.52927 1.59675 1.79603 4.99133 5.06075 5.15056 7.14641 22.46559 22.48003 22.56466 22.61160 22.63005 22.66194 41.45159 41.47425 41.48661 41.56979 191.36820</array>
                     <matrix cols="146"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">0.74096 1.22751 0.97489 1.00667 1.20882 0.19852 1.79791 1.79726 1.80148 0.20879 0.20863 0.20709 0.72006 0.71389 0.76879 0.48325 0.40543 0.23751 1.13232 0.85934 0.93545 0.95259 0.94093 1.16265 1.35359 0.18411 0.42455 0.49140 1.13232 0.85936 0.93642 0.94583 0.97780 1.12823 1.35216 0.19067 0.41386 0.49414 1.13257 0.85900 0.96413 1.00567 1.21520 1.19022 0.99419 0.45919 0.40512 0.28987 1.13258 0.85898 0.96608 1.00137 1.21548 1.14378 1.03715 0.45319 0.37409 0.31582 1.17425 0.81422 0.72828 0.59778 0.85367 0.88694 0.94246 0.03634 0.11991 0.20626 1.17425 0.81431 0.72613 0.58964 0.85574 0.89407 0.93000 0.05459 0.13353 0.18585 1.17435 0.81416 0.74959 0.60451 0.72120 0.90464 0.99085 -0.00637 0.11723 0.18639 1.17421 0.81435 0.72706 0.67162 0.89702 0.90035 0.92739 0.17046 0.17763 0.22456 1.17433 0.81428 0.75053 0.58284 0.67991 0.94854 0.99283 -0.00737 0.10899 0.17141 1.17419 0.81435 0.72826 0.67087 0.90764 0.88185 0.94643 0.17320 0.13421 0.23087 0.51514 0.26503 0.51491 0.26759 0.51828 0.27893 0.51830 0.27719 0.51773 0.24856 0.51863 0.25247 0.51488 0.26991 0.51486 0.26984 0.51510 0.26213 0.51766 0.24490 0.51853 0.24909 0.50988 0.26939 0.51132 0.25069 0.51128 0.25134</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5197 -1.3078 0.3215</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4436</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.2073 -79.9588 -80.0390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7473 -0.5868 -0.1968</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8611 -8.8904 -8.9706 4.7473 -0.5868 -0.1968</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.6139 -12.5492 -1.6372 7.5742 -8.9860 2.4674 10.4379 -11.4412 1.1588 -0.2302</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3620.3268 -445.6584 -229.7643 58.3684 -6.7048 22.1082 -1.7396 0.5686 1.1695 -737.7113 -700.6454 -116.5106 -0.9581 -1.2093 13.2849</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.16343"
                                 y3="0.859591"
                                 z3="0.012075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.321272"
                                 y3="-0.205523"
                                 z3="-0.123036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.258953"
                                 y3="-0.604532"
                                 z3="-0.080147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.244744"
                                 y3="1.551704"
                                 z3="1.46619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.336156"
                                 y3="1.789093"
                                 z3="-1.291738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.690041"
                                 y3="-0.518054"
                                 z3="-0.071286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.102439"
                                 y3="0.098215"
                                 z3="0.096427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.59783"
                                 y3="0.551587"
                                 z3="0.053774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.21352"
                                 y3="-0.966347"
                                 z3="-0.027985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.70713"
                                 y3="-0.253251"
                                 z3="0.075918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.422908"
                                 y3="-1.602236"
                                 z3="-0.009669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.607409"
                                 y3="-1.007822"
                                 z3="-1.059428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.525439"
                                 y3="-1.296405"
                                 z3="0.6971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.174734"
                                 y3="0.596054"
                                 z3="1.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.256281"
                                 y3="0.886286"
                                 z3="-0.667708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.612734"
                                 y3="1.030343"
                                 z3="1.051388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.691499"
                                 y3="1.318372"
                                 z3="-0.739047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.100488"
                                 y3="-1.750858"
                                 z3="0.743182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.183219"
                                 y3="-1.459133"
                                 z3="-1.017466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.213967"
                                 y3="-0.513169"
                                 z3="0.094231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.865246"
                                 y3="0.235544"
                                 z3="1.055071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.013276"
                                 y3="0.426975"
                                 z3="-0.740736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.51209"
                                 y3="-1.442739"
                                 z3="0.09722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.233061"
                                 y3="-2.087537"
                                 z3="-0.981281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.086279"
                                 y3="-2.276859"
                                 z3="0.79475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.12679999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O4S/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,10,6,8,4,5,3,2,1/E:(7,8)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s7;s3;s10;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.832229 0.000000 1.830938 2.611247 0.000000 1.612478 2.840051 2.840622 0.000000 1.610508 2.844543 2.837067 2.769635 0.000000 4.093176 2.389858 4.949757 4.704281 4.798197 0.000000 5.321295 3.799690 6.402526 5.707998 5.862114 1.550091 0.000000 2.778697 1.494683 4.028563 3.327969 3.456891 1.533851 2.545669 0.000000 6.633336 4.951967 7.481409 7.091002 7.217186 2.563355 1.543785 3.922248 0.000000 2.777212 4.033594 1.498323 3.354708 3.415138 6.404341 7.817500 5.365711 8.949709 0.000000 4.084760 4.946807 2.383921 4.714469 4.761601 7.195366 8.693924 6.394705 9.657403 1.529517 0.000000 4.342185 2.597486 4.980272 5.269630 4.840290 1.105950 2.189619 2.165693 2.803107 6.460015 7.133069 0.000000 4.327277 2.592489 4.896244 4.787223 5.328010 1.106047 2.189224 2.165503 2.803652 6.349721 6.990892 1.781963 0.000000 5.451117 4.116901 6.647496 5.516339 6.118649 2.186428 1.108408 2.775606 2.181033 7.991341 8.941378 3.102199 2.539949 0.000000 5.462241 4.119831 6.709399 5.937809 5.699108 2.186549 1.108433 2.774873 2.181238 8.078826 9.052849 2.541627 3.102040 1.777559 0.000000 2.969245 2.138811 4.352373 2.934120 3.842121 2.195113 2.824791 1.106645 4.256463 5.558787 6.669729 3.098231 2.524343 2.598754 3.156641 0.000000 2.987521 2.139918 4.442722 3.679543 3.113478 2.194414 2.828326 1.106932 4.257955 5.681493 6.815271 2.520458 3.097585 3.164184 2.601902 1.815164 0.000000 6.825366 5.096989 7.493551 7.189689 7.622502 2.827263 2.198515 4.247959 1.105863 8.958917 9.554263 3.164957 2.615249 2.545828 3.107704 4.471521 4.820620 0.000000 6.834938 5.100007 7.549492 7.520132 7.288926 2.827865 2.198676 4.248007 1.105815 9.038138 9.659907 2.615385 3.167019 3.107638 2.546082 4.819337 4.470364 1.786569 0.000000 7.504479 5.904719 8.475207 7.859920 8.014093 3.527814 2.198260 4.737517 1.105080 9.924518 10.692987 3.818753 3.818658 2.523626 2.524195 4.946708 4.949910 1.786854 1.786941 0.000000 2.962615 4.371431 2.138837 2.961136 3.783824 6.693906 8.026323 5.563063 9.221797 1.105740 2.195926 6.921873 6.581479 8.048111 8.327703 5.535340 5.938754 9.188441 9.436210 10.152553 0.000000 2.979178 4.423789 2.139634 3.714877 3.053839 6.802624 8.165399 5.668446 9.358585 1.106055 2.195439 6.781863 6.913190 8.390597 8.282624 5.935297 5.773998 9.487131 9.391991 10.304248 1.812038 0.000000 4.921262 5.967188 3.364068 5.389899 5.460070 8.255810 9.737233 7.384456 10.736915 2.161762 1.105976 8.212993 8.061213 9.948124 10.071273 7.601953 7.759818 10.636683 10.753252 11.762846 2.538938 2.538592 0.000000 4.369778 5.002051 2.628393 5.306999 4.849402 7.156865 8.684442 6.483487 9.560531 2.181486 1.102538 6.925599 7.008579 9.064132 9.000605 6.930097 6.838079 9.497488 9.437295 10.619594 3.111065 2.535536 1.792999 0.000000 4.358090 4.955731 2.627022 4.814878 5.333720 7.054213 8.554749 6.392045 9.427651 2.180702 1.102508 7.060729 6.684732 8.751096 9.041160 6.594103 6.975740 9.201958 9.480316 10.473605 2.535506 3.110268 1.793110 1.792115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9434214 0.3291452 0.3058188</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= 141 141 141 141 141 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="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= 4851 NPrTT= 23708 LenC2= 4301 LenP2D= 13640.</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= 146 RedAO= T EigKep= 5.45D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 140 140 140 140 140 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">-934.376869585468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.375006144859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001863440609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.744163571383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369157426524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.483283318143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.260880253240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.868803634066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.385520315923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.972737289545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103933655479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.981931226755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009193937210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984410268906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002479042151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984525392588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115123682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984528146524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002753936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686244611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158098087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686375216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686379141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686401481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686404683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686404884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686404929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.984686404935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-934.984686405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.333273141252e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.797574181206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.131536022148e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   402653184 MDV=   344986339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986339 LenY=   344964582</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=  10731 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">2.04474889e-01 -5.14544869e-01 1.26494554e-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 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007389945 -0.053979146 -0.005538055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022085794 -0.078471696 -0.011706887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001092182 -0.081898670 -0.011387157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008582564 0.075591495 0.153512944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014816240 0.097459931 -0.136863439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008784841 -0.004885849 -0.001259087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001696176 0.001515574 0.000290697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027396532 0.020000845 0.004883045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004817577 -0.000647116 -0.000154595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035710067 0.015527192 0.006712997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007952009 -0.009372653 -0.002634750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329207 -0.001577481 -0.006236856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730192 -0.003601457 0.005355198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350809 0.004823292 0.006369851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364881 0.006512864 -0.004514766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379137 0.004293583 0.007575879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002112749 0.006726234 -0.005840602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067137 -0.005535046 0.004451313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000775089 -0.004038757 -0.005852075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007149610 0.001358322 0.000554832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917361 0.004840484 0.007267177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661703 0.006748945 -0.005414383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005662744 0.003511844 0.001130318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000664399 -0.001649893 -0.005813481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508024 -0.003252839 0.005111884</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.153512944</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032301592</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">-935.065181600591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065421921953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240321363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065411794542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010127411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065423403344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011608802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779119316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355715972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065778178732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000940584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779256124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001077392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779296787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779365503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779386793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779386823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779386978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065779386994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-935.065779387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.314548475462e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.712981130024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.091112267723e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   402653184 MDV=   344986339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986339 LenY=   344964582</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=  10731 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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-88.335448 -18.821492 -18.821487 -18.799180 -18.799004 -9.969117 -9.965180 -9.910252 -9.908035 -9.906790 -9.891494 -7.924391 -5.943699 -5.943468 -5.941979 -1.026549 -0.939748 -0.933384 -0.912595 -0.735436 -0.707987 -0.669929 -0.623496 -0.570041 -0.563920 -0.535783 -0.491036 -0.474246 -0.450071 -0.441070 -0.423843 -0.398752 -0.395902 -0.386275 -0.371779 -0.365833 -0.343103 -0.339167 -0.337055 -0.333352 -0.317009 -0.306060 -0.295304 -0.281861 -0.279043 -0.276190 -0.274848 -0.254330 -0.250916 -0.147234 -0.094480 -0.031086 0.022274 0.045420 0.063089 0.081987 0.087692 0.097487 0.101528 0.120189 0.136438 0.142608 0.153728 0.156258 0.157387 0.169976 0.171808 0.179269 0.181586 0.182036 0.186867 0.226670 0.228894 0.245186 0.251102 0.263158 0.263662 0.275019 0.281745 0.286353 0.286872 0.303875 0.316279 0.321727 0.342610 0.382365 0.386202 0.406184 0.421519 0.455837 0.475691 0.494995 0.503186 0.527883 0.585565 0.613532 0.624284 0.653045 0.689643 0.729842 0.730746 0.774487 0.796558 0.823779 0.840627 0.846067 0.850328 0.865621 0.899969 0.924116 0.944390 0.972255 0.978627 0.984773 1.012627 1.047390 1.057280 1.073513 1.087455 1.090339 1.101325 1.121136 1.123251 1.168935 1.216182 1.242651 1.366249 1.389799 1.420794 1.532865 1.730976 5.008244 5.011860 5.158428 7.151372 22.462070 22.472694 22.562152 22.600067 22.620170 22.644606 41.384038 41.388430 41.406025 41.503768 191.359947</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">121.098758 29.117511 29.118212 29.118220 29.118128 15.959847 15.958872 15.957485 15.959162 15.956680 15.957732 18.409776 17.473454 17.476969 17.478965 2.562497 2.622651 2.739378 2.892211 1.478948 1.684809 1.678584 2.432310 1.621698 1.822451 1.257185 1.929173 2.257914 1.217663 1.231499 2.050784 1.277397 1.094198 1.663003 1.470817 1.450869 1.595696 1.191397 1.758124 1.157023 1.537590 1.210021 1.070394 2.265883 2.091985 2.267979 2.216993 2.323721 2.444808 3.619807 3.275909 3.201202 3.196776 1.926563 2.033253 1.118398 0.959342 1.123137 1.180654 1.090906 1.443512 1.307156 1.166017 1.017302 1.146030 0.834810 1.225836 1.246163 1.258422 1.277871 1.127547 1.440629 1.672596 1.468504 1.481829 1.164568 1.433229 1.235618 1.111886 1.063716 1.248489 1.845902 2.012293 1.465819 1.864278 1.743875 1.927919 2.502525 2.542382 2.506283 2.385523 2.543249 2.704921 2.640549 2.411292 2.544487 2.343557 2.608150 2.443754 2.645590 2.741372 2.621258 2.764044 2.664489 2.855560 2.989950 2.700189 2.918819 2.732769 3.111118 3.065489 3.015761 2.999109 2.991545 2.424145 2.801851 2.481942 2.571805 2.662755 2.675966 3.081172 2.679688 2.627974 2.580720 2.734065 2.850973 3.245511 4.697447 4.549690 4.768320 5.147277 13.826546 13.866654 13.779052 29.662958 57.408795 57.406617 57.405117 57.382071 57.391482 57.371336 105.856305 105.855618 105.851803 105.844649 495.140054</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.314548475462D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1465S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T03:17:05.000+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 O O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.292527 -0.436921 -0.430781 -0.515156 -0.498510 -0.360112 -0.358111 -0.256550 -0.684654 -0.216296 -0.661876 0.219830 0.217504 0.202793 0.204509 0.233712 0.228897 0.215214 0.215305 0.222768 0.237440 0.232375 0.220723 0.237986 0.237383</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="44">-9.96912 -9.96518 -9.91025 -9.90804 -9.90679 -9.89149 -7.92439 -5.94370 -5.94347 -5.94198 -1.02655 -0.93975 -0.93338 -0.91259 -0.73544 -0.70799 -0.66993 -0.62350 -0.57004 -0.56392 -0.53578 -0.49104 -0.47425 -0.45007 -0.44107 -0.42384 -0.39875 -0.39590 -0.38627 -0.37178 -0.36583 -0.34310 -0.33917 -0.33705 -0.33335 -0.31701 -0.30606 -0.29530 -0.28186 -0.27904 -0.27619 -0.27485 -0.25433 -0.25092</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.14723 -0.09448 -0.03109 0.02227 0.04542 0.06309 0.08199 0.08769 0.09749 0.10153 0.12019 0.13644 0.14261 0.15373 0.15626 0.15739 0.16998 0.17181 0.17927 0.18159 0.18204 0.18687 0.22667 0.22889 0.24519 0.25110 0.26316 0.26366 0.27502 0.28174 0.28635 0.28687 0.30388 0.31628 0.32173 0.34261 0.38236 0.38620 0.40618 0.42152 0.45584 0.47569 0.49499 0.50319 0.52788 0.58556 0.61353 0.62428 0.65305 0.68964 0.72984 0.73075 0.77449 0.79656 0.82378 0.84063 0.84607 0.85033 0.86562 0.89997 0.92412 0.94439 0.97225 0.97863 0.98477 1.01263 1.04739 1.05728 1.07351 1.08746 1.09034 1.10133 1.12114 1.12325 1.16893 1.21618 1.24265 1.36625 1.38980 1.42079 1.53287 1.73098 5.00824 5.01186 5.15843 7.15137 22.46207 22.47269 22.56215 22.60007 22.62017 22.64461 41.38404 41.38843 41.40603 41.50377 191.35995</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-88.33545 -18.82149 -18.82149 -18.79918 -18.79900 -9.96912 -9.96518 -9.91025 -9.90804 -9.90679 -9.89149 -7.92439 -5.94370 -5.94347 -5.94198 -1.02655 -0.93975 -0.93338 -0.91259 -0.73544 -0.70799 -0.66993 -0.62350 -0.57004 -0.56392 -0.53578 -0.49104 -0.47425 -0.45007 -0.44107 -0.42384 -0.39875 -0.39590 -0.38627 -0.37178 -0.36583 -0.34310 -0.33917 -0.33705 -0.33335 -0.31701 -0.30606 -0.29530 -0.28186 -0.27904 -0.27619 -0.27485 -0.25433 -0.25092 -0.14723 -0.09448 -0.03109 0.02227 0.04542 0.06309 0.08199 0.08769 0.09749 0.10153 0.12019 0.13644 0.14261 0.15373 0.15626 0.15739 0.16998 0.17181 0.17927 0.18159 0.18204 0.18687 0.22667 0.22889 0.24519 0.25110 0.26316 0.26366 0.27502 0.28174 0.28635 0.28687 0.30388 0.31628 0.32173 0.34261 0.38236 0.38620 0.40618 0.42152 0.45584 0.47569 0.49499 0.50319 0.52788 0.58556 0.61353 0.62428 0.65305 0.68964 0.72984 0.73075 0.77449 0.79656 0.82378 0.84063 0.84607 0.85033 0.86562 0.89997 0.92412 0.94439 0.97225 0.97863 0.98477 1.01263 1.04739 1.05728 1.07351 1.08746 1.09034 1.10133 1.12114 1.12325 1.16893 1.21618 1.24265 1.36625 1.38980 1.42079 1.53287 1.73098 5.00824 5.01186 5.15843 7.15137 22.46207 22.47269 22.56215 22.60007 22.62017 22.64461 41.38404 41.38843 41.40603 41.50377 191.35995</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 0.00001 0.00007 -0.00001 0.02225 -0.00006 -0.00533 0.00003 -0.00518 -0.00847 0.00803 0.01836 0.00433 0.00972 -0.00137 0.00211 0.00790 0.00015 -0.00005 -0.00014 0.00181 0.00005 -0.00015 -0.00044 0.00293 -0.00173 -0.00028 -0.00334 0.00024 -0.00204 0.00025 -0.00002 0.00066 0.00001 -0.00059 -0.00007 0.00000 0.00002 0.01956 -0.00016 0.00473 0.00023 0.00581 -0.00129 -0.00221 0.00192 0.00257 -0.00027 -0.00128 0.00057 -0.00003 -0.00030 -0.00157 0.00011 0.00022 -0.00362 -0.00008 -0.00009 0.00003 0.00076 -0.00267 -0.00034 -0.00585 -0.00131 0.00005 0.00000 0.00073 -0.00001 -0.00025 0.00135 0.00519 -0.00336 -0.00037 0.00103 -0.00632 0.00721 -0.00341 0.00208 0.00101 0.00132 -0.00312 0.00255 -0.00535 -0.00511 -0.00009 0.00367 0.00245 -0.01401 0.00180 -0.00050 0.01151 0.00025 0.00072 0.00965 -0.00235 0.00548 0.00305 0.00314 -0.00111 -0.00038 -0.00181 0.00111 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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74115 1.22722 0.97892 1.00422 1.20596 0.44710 1.79645 1.79447 1.79633 0.21037 0.20943 0.20798 0.67301 0.66309 0.70297 0.54322 0.38842 0.25652 1.13275 0.85895 0.97219 0.96971 0.90637 1.04247 1.34628 0.24718 0.40873 0.49793 1.13275 0.85896 0.97324 0.96558 0.96421 0.98136 1.34814 0.25122 0.39926 0.50589 1.13290 0.85883 0.98647 1.01252 1.18305 1.16371 0.90440 0.48701 0.44248 0.31894 1.13290 0.85882 0.98738 1.01108 1.17990 1.09556 0.97498 0.48129 0.40735 0.35155 1.17430 0.81423 0.72802 0.61486 0.84256 0.87867 0.93997 0.04267 0.11338 0.20792 1.17431 0.81433 0.72493 0.61028 0.84103 0.88556 0.92305 0.05975 0.13592 0.17924 1.17445 0.81415 0.74930 0.62946 0.70808 0.89136 0.97435 0.00396 0.11326 0.21216 1.17426 0.81438 0.72560 0.68480 0.89047 0.89024 0.92075 0.17644 0.17540 0.22622 1.17445 0.81425 0.75162 0.61048 0.66308 0.93185 0.97793 0.00692 0.10555 0.19459 1.17423 0.81437 0.72795 0.68268 0.90473 0.86726 0.94458 0.18414 0.12218 0.23195 0.51101 0.26898 0.51085 0.26938 0.51340 0.28643 0.51341 0.28673 0.51217 0.25512 0.51285 0.25982 0.51040 0.27547 0.51040 0.27536 0.51053 0.26819 0.51259 0.25104 0.51285 0.25309 0.50506 0.27660 0.50768 0.25130 0.50767 0.25166</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.153170 -0.382551 -0.380604 -0.490310 -0.480818 -0.356579 -0.348385 -0.270537 -0.678552 -0.230723 -0.654081 0.220012 0.219773 0.200168 0.199865 0.232714 0.227330 0.214131 0.214240 0.221281 0.236373 0.234060 0.218336 0.241023 0.240667</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.48940023e-01 -6.12908569e-01 9.16132490e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6327 -1.5579 0.2329</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6975</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.3898 -80.9806 -80.2338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7080 -0.3863 -0.2319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.4783 -10.1126 -9.3657 5.7080 -0.3863 -0.2319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.7376 -34.6944 -4.3674 11.2155 -18.8753 1.2587 12.2129 -18.0566 0.2079 -0.3100</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3683.1854 -586.9779 -253.5404 88.9724 -2.5356 59.5278 -4.2448 3.3957 -3.1295 -777.8781 -726.1396 -145.5520 -1.4390 -0.5898 24.8990</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">-935.0657794</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.564E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.071E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.4816392,-7.518441,-6.9631983,4.2437328,-0.2872023,-0.1724046</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.24894 -0.6129086 0.0916132</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.16342952"
                        y3="0.85959116"
                        z3="0.01207476">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019567 0.000017178 0.000115520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000190512 -0.000230518 -0.000173501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000156393 -0.000137188 0.000115758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027820 0.000087365 0.000022097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000052096 0.000090150 -0.000038619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000051410 -0.000044811 -0.000021863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017345 0.000024700 -0.000002766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000129966 0.000133152 0.000120239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000535 -0.000022609 -0.000014688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000095411 0.000071004 -0.000273890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016239 0.000170485 0.000083129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006810 -0.000001193 -0.000004156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003886 0.000004594 -0.000001369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003553 -0.000004157 -0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001086 0.000005284 -0.000001493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019498 0.000002236 0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014104 -0.000012493 -0.000014458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001730 0.000002222 -0.000007860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001751 0.000003844 -0.000009951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001628 0.000002882 -0.000007574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000041399 -0.000066754 0.000243915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000053956 -0.000066681 -0.000130968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000023428 -0.000026786 -0.000003779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005343 0.000024549 -0.000025412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011195 -0.000026455 0.000030905</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.321272"
                        y3="-0.2055229"
                        z3="-0.12303587"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.25895291"
                        y3="-0.6045321"
                        z3="-0.08014695"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.24474367"
                        y3="1.55170386"
                        z3="1.46619027"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.33615624"
                        y3="1.78909282"
                        z3="-1.29173813"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.69004113"
                        y3="-0.51805412"
                        z3="-0.0712856"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.10243868"
                        y3="0.09821519"
                        z3="0.09642703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59782956"
                        y3="0.55158715"
                        z3="0.05377388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.2135201"
                        y3="-0.96634671"
                        z3="-0.02798534"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.70712991"
                        y3="-0.25325138"
                        z3="0.07591834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4229077"
                        y3="-1.60223554"
                        z3="-0.00966893"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.60740886"
                        y3="-1.0078215"
                        z3="-1.05942819"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.52543903"
                        y3="-1.29640487"
                        z3="0.69709995"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.17473398"
                        y3="0.59605381"
                        z3="1.08410019"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.2562809"
                        y3="0.88628572"
                        z3="-0.66770751"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.61273417"
                        y3="1.03034314"
                        z3="1.05138791"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.69149949"
                        y3="1.31837198"
                        z3="-0.73904665"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.1004881"
                        y3="-1.75085804"
                        z3="0.74318222"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.18321912"
                        y3="-1.45913268"
                        z3="-1.01746575"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.21396724"
                        y3="-0.51316902"
                        z3="0.09423105"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.86524596"
                        y3="0.23554383"
                        z3="1.0550709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.01327557"
                        y3="0.42697513"
                        z3="-0.74073629"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.51209037"
                        y3="-1.44273871"
                        z3="0.09722029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.23306142"
                        y3="-2.08753734"
                        z3="-0.98128136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.08627908"
                        y3="-2.27685886"
                        z3="0.79474981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.12679999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O4S/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,10,6,8,4,5,3,2,1/E:(7,8)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s7;s3;s10;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079979</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-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(C6H14O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.16343"
                        y3="0.85959"
                        z3="0.01208"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.32127"
                        y3="-0.20552"
                        z3="-0.12304"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.25895"
                        y3="-0.60453"
                        z3="-0.08015"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.24474"
                        y3="1.5517"
                        z3="1.46619"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.33616"
                        y3="1.78909"
                        z3="-1.29174"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.69004"
                        y3="-0.51805"
                        z3="-0.07129"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.10244"
                        y3="0.09822"
                        z3="0.09643"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59783"
                        y3="0.55159"
                        z3="0.05377"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.21352"
                        y3="-0.96635"
                        z3="-0.02799"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.70713"
                        y3="-0.25325"
                        z3="0.07592"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.42291"
                        y3="-1.60224"
                        z3="-0.00967"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.60741"
                        y3="-1.00782"
                        z3="-1.05943"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.52544"
                        y3="-1.29641"
                        z3="0.6971"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.17473"
                        y3="0.59605"
                        z3="1.0841"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.25628"
                        y3="0.88629"
                        z3="-0.66771"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.61273"
                        y3="1.03034"
                        z3="1.05139"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.6915"
                        y3="1.31837"
                        z3="-0.73905"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.10049"
                        y3="-1.75086"
                        z3="0.74318"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.18322"
                        y3="-1.45913"
                        z3="-1.01747"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.21397"
                        y3="-0.51317"
                        z3="0.09423"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.86525"
                        y3="0.23554"
                        z3="1.05507"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.01328"
                        y3="0.42698"
                        z3="-0.74074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.51209"
                        y3="-1.44274"
                        z3="0.09722"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.23306"
                        y3="-2.08754"
                        z3="-0.98128"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.08628"
                        y3="-2.27686"
                        z3="0.79475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.12679999999995</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/C6H14O4S/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,10,6,8,4,5,3,2,1/E:(7,8)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s7;s3;s10;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/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-30017.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=000079979-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">000079979</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 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000265 0.000080 0.107095 0.033390</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">-3.417616e-05</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">755.3482227817</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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="-1.16343"
                                 y3="0.859591"
                                 z3="0.012075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.321272"
                                 y3="-0.205523"
                                 z3="-0.123036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.258953"
                                 y3="-0.604532"
                                 z3="-0.080147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.244744"
                                 y3="1.551704"
                                 z3="1.46619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.336156"
                                 y3="1.789093"
                                 z3="-1.291738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.690041"
                                 y3="-0.518054"
                                 z3="-0.071286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.102439"
                                 y3="0.098215"
                                 z3="0.096427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.59783"
                                 y3="0.551587"
                                 z3="0.053774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.21352"
                                 y3="-0.966347"
                                 z3="-0.027985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.70713"
                                 y3="-0.253251"
                                 z3="0.075918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.422908"
                                 y3="-1.602236"
                                 z3="-0.009669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.607409"
                                 y3="-1.007822"
                                 z3="-1.059428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.525439"
                                 y3="-1.296405"
                                 z3="0.6971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.174734"
                                 y3="0.596054"
                                 z3="1.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.256281"
                                 y3="0.886286"
                                 z3="-0.667708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.612734"
                                 y3="1.030343"
                                 z3="1.051388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.691499"
                                 y3="1.318372"
                                 z3="-0.739047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.100488"
                                 y3="-1.750858"
                                 z3="0.743182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.183219"
                                 y3="-1.459133"
                                 z3="-1.017466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="6.213967"
                                 y3="-0.513169"
                                 z3="0.094231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.865246"
                                 y3="0.235544"
                                 z3="1.055071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.013276"
                                 y3="0.426975"
                                 z3="-0.740736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.51209"
                                 y3="-1.442739"
                                 z3="0.09722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.233061"
                                 y3="-2.087537"
                                 z3="-0.981281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.086279"
                                 y3="-2.276859"
                                 z3="0.79475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.12679999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O4S/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,10,6,8,4,5,3,2,1/E:(7,8)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s7;s3;s10;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.832229 0.000000 1.830937 2.611247 0.000000 1.612477 2.840051 2.840622 0.000000 1.610508 2.844543 2.837067 2.769635 0.000000 4.093176 2.389858 4.949757 4.704281 4.798197 0.000000 5.321295 3.799690 6.402526 5.707999 5.862114 1.550091 0.000000 2.778698 1.494683 4.028563 3.327969 3.456891 1.533850 2.545669 0.000000 6.633336 4.951967 7.481409 7.091002 7.217186 2.563355 1.543785 3.922247 0.000000 2.777211 4.033594 1.498323 3.354708 3.415138 6.404341 7.817501 5.365711 8.949709 0.000000 4.084760 4.946807 2.383921 4.714470 4.761602 7.195366 8.693925 6.394706 9.657403 1.529518 0.000000 4.342186 2.597486 4.980272 5.269630 4.840290 1.105950 2.189619 2.165693 2.803107 6.460015 7.133069 0.000000 4.327278 2.592489 4.896244 4.787223 5.328010 1.106048 2.189224 2.165503 2.803652 6.349721 6.990893 1.781962 0.000000 5.451118 4.116901 6.647496 5.516340 6.118648 2.186428 1.108408 2.775605 2.181033 7.991341 8.941379 3.102199 2.539950 0.000000 5.462242 4.119831 6.709399 5.937809 5.699107 2.186549 1.108434 2.774873 2.181238 8.078827 9.052849 2.541627 3.102040 1.777559 0.000000 2.969245 2.138811 4.352373 2.934120 3.842121 2.195113 2.824791 1.106645 4.256463 5.558787 6.669729 3.098232 2.524343 2.598754 3.156641 0.000000 2.987521 2.139918 4.442722 3.679543 3.113477 2.194414 2.828327 1.106932 4.257955 5.681493 6.815271 2.520459 3.097585 3.164185 2.601902 1.815164 0.000000 6.825367 5.096989 7.493551 7.189689 7.622502 2.827263 2.198514 4.247958 1.105863 8.958918 9.554263 3.164956 2.615249 2.545828 3.107704 4.471521 4.820620 0.000000 6.834939 5.100007 7.549492 7.520133 7.288926 2.827865 2.198676 4.248007 1.105816 9.038138 9.659907 2.615385 3.167019 3.107638 2.546082 4.819337 4.470365 1.786569 0.000000 7.504479 5.904719 8.475207 7.859920 8.014092 3.527814 2.198260 4.737517 1.105080 9.924518 10.692987 3.818753 3.818658 2.523626 2.524195 4.946708 4.949910 1.786854 1.786941 0.000000 2.962615 4.371431 2.138837 2.961136 3.783824 6.693906 8.026323 5.563064 9.221797 1.105740 2.195927 6.921873 6.581479 8.048111 8.327703 5.535340 5.938753 9.188441 9.436210 10.152552 0.000000 2.979178 4.423789 2.139634 3.714876 3.053840 6.802625 8.165400 5.668446 9.358586 1.106054 2.195440 6.781864 6.913191 8.390597 8.282625 5.935297 5.773998 9.487131 9.391991 10.304249 1.812038 0.000000 4.921262 5.967188 3.364068 5.389899 5.460070 8.255809 9.737233 7.384456 10.736915 2.161762 1.105976 8.212993 8.061212 9.948124 10.071273 7.601953 7.759818 10.636683 10.753252 11.762845 2.538938 2.538591 0.000000 4.369777 5.002051 2.628393 5.306998 4.849402 7.156864 8.684442 6.483487 9.560530 2.181485 1.102537 6.925599 7.008579 9.064131 9.000604 6.930097 6.838078 9.497487 9.437295 10.619593 3.111065 2.535535 1.792999 0.000000 4.358090 4.955731 2.627022 4.814878 5.333720 7.054213 8.554749 6.392046 9.427651 2.180702 1.102509 7.060729 6.684732 8.751096 9.041160 6.594103 6.975739 9.201958 9.480316 10.473605 2.535506 3.110268 1.793109 1.792114 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14O4S</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="1.072396"
                                 y3="-0.73242"
                                 z3="-0.015703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.431864"
                                 y3="0.307709"
                                 z3="-0.127035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.140597"
                                 y3="0.753337"
                                 z3="-0.077389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.168038"
                                 y3="-1.453775"
                                 z3="1.423248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.260857"
                                 y3="-1.630543"
                                 z3="-1.339181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.805944"
                                 y3="0.575227"
                                 z3="-0.067015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.20654"
                                 y3="-0.070481"
                                 z3="0.088462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.694034"
                                 y3="-0.476467"
                                 z3="0.034438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.337222"
                                 y3="0.975773"
                                 z3="-0.012439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.595181"
                                 y3="0.425635"
                                 z3="0.070156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.285835"
                                 y3="1.789139"
                                 z3="0.012903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.73343"
                                 y3="1.087408"
                                 z3="-1.044531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.654917"
                                 y3="1.339918"
                                 z3="0.717702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.26857"
                                 y3="-0.590529"
                                 z3="1.06533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.346624"
                                 y3="-0.84478"
                                 z3="-0.69222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.699024"
                                 y3="-0.976591"
                                 z3="1.021613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.774379"
                                 y3="-1.227764"
                                 z3="-0.774509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.237868"
                                 y3="1.745609"
                                 z3="0.775225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.317088"
                                 y3="1.490032"
                                 z3="-0.991194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.328999"
                                 y3="0.501676"
                                 z3="0.100754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.763347"
                                 y3="-0.080932"
                                 z3="1.038543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.912958"
                                 y3="-0.231239"
                                 z3="-0.761042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.377891"
                                 y3="1.647557"
                                 z3="0.115623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.086016"
                                 y3="2.291465"
                                 z3="-0.947997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.93767"
                                 y3="2.440109"
                                 z3="0.831771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.12679999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O4S/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,7,10,6,8,4,5,3,2,1/E:(7,8)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s6;s7;s3;s10;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9434213 0.3291452 0.3058188</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= 4851 NPrTT= 23708 LenC2= 4301 LenP2D= 13640.</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= 146 RedAO= T EigKep= 5.45D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 140 140 140 140 140 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">-934.424765433415</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.630459392117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205693958701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.079237637164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.551221754952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.145511249396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066273612231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.047813762860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.902302513464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.030411041485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017402721374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.990205170963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040205870522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.062187029052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071981858089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065218335360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003031306308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065388839571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170504211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065404239556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015399985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766081448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361841892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065757878015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008203433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766207775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008329759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766578739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766591792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766602893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766603509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766603716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766603719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.065766603721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-935.065766604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.314548930552e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.712981209460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.091112327019e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84544 IEndB=       84544 NGot=   402653184 MDV=   344986095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986095 LenY=   344964338</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=  10731 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= 402652784 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=59178184.</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= 10731 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= 6.09D-15 1.28D-09 XBig12= 2.53D+02 1.13D+01.</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= 6.09D-15 1.28D-09 XBig12= 2.89D+02 6.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.09D-15 1.28D-09 XBig12= 1.57D+00 3.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.09D-15 1.28D-09 XBig12= 1.20D-03 4.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 6.09D-15 1.28D-09 XBig12= 1.23D-07 4.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.09D-15 1.28D-09 XBig12= 8.89D-12 3.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.09D-15 1.28D-09 XBig12= 1.20D-15 7.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 348 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 118.46 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">166.998 4.194 98.973 -0.086 0.329 89.395</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">235.970 -3.120 221.120 -1.039 0.226 212.860</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">PT634.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T03:19:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-88.33545 -18.82149 -18.82149 -18.79918 -18.79900 -9.96912 -9.96518 -9.91025 -9.90803 -9.90679 -9.89149 -7.92439 -5.94370 -5.94347 -5.94198 -1.02655 -0.93975 -0.93338 -0.91259 -0.73543 -0.70799 -0.66993 -0.62350 -0.57004 -0.56392 -0.53578 -0.49104 -0.47425 -0.45007 -0.44107 -0.42384 -0.39875 -0.39590 -0.38627 -0.37178 -0.36583 -0.34310 -0.33917 -0.33705 -0.33335 -0.31701 -0.30606 -0.29530 -0.28186 -0.27904 -0.27619 -0.27485 -0.25433 -0.25091</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.14723 -0.09448 -0.03108 0.02228 0.04542 0.06309 0.08199 0.08769 0.09749 0.10153 0.12019 0.13644 0.14261 0.15373 0.15626 0.15739 0.16998 0.17181 0.17927 0.18158 0.18204 0.18687 0.22667 0.22889 0.24519 0.25110 0.26316 0.26366 0.27502 0.28174 0.28635 0.28687 0.30388 0.31629 0.32173 0.34261 0.38236 0.38620 0.40619 0.42152 0.45584 0.47569 0.49500 0.50319 0.52788 0.58557 0.61354 0.62429 0.65305 0.68964 0.72984 0.73075 0.77449 0.79656 0.82378 0.84064 0.84607 0.85034 0.86562 0.89996 0.92412 0.94439 0.97226 0.97863 0.98477 1.01263 1.04739 1.05728 1.07351 1.08745 1.09034 1.10133 1.12114 1.12325 1.16893 1.21618 1.24265 1.36625 1.38980 1.42079 1.53287 1.73098 5.00824 5.01186 5.15843 7.15137 22.46207 22.47269 22.56215 22.60007 22.62017 22.64461 41.38404 41.38843 41.40603 41.50377 191.35995</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 O O O C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">1.153196 -0.382542 -0.380622 -0.490312 -0.480825 -0.356572 -0.348384 -0.270551 -0.678547 -0.230724 -0.654072 0.220009 0.219768 0.200165 0.199862 0.232712 0.227331 0.214130 0.214238 0.221281 0.236376 0.234060 0.218336 0.241022 0.240664</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">S O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">1.153196 -0.382542 -0.380622 -0.490312 -0.480825 0.083205 0.051643 0.189492 -0.028898 0.239712 0.045951</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.60028320e-01 6.06107198e-01 1.04843401e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66998466e+02 4.19382606e+00 9.89727111e+01 -8.59825487e-02 3.29142170e-01 8.93954202e+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">-50.8014 -4.8733 -0.0030 -0.0011 0.0011 7.3059 10.9048 14.0348 43.4234</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">-50.7669 12.8409 42.5033 49.4652 51.6272 92.1034 114.2630 121.0302 173.5318 213.3696 221.4602 232.2998 244.9117 265.8579 313.3792 332.1987 392.3637 396.9454 484.1675 581.5663 588.4403 749.7811 814.5963 817.0899 822.8348 859.8644 880.7197 912.0968 943.6514 971.0063 1004.3678 1030.4134 1072.1821 1097.3973 1111.8226 1132.2895 1143.6752 1209.5532 1244.9415 1273.9720 1277.7761 1285.0346 1343.4856 1348.6549 1360.9948 1392.1337 1393.7680 1452.3746 1469.8804 1474.6251 1476.6519 1477.5817 1482.3551 1488.3902 1491.5100 2976.0068 2979.0245 2986.6994 2995.3035 2999.3848 3006.3124 3021.8864 3049.4901 3064.4920 3072.6772 3079.1936 3083.5728 3094.6409 3117.3139</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.3323 3.4266 2.3002 2.5395 3.4238 2.2536 2.0267 4.4360 5.0616 4.7457 1.9375 1.1250 2.1324 4.0043 5.2860 11.5682 6.1572 4.2559 6.0111 13.1135 9.1436 1.0737 3.4719 1.1274 1.0843 16.3634 3.6018 2.5021 1.1622 17.0501 2.5826 3.6792 2.4790 2.2492 2.4975 1.3801 1.3756 1.3954 1.1652 1.1897 1.2582 1.0728 1.4266 1.2634 1.3212 1.2121 1.2089 1.0393 1.0739 1.0621 1.0422 1.0493 1.0663 1.0813 1.0910 1.0568 1.0380 1.0551 1.0451 1.0464 1.0583 1.1010 1.1068 1.1095 1.1038 1.0995 1.1051 1.0974 1.1025</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0066 0.0003 0.0024 0.0037 0.0054 0.0113 0.0156 0.0383 0.0898 0.1273 0.0560 0.0358 0.0754 0.1668 0.3059 0.7522 0.5585 0.3951 0.8302 2.6132 1.8654 0.3556 1.3574 0.4435 0.4325 7.1282 1.6460 1.2264 0.6097 9.4716 1.5350 2.3016 1.6791 1.5959 1.8190 1.0425 1.0601 1.2028 1.0640 1.1376 1.2104 1.0438 1.5171 1.3539 1.4419 1.3840 1.3836 1.2917 1.3671 1.3608 1.3390 1.3498 1.3806 1.4114 1.4300 5.5147 5.4274 5.5454 5.5246 5.5463 5.6356 5.9235 6.0642 6.1387 6.1400 6.1419 6.1908 6.1920 6.3124</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.6204 4.4173 1.3155 0.2895 1.6749 2.2244 0.2214 5.4344 9.7792 2.8947 0.3200 0.0503 0.1395 0.3795 3.8787 19.7479 13.8615 17.5082 15.7402 173.3868 37.2171 9.9661 67.6062 0.0982 6.2531 81.8279 45.0766 23.7155 3.6730 99.8821 56.2207 2.2249 1.3526 93.4198 19.0549 4.4421 2.3009 0.0171 0.0601 0.9818 3.0400 0.2378 3.0428 9.4664 10.6683 16.9514 7.2741 13.9984 6.6235 0.2293 13.3629 11.6249 13.1425 12.7487 24.9830 26.9371 30.3316 36.3273 17.6597 32.5232 35.5220 8.1340 0.9339 10.9048 2.1916 43.2248 104.1929 19.1054 28.4769</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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