<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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="1.4683"
                        y3="-0.1106"
                        z3="-0.0091"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0288"
                        y3="0.5449"
                        z3="-0.0295"/>
                  <atom elementType="O" id="a3" x3="2.4521" y3="1.1856" z3="0.1069"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.5969"
                        y3="-0.8683"
                        z3="1.2216"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.7203"
                        y3="-0.7489"
                        z3="-1.2877"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.6178"
                        y3="-0.2643"
                        z3="0.0046"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1703"
                        y3="-0.3013"
                        z3="0.0118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4207"
                        y3="0.5630"
                        z3="-0.0187"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.1440"
                        y3="-0.9762"
                        z3="-0.8514"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.1413"
                        y3="-0.9022"
                        z3="0.9278"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.4231"
                        y3="1.2438"
                        z3="0.8399"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.4176"
                        y3="1.1939"
                        z3="-0.9149"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.6316"
                        y3="-0.8729"
                        z3="-0.8127"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.4421"
                        y3="0.3306"
                        z3="-0.0683"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.2535"
                        y3="1.9225"
                        z3="-0.5173"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <formula concise="C 2 H 7 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.09069999999997</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/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/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-25849.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=000070223.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070223</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 16 16 16 16 14 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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="15">0 0 0 0 0 2 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 1 1 2 3 6 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">2 3 4 5 7 15 8 13 14 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.6344 1.6314 1.451 1.4511 1.4215 0.9859 1.4553 1.0191 1.0192 1.5203 1.096 1.0959 1.0958 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="23">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">2 2 2 3 3 4 1 1 8 8 13 2 2 2 8 8 9 6 6 6 7 7 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">3 4 5 4 5 5 7 15 13 14 14 8 9 10 9 10 10 7 11 12 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="23">103.5683 107.5299 108.934 107.5268 107.9036 120.15 119.7639 115.2995 109.7416 109.4098 106.2765 108.7499 108.929 109.2344 110.7316 110.5024 108.6638 110.6724 109.8061 110.038 109.8335 109.9575 106.4442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">3 4 5 2 4 5 1 1 1 13 13 13 14 14 14 2 2 2 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">2 2 2 3 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">7 7 7 15 15 15 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">-173.6506 -60.0025 71.6963 -47.6176 -161.268 67.7707 -179.9968 -59.2254 59.3272 -60.6586 177.9202 61.0725 -176.9008 61.6781 -55.1696 179.2655 -59.3294 57.487 59.6105 -178.9844 -62.168 -60.8433 60.5618 177.3782</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>
                  </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">71</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2211 NPrTT= 10919 LenC2= 2085 LenP2D= 7222.</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= 102 RedAO= T EigKep= 5.92D-03 NBF= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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 24 out of a maximum of 71</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="39">0.00106 0.00175 0.00326 0.00532 0.00610 0.01663 0.05195 0.05696 0.05838 0.06224 0.09494 0.10180 0.10992 0.12563 0.13383 0.13798 0.14749 0.15680 0.16395 0.16468 0.16789 0.19537 0.20844 0.22222 0.22572 0.25535 0.31693 0.32288 0.34102 0.34239 0.34573 0.35947 0.40358 0.40850 0.44727 0.50118 0.55044 0.60235 0.94413</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.61031458D-08.</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">0.00137033 0.00000146 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="61">3.63106 3.45654 3.02697 3.04342 2.76334 1.89627 2.74837 1.92785 1.92747 2.97534 2.09351 2.09282 2.08348 2.08465 1.58544 2.00668 1.89124 1.87152 1.94837 2.09416 2.02542 1.82548 2.05916 2.05823 2.00749 1.84795 1.93728 1.93497 1.91380 1.91048 1.91808 1.94985 1.91630 1.92134 1.89676 1.89766 1.88039 2.63341 -1.73884 0.65835 -0.26999 -2.30378 1.65273 -2.95395 -0.87825 1.25876 -1.23657 2.94097 0.87363 1.30211 -0.80353 -2.87087 -3.10911 -0.99211 1.05015 1.08292 -3.08326 -1.04100 -1.02246 1.09454 3.13679</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="61">-0.00006 0.00014 0.00006 -0.00001 -0.00005 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="61">-0.00044 0.00051 -0.00004 -0.00011 0.00001 0.00007 -0.00001 0.00007 0.00005 0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00024 0.00003 0.00009 -0.00004 0.00043 -0.00022 0.00014 -0.00031 -0.00009 -0.00004 -0.00014 -0.00009 -0.00003 0.00004 0.00017 -0.00010 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00010 -0.00005 0.00115 0.00099 0.00077 -0.00124 -0.00118 -0.00118 -0.00245 -0.00231 -0.00229 0.00032 0.00039 0.00044 -0.00018 -0.00011 -0.00005 -0.00029 -0.00036 -0.00038 -0.00029 -0.00036 -0.00038 -0.00034 -0.00041 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="61">0.00001 0.00034 0.00008 0.00001 -0.00008 -0.00001 -0.00006 -0.00009 -0.00009 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00018 -0.00008 0.00004 -0.00004 -0.00007 0.00005 -0.00017 0.00024 0.00020 0.00018 0.00008 0.00009 0.00008 -0.00015 -0.00009 -0.00002 0.00006 0.00014 0.00001 -0.00007 -0.00010 -0.00004 -0.00011 -0.00003 -0.00004 0.00100 0.00080 0.00090 -0.00021 -0.00029 -0.00019 -0.00118 -0.00123 -0.00126 -0.00005 -0.00010 -0.00013 -0.00020 -0.00003 -0.00018 -0.00027 -0.00011 -0.00026 -0.00010 0.00006 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="61">-0.00043 0.00085 0.00004 -0.00011 -0.00007 0.00006 -0.00007 -0.00003 -0.00004 0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00025 0.00021 0.00001 0.00000 0.00038 -0.00030 0.00019 -0.00048 0.00016 0.00016 0.00004 -0.00002 0.00006 0.00013 0.00003 -0.00019 -0.00001 0.00003 0.00012 0.00005 -0.00010 0.00000 -0.00010 0.00104 0.00095 0.00073 -0.00024 -0.00038 -0.00028 -0.00265 -0.00260 -0.00248 -0.00087 -0.00084 -0.00082 -0.00023 -0.00020 -0.00019 -0.00048 -0.00039 -0.00056 -0.00056 -0.00047 -0.00064 -0.00044 -0.00035 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="61">3.63063 3.45739 3.02702 3.04331 2.76328 1.89633 2.74830 1.92782 1.92743 2.97537 2.09347 2.09282 2.08347 2.08464 1.58518 2.00689 1.89125 1.87151 1.94876 2.09386 2.02561 1.82500 2.05932 2.05839 2.00753 1.84793 1.93735 1.93509 1.91382 1.91028 1.91806 1.94988 1.91641 1.92139 1.89666 1.89766 1.88030 2.63446 -1.73789 0.65908 -0.27023 -2.30416 1.65245 -2.95660 -0.88085 1.25627 -1.23744 2.94013 0.87281 1.30188 -0.80374 -2.87106 -3.10959 -0.99249 1.04959 1.08236 -3.08373 -1.04164 -1.02291 1.09419 3.13628</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">0.000138 0.000025 0.003669 0.001370</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">-1.049333e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 1 1 2 3 6 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">2 3 4 5 7 15 8 13 14 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.9215 1.8291 1.6018 1.6105 1.4623 1.0035 1.4544 1.0202 1.02 1.5745 1.1078 1.1075 1.1025 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">2 2 2 3 3 4 1 1 8 8 13 2 2 2 8 8 9 6 6 6 7 7 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">3 4 5 4 5 5 7 15 13 14 14 8 9 10 9 10 10 7 11 12 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="23">90.8388 114.974 108.3602 107.2299 111.6336 119.9864 116.0482 104.5921 117.9812 117.9277 115.0205 105.8797 110.9982 110.8655 109.6524 109.4622 109.8976 111.7182 109.7958 110.0848 108.6765 108.7278 107.7386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">3 4 5 2 4 5 1 1 1 13 13 13 14 14 14 2 2 2 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">2 2 2 3 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">7 7 7 15 15 15 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">150.8835 -99.6283 37.7208 -15.4692 -131.9971 94.6944 -169.2487 -50.3202 72.1214 -70.8505 168.505 50.0553 74.6054 -46.0391 -164.4889 -178.1389 -56.8436 60.1691 62.0468 -176.6578 -59.6452 -58.5829 62.7124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.4683"
                                 y3="-0.1106"
                                 z3="-0.0091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0288"
                                 y3="0.5449"
                                 z3="-0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.4521" y3="1.1856" z3="0.1069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.5969"
                                 y3="-0.8683"
                                 z3="1.2216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.7203"
                                 y3="-0.7489"
                                 z3="-1.2877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.6178"
                                 y3="-0.2643"
                                 z3="0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1703"
                                 y3="-0.3013"
                                 z3="0.0118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4207"
                                 y3="0.5630"
                                 z3="-0.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.1440"
                                 y3="-0.9762"
                                 z3="-0.8514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.1413"
                                 y3="-0.9022"
                                 z3="0.9278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.4231"
                                 y3="1.2438"
                                 z3="0.8399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.4176"
                                 y3="1.1939"
                                 z3="-0.9149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.6316"
                                 y3="-0.8729"
                                 z3="-0.8127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.4421"
                                 y3="0.3306"
                                 z3="-0.0683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.2535"
                                 y3="1.9225"
                                 z3="-0.5173">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 7 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.09069999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.634443 0.000000 1.631396 2.565924 0.000000 1.450955 2.491041 2.488459 0.000000 1.451120 2.513232 2.494540 2.515168 0.000000 5.088440 3.679251 6.241503 5.388785 5.513637 0.000000 2.645565 1.421542 3.916848 3.072865 3.200721 2.447790 0.000000 3.946917 2.391993 4.914019 4.441630 4.525409 1.455341 1.520344 0.000000 2.877993 2.057410 4.303911 3.438241 2.906241 2.712789 1.096036 2.166215 0.000000 2.883474 2.061111 4.236190 2.754125 3.622250 2.718872 1.095891 2.163224 1.780740 0.000000 4.206922 2.641399 4.930340 4.557089 5.066093 2.097475 2.154667 1.095759 3.070015 2.501210 0.000000 4.197906 2.628973 4.975753 4.993347 4.586466 2.100549 2.156421 1.096001 2.517027 3.068896 1.755518 0.000000 5.218798 3.950155 6.488027 5.610313 5.374368 1.019099 2.657917 2.039246 2.490045 3.038387 2.944822 2.399146 0.000000 5.927140 4.418670 6.949224 6.290527 6.373965 1.019162 3.333225 2.035320 3.632965 3.661597 2.394812 2.358096 1.630783 0.000000 2.237924 2.710097 0.985946 3.353127 2.830936 6.287021 4.116751 4.893362 4.478514 4.646710 4.916626 4.744272 6.521957 6.896869 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2626626 0.8106386 0.7987838</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-13.99434 -9.97756 -9.94185 -7.99184 -6.01022 -6.00961 -6.00889 -1.15965 -1.01735 -1.00555 -1.00172 -0.83878 -0.72899 -0.64848 -0.59517 -0.55929 -0.49059 -0.47696 -0.45459 -0.44673 -0.41870 -0.40326 -0.38581 -0.37144 -0.35303 -0.33931 -0.32371 -0.30528 -0.29879 -0.28187 -0.26808 -0.19958</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.08071 -0.01868 0.02235 0.03609 0.04796 0.08625 0.09715 0.11053 0.12337 0.13191 0.15460 0.17300 0.19184 0.21708 0.25291 0.26648 0.29471 0.32204 0.35403 0.38596 0.43230 0.45118 0.47824 0.48828 0.50537 0.53862 0.54966 0.57447 0.58700 0.59621 0.62616 0.67642 0.73004 0.74458 0.75322 0.79526 0.80187 0.83477 0.88123 0.89314 0.92685 0.93707 0.94666 0.98031 1.04641 1.06860 1.11401 1.21799 1.34266 1.40371 1.44904 1.52803 1.76346 4.97020 5.00692 5.03905 7.07564 22.47162 22.59143 31.44446 41.37174 41.44830 41.46737 41.54396 191.28345</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="102">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="102">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="102">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   N  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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="102">0.74096 1.22753 0.97458 1.00746 1.20782 0.20269 1.79713 1.79791 1.80184 0.20869 0.20840 0.20686 0.71504 0.72370 0.77464 0.44143 0.38731 0.25072 1.13229 0.85941 0.93134 0.94371 0.94600 1.16539 1.35348 0.19766 0.43630 0.50186 1.13237 0.85936 0.94712 0.94515 1.16829 1.04170 1.24658 0.47235 0.29097 0.46518 1.13261 0.85894 0.97026 1.00629 1.21914 1.14458 1.02437 0.45066 0.38541 0.30548 1.13259 0.85896 0.96759 0.99928 1.21185 1.17212 1.01001 0.44226 0.40001 0.30276 1.15939 0.83104 0.84503 0.78592 0.91393 1.01417 1.13708 0.15441 0.26641 0.42499 1.17435 0.81418 0.75301 0.59401 0.74641 0.86769 1.00268 0.00505 0.10492 0.17767 1.17426 0.81429 0.73382 0.60515 0.80951 0.88406 0.96584 0.04840 0.12058 0.24736 0.51872 0.26042 0.51343 0.22113 0.51744 0.24186 0.52118 0.27590 0.51015 0.23240 0.50863 0.20972 0.46686 0.12019</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6646 3.3181 -2.6547</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6112</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.2325 -52.6947 -60.3719</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2182 3.1718 -0.9551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2006 2.7383 -4.9389 3.2182 3.1718 -0.9551</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.7623 12.6396 2.4121 -0.0969 25.9117 -28.7010 -14.9397 6.5514 -5.9057 -13.1555</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1314.9286 -178.2966 -185.2448 -53.3317 70.0910 28.3193 -7.3809 1.0414 0.1007 -258.4433 -288.1150 -62.9151 6.5528 -10.0643 12.3618</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="1.653503"
                                 y3="-0.286463"
                                 z3="0.162578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.058271"
                                 y3="0.577317"
                                 z3="0.288198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.447018"
                                 y3="1.294286"
                                 z3="-0.303527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.286305"
                                 y3="-0.740404"
                                 z3="1.562322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.612007"
                                 y3="-1.317318"
                                 z3="-1.074092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.691346"
                                 y3="0.011846"
                                 z3="-0.342322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.222687"
                                 y3="-0.260579"
                                 z3="0.004686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.446335"
                                 y3="0.724386"
                                 z3="-0.102655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.096973"
                                 y3="-0.804273"
                                 z3="-0.952337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.399892"
                                 y3="-0.980952"
                                 z3="0.826975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.519865"
                                 y3="1.299597"
                                 z3="0.835057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.255155"
                                 y3="1.438879"
                                 z3="-0.921125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.829591"
                                 y3="-0.415474"
                                 z3="-1.258315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.109381"
                                 y3="-0.495175"
                                 z3="0.437756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.684463"
                                 y3="1.893927"
                                 z3="-0.560198">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 7 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.09069999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.921475 0.000000 1.829123 2.672201 0.000000 1.601806 2.976041 2.765355 0.000000 1.610508 2.869723 2.848068 2.781759 0.000000 5.376925 3.730488 6.271018 6.318691 5.516133 0.000000 2.880637 1.462297 3.997416 3.869042 3.211846 2.507769 0.000000 4.230938 2.424303 4.930521 5.226436 4.645685 1.454375 1.574481 0.000000 3.012687 2.127586 4.169506 4.215941 2.759822 2.787281 1.107836 2.208967 0.000000 3.201086 2.125660 4.610147 3.766516 3.577532 2.757475 1.107473 2.206226 1.813539 0.000000 4.514955 2.623011 5.095717 5.271602 5.250283 2.101639 2.192335 1.102532 3.105747 2.540730 0.000000 4.407814 2.651613 4.744762 5.616194 4.751312 2.105725 2.193461 1.103151 2.524695 3.105304 1.781473 0.000000 5.665677 4.195258 6.575007 6.742830 5.518900 1.020175 2.900881 2.132658 2.777046 3.251405 3.006502 2.455844 0.000000 5.773224 4.193340 6.836523 6.498429 5.974604 1.019974 2.928410 2.131923 3.332041 2.780073 2.430147 3.004210 1.720840 0.000000 2.297274 2.343152 1.003463 3.436133 3.252912 5.699914 3.662310 4.317484 3.894926 4.438741 4.469491 3.982202 6.018762 6.346050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3967879 0.7266176 0.7056442</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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2211 NPrTT= 10919 LenC2= 2056 LenP2D= 6989.</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= 102 RedAO= T EigKep= 6.72D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15.</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">-832.742566270805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.820359529646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077793258841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.877932622464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057573092818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.718596184791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.159336437673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.198585957446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.479989772655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.241671048534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043085091088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.254223627426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012552578892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.255721219399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001497591972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.255924515211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203295813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.255953256099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028740888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.255957765817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004509718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.255958885054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001119237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022179335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063294281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022240691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022190297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022260063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022262056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022262208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022262242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.256022262246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-833.256022262</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.320592476189e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.013302325150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.252274984095e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=14774519.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51016 IEndB=       51016 NGot=   939524096 MDV=   925673450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673450 LenY=   925662605</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=   5253 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.44175775e+00 1.30543162e+00 -1.04442974e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">16 8 8 8 8 7 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013664732 0.039156409 0.006852712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040534773 0.074455417 -0.005584930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034074147 0.061927843 0.014041956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020388436 -0.080817711 0.136379410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027021939 -0.072708671 -0.148438181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007877829 -0.009751477 0.001068538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022305814 -0.024346810 0.004990453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006516870 0.013977345 -0.001264472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001837611 -0.006253606 -0.007267816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003059446 -0.003970346 0.005738658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260060 0.001325183 0.006093841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009464109 0.009193640 -0.009274208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248310 -0.011657233 -0.005455766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009755994 0.003489537 0.007184831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558949 0.005980479 -0.005065026</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.148438181</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.039476729</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">1</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">-833.337317636329</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337345408635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027772306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337340242922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005165713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337345860292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005617371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337345867410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337346012880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337346014817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337346016241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337346016297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337346016343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-833.337346016</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.304209987784e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.936251435055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.885111890069e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=14774519.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51016 IEndB=       51016 NGot=   939524096 MDV=   925673450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673450 LenY=   925662605</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=   5253 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"/>
                  </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="102">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="102">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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="102">121.098714 29.118925 29.118475 29.117864 29.118167 22.049907 15.959043 15.959655 18.409211 17.471907 17.476278 17.480402 2.589651 2.723812 2.691416 2.898092 1.839359 1.992594 2.794703 1.630974 1.908649 1.159219 2.349319 2.111903 1.727052 1.623168 1.608250 2.224830 1.945029 1.278368 2.239634 2.309357 2.306586 2.276820 2.426299 2.351620 1.825248 3.447095 3.275952 3.252833 2.690859 1.990010 1.416053 1.449264 1.188667 1.264687 1.808635 1.327952 1.389127 1.760202 1.490929 1.425999 1.172626 1.234043 1.872360 2.288668 2.380849 2.589674 2.993319 2.306130 2.576645 2.327079 2.472986 2.572792 2.560449 2.428003 2.519599 2.381063 2.349303 2.746826 2.650984 2.754313 2.841170 2.578116 2.656552 2.859362 2.884659 3.222344 2.889974 2.860404 2.960006 3.038992 2.588230 2.643645 3.126164 3.588863 4.584907 4.529607 4.665522 5.049724 13.836434 13.830578 13.839286 29.603226 57.408397 57.379740 80.074191 105.860009 105.857087 105.856215 105.846378 495.048187</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.304209987784D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1107.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 07:26:49 2017</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O O O N C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.325282 -0.467429 -0.569064 -0.497744 -0.497434 -0.532363 -0.239976 -0.403264 0.220862 0.265444 0.240706 0.202918 0.257454 0.281657 0.412952</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="102">0.74117 1.22719 0.97908 1.00468 1.21132 0.45687 1.79633 1.79467 1.79606 0.20990 0.20966 0.20821 0.67815 0.66291 0.69724 0.48510 0.39098 0.27238 1.13271 0.85905 0.96736 0.95138 0.90217 1.06874 1.33065 0.27409 0.43089 0.50844 1.13266 0.85914 0.96939 0.96209 1.08273 0.95124 1.30261 0.43492 0.31392 0.53858 1.13292 0.85878 0.99252 1.01039 1.11391 1.21115 0.91879 0.43402 0.45836 0.32457 1.13291 0.85882 0.98863 1.01247 1.18836 1.06303 0.99596 0.48172 0.39409 0.36838 1.15918 0.83141 0.82685 0.71668 1.02124 1.11842 0.96600 0.33256 0.41603 0.16701 1.17450 0.81417 0.75732 0.60562 0.72896 0.87454 0.96301 0.01355 0.11623 0.19430 1.17436 0.81431 0.73576 0.61780 0.77680 0.87228 0.97176 0.05038 0.10458 0.25544 0.51062 0.26018 0.51368 0.27242 0.51321 0.24497 0.51360 0.25324 0.49809 0.20609 0.49801 0.20456 0.46937 0.13647</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O O O N C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.178118 -0.425488 -0.547295 -0.455434 -0.484375 -0.555380 -0.242203 -0.373466 0.229209 0.213906 0.241824 0.233167 0.295820 0.297433 0.394164</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">-2.34166991e+00 2.68171502e-01 -4.44945983e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.9519 0.6816 -1.1309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0966</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7537 -1.9323 -2.1536</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0178 2.3318 -0.3140 7.7537 -1.9323 -2.1536</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.9393 16.2473 -10.7763 -14.8549 -23.3141 -4.4850 -30.3642 6.0400 -2.4825 -3.5021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1651.2312 -240.1394 -209.5972 139.8509 -81.6787 66.7947 -7.1640 -56.2205 6.2513 -321.3346 -290.0325 -76.8215 13.5460 -21.6095 31.2109</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.964E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.92E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.5001493,1.7336065,-0.2334572,5.7647052,-1.4365875,-1.6011512</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H7N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3416699 0.2681715 -0.444946</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="1.65350275"
                        y3="-0.28646334"
                        z3="0.1625784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000153648 -0.000057874 0.000001757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020292 -0.000057229 -0.000051810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000084390 0.000117489 -0.000031982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000044916 -0.000039960 0.000030703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014431 -0.000011421 0.000021924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021482 -0.000001267 0.000005398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050119 0.000040408 0.000006865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029877 -0.000026982 0.000002555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011555 0.000004782 0.000005981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007459 0.000002165 -0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009386 0.000003013 -0.000006414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003155 0.000004047 0.000009491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004936 0.000012928 0.000022654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001815 0.000021496 -0.000013888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013649 -0.000011595 -0.000002302</array>
                     </property>
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                        id="a2"
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                        z3="0.28819812"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.44701809"
                        y3="1.29428617"
                        z3="-0.30352719"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.28630465"
                        y3="-0.74040442"
                        z3="1.56232196"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.6120075"
                        y3="-1.31731833"
                        z3="-1.07409184"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.69134572"
                        y3="0.01184638"
                        z3="-0.34232232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22268721"
                        y3="-0.26057863"
                        z3="0.00468633"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.44633484"
                        y3="0.72438628"
                        z3="-0.1026551"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.09697347"
                        y3="-0.80427275"
                        z3="-0.95233706"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.39989168"
                        y3="-0.98095227"
                        z3="0.82697453"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.51986542"
                        y3="1.29959664"
                        z3="0.83505687"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.25515484"
                        y3="1.43887869"
                        z3="-0.92112543"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.82959095"
                        y3="-0.41547415"
                        z3="-1.25831517"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.10938108"
                        y3="-0.49517497"
                        z3="0.43775582"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.68446341"
                        y3="1.8939272"
                        z3="-0.56019792"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.09069999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2H7NO4S)]</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="1.6535"
                        y3="-0.28646"
                        z3="0.16258"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.05827"
                        y3="0.57732"
                        z3="0.2882"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.44702"
                        y3="1.29429"
                        z3="-0.30353"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.28631"
                        y3="-0.7404"
                        z3="1.56232"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.61201"
                        y3="-1.31732"
                        z3="-1.07409"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.69135"
                        y3="0.01185"
                        z3="-0.34232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22269"
                        y3="-0.26058"
                        z3="0.00469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.44634"
                        y3="0.72439"
                        z3="-0.10266"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.09697"
                        y3="-0.80427"
                        z3="-0.95234"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.39989"
                        y3="-0.98095"
                        z3="0.82698"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.51987"
                        y3="1.2996"
                        z3="0.83506"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.25516"
                        y3="1.43888"
                        z3="-0.92113"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.82959"
                        y3="-0.41547"
                        z3="-1.25832"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.10938"
                        y3="-0.49518"
                        z3="0.43776"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.68446"
                        y3="1.89393"
                        z3="-0.5602"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <formula concise="C 2 H 7 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.09069999999997</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/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/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-26839.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=000070223-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070223</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 16 16 16 16 14 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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="15">0 0 0 0 0 2 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000141 0.000043 0.033838 0.014564</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">-2.098639e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">483.9819170342</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="1.653503"
                                 y3="-0.286463"
                                 z3="0.162578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.058271"
                                 y3="0.577317"
                                 z3="0.288198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.447018"
                                 y3="1.294286"
                                 z3="-0.303527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.286305"
                                 y3="-0.740404"
                                 z3="1.562322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.612007"
                                 y3="-1.317318"
                                 z3="-1.074092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.691346"
                                 y3="0.011846"
                                 z3="-0.342322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.222687"
                                 y3="-0.260579"
                                 z3="0.004686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.446335"
                                 y3="0.724386"
                                 z3="-0.102655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.096973"
                                 y3="-0.804273"
                                 z3="-0.952337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.399892"
                                 y3="-0.980952"
                                 z3="0.826975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.519865"
                                 y3="1.299597"
                                 z3="0.835057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.255155"
                                 y3="1.438879"
                                 z3="-0.921125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.829591"
                                 y3="-0.415474"
                                 z3="-1.258315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.109381"
                                 y3="-0.495175"
                                 z3="0.437756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.684463"
                                 y3="1.893927"
                                 z3="-0.560198">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 7 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.09069999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 1.921475 0.000000 1.829122 2.672201 0.000000 1.601807 2.976041 2.765354 0.000000 1.610508 2.869722 2.848068 2.781760 0.000000 5.376925 3.730489 6.271018 6.318691 5.516132 0.000000 2.880637 1.462297 3.997416 3.869042 3.211845 2.507769 0.000000 4.230938 2.424303 4.930521 5.226437 4.645685 1.454375 1.574482 0.000000 3.012687 2.127585 4.169506 4.215941 2.759821 2.787282 1.107836 2.208967 0.000000 3.201087 2.125660 4.610147 3.766517 3.577532 2.757474 1.107474 2.206226 1.813540 0.000000 4.514955 2.623011 5.095717 5.271602 5.250282 2.101640 2.192336 1.102533 3.105748 2.540730 0.000000 4.407814 2.651613 4.744762 5.616195 4.751312 2.105726 2.193462 1.103151 2.524696 3.105304 1.781473 0.000000 5.665677 4.195258 6.575007 6.742830 5.518899 1.020175 2.900881 2.132658 2.777047 3.251405 3.006502 2.455844 0.000000 5.773224 4.193340 6.836522 6.498429 5.974603 1.019973 2.928410 2.131923 3.332042 2.780072 2.430147 3.004210 1.720840 0.000000 2.297273 2.343152 1.003464 3.436132 3.252911 5.699914 3.662310 4.317484 3.894925 4.438741 4.469490 3.982201 6.018762 6.346050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2H7NO4S</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="1.466715"
                                 y3="-0.174275"
                                 z3="0.014807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.282138"
                                 y3="0.567587"
                                 z3="0.303283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.114795"
                                 y3="1.468883"
                                 z3="-0.460282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.238974"
                                 y3="-0.622528"
                                 z3="1.344645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.392902"
                                 y3="-1.171195"
                                 z3="-1.247904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.909486"
                                 y3="-0.225551"
                                 z3="-0.057037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.408333"
                                 y3="-0.339277"
                                 z3="0.085118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.698476"
                                 y3="0.562967"
                                 z3="0.106974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.325109"
                                 y3="-0.846682"
                                 z3="-0.896164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.470946"
                                 y3="-1.092339"
                                 z3="0.894733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.733422"
                                 y3="1.105876"
                                 z3="1.065936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.62127"
                                 y3="1.311008"
                                 z3="-0.70013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.093086"
                                 y3="-0.635932"
                                 z3="-0.972808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.228996"
                                 y3="-0.781014"
                                 z3="0.736511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.296383"
                                 y3="2.022228"
                                 z3="-0.636212">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 7 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.09069999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3967887 0.7266175 0.7056442</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= 2211 NPrTT= 10919 LenC2= 2056 LenP2D= 6989.</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= 102 RedAO= T EigKep= 6.72D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 100 100 100 100 101 MxSgAt= 15 MxSgA2= 15.</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">-832.770888974570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.928746745611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157857771041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.597119910800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.331626834811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.247890095913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.349229814887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.247926665088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036569174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.599417457618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351490792530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.502127304098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097290153520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.521739943543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.980387360555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.032088495930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.510348552387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.008357514472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023730981458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.148311243404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139953728931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.306020276137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157709032734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.320198107354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014177831216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.335892840744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015694733391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337285404480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001392563736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337331005407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045600927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337337005996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337337420275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337337669691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337337674333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337337674857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337337674893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.337337674904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-833.337337675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.304211181452e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.936251761908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.885113890539e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=14774687.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51184 IEndB=       51184 NGot=   939524096 MDV=   925673282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   925673282 LenY=   925662437</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=   5253 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 939523840 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=14756172.</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= 5253 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 5.01D-15 2.08D-09 XBig12= 2.05D+03 4.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 5.01D-15 2.08D-09 XBig12= 2.58D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 5.01D-15 2.08D-09 XBig12= 2.18D+00 3.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 5.01D-15 2.08D-09 XBig12= 5.62D-03 1.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 5.01D-15 2.08D-09 XBig12= 1.76D-06 1.67D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.01D-15 2.08D-09 XBig12= 9.43D-11 1.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 5.01D-15 2.08D-09 XBig12= 1.09D-14 3.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 219 with 48 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 98.61 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">171.939 2.464 63.757 3.292 -0.729 60.148</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">523.189 -2.093 155.641 24.650 8.217 161.106</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">PT260.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 07:28:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-88.33881 -18.82417 -18.82215 -18.81119 -18.81028 -14.01550 -9.97406 -9.96068 -7.92809 -5.94774 -5.94711 -5.94528 -1.03141 -0.94453 -0.94084 -0.92439 -0.83749 -0.68708 -0.63422 -0.57850 -0.51305 -0.49702 -0.47610 -0.44265 -0.43108 -0.42497 -0.40658 -0.37349 -0.35864 -0.34726 -0.30332 -0.29848 -0.29133 -0.28263 -0.26810 -0.26182 -0.21558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="65">-0.16539 -0.10869 -0.04029 0.01504 0.02263 0.04385 0.08010 0.09864 0.09976 0.10875 0.16182 0.17212 0.17780 0.19152 0.23887 0.26346 0.27691 0.30817 0.33501 0.35592 0.41958 0.44805 0.46186 0.48036 0.50848 0.54316 0.55758 0.59452 0.60266 0.61191 0.63587 0.66534 0.70918 0.72964 0.74203 0.75275 0.79391 0.83639 0.84785 0.88100 0.90902 0.93204 0.95014 0.96660 1.00219 1.06730 1.09202 1.18260 1.26524 1.31018 1.35755 1.43261 1.68675 4.98719 4.99451 5.03526 7.07821 22.45448 22.56216 31.40413 41.34278 41.36386 41.38029 41.47695 191.27296</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O O O N C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">1.178291 -0.425547 -0.547317 -0.455452 -0.484449 -0.555338 -0.242193 -0.373597 0.229230 0.213919 0.241852 0.233190 0.295820 0.297433 0.394160</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">S O O O O N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">1.178291 -0.425547 -0.153157 -0.455452 -0.484449 0.037915 0.200955 0.101445</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">-2.38245517e+00 1.20739013e-01 -2.49864706e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71938670e+02 2.46392869e+00 6.37570174e+01 3.29165720e+00 -7.29401679e-01 6.01478051e+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">-8.3547 -0.6532 -0.0036 -0.0027 -0.0018 6.6015 38.0399 61.4400 86.5636</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">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="39">38.0084 60.7675 86.5569 125.7720 152.2375 181.1249 201.9929 266.1690 293.4153 315.4128 327.6788 386.3839 397.2287 448.1933 504.6867 565.4208 796.5573 858.8696 885.7179 954.1260 977.2662 999.5779 1093.8543 1120.7322 1157.8055 1251.2443 1320.0128 1324.1080 1344.9136 1463.6640 1480.7933 1640.8831 2976.5624 3031.2137 3048.1452 3103.2439 3457.5822 3516.9618 3651.2457</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">7.0340 1.8389 5.1312 3.0405 2.3581 4.7392 6.8976 1.8610 3.7427 1.5447 3.6054 8.8341 2.4213 1.8226 11.3322 14.9366 1.0964 11.2666 8.0713 1.1895 6.7234 6.5596 1.2352 4.6290 1.2872 1.2475 1.1843 1.1904 1.1763 1.0851 1.0819 1.0978 1.0536 1.0599 1.1097 1.1083 1.0654 1.0447 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0060 0.0040 0.0227 0.0283 0.0322 0.0916 0.1658 0.0777 0.1898 0.0905 0.2281 0.7770 0.2251 0.2157 1.7006 2.8135 0.4099 4.8966 3.7306 0.6380 3.7833 3.8615 0.8708 3.4256 1.0166 1.1507 1.2158 1.2297 1.2536 1.3696 1.3977 1.7415 5.5002 5.7377 6.0746 6.2881 7.5045 7.6134 8.6521</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.4893 4.4730 10.9834 5.8009 48.1129 20.6807 20.1079 57.8263 1.6272 28.1622 51.9141 29.1406 33.7236 514.6402 27.2787 124.9039 5.5335 129.7979 70.8935 0.5032 88.9666 86.0032 117.8122 26.3282 1.0255 0.1245 0.5418 0.6479 12.9819 23.3882 11.7575 57.7756 35.3461 41.8864 17.9779 31.3644 64.3323 78.6681 11.3223</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">16 8 8 8 8 7 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.01 -0.01 0.04 0.00 -0.09 0.33 -0.17 0.01 -0.14 0.30 0.06 -0.11 -0.19 -0.04 0.07 0.03 0.08 -0.29 0.00 -0.02 0.08 0.03 0.02 0.00 0.11 0.09 0.03 -0.13 -0.12 -0.03 -0.11 -0.11 0.06 0.18 0.12 0.11 0.17 0.18 -0.37 -0.13 0.00 -0.41 -0.24 -0.01 0.13 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.01 -0.05 -0.02 0.06 0.04 0.04 -0.05 0.04 -0.01 0.02 -0.01 0.00 0.01 -0.15 -0.02 -0.01 0.17 -0.07 0.24 -0.28 0.07 -0.18 -0.33 0.02 -0.30 0.33 -0.06 0.23 0.39 -0.07 0.33 -0.14 0.06 -0.26 -0.18 0.00 -0.01 -0.02 0.05 -0.05 -0.01 -0.03 -0.18 -0.03 -0.25 0.08 0.02 0.07 0.05 0.02 0.28 -0.03 -0.03 -0.10 0.22 0.10 -0.07 -0.11 -0.04 0.03 0.05 -0.06 -0.10 -0.12 -0.04 -0.16 -0.09 -0.03 0.17 0.15 -0.11 0.09 -0.04 -0.14 -0.22 0.14 0.16 -0.16 0.38 0.18 -0.38 0.00 0.35 0.00 0.00 0.04 -0.03 -0.02 0.06 0.04 0.00 0.06 0.13 0.01 -0.03 -0.11 0.00 0.05 -0.03 -0.03 0.15 0.00 0.03 -0.27 -0.01 0.01 -0.14 0.10 0.24 -0.37 -0.08 -0.16 -0.45 0.14 0.08 -0.18 -0.17 -0.05 -0.21 -0.14 -0.20 0.25 0.08 0.12 0.29 0.06 -0.05 -0.19 0.00 0.00 0.00 -0.05 -0.03 -0.12 0.07 0.01 0.15 0.13 0.07 -0.05 -0.02 -0.02 0.01 -0.07 0.06 -0.04 -0.05 -0.07 0.06 -0.03 -0.02 0.05 -0.13 -0.17 0.10 -0.01 0.02 0.14 -0.04 -0.06 0.07 0.04 0.00 0.08 -0.10 0.17 -0.08 -0.12 0.00 -0.10 0.15 -0.19 -0.83 -0.07 0.06 -0.02 0.05 -0.18 0.10 0.07 0.02 -0.04 -0.21 0.10 0.06 -0.11 0.08 -0.03 0.06 0.14 0.02 0.08 -0.23 -0.03 0.21 -0.09 -0.01 0.15 -0.16 -0.06 0.06 -0.28 -0.08 0.32 -0.08 -0.02 0.33 -0.09 0.00 0.01 0.08 0.05 -0.08 0.28 0.06 0.16 0.01 -0.49 0.04 0.02 0.00 -0.14 -0.06 0.25 0.31 -0.12 -0.19 0.01 0.04 0.02 0.23 0.13 -0.09 -0.20 -0.01 -0.01 -0.14 -0.01 0.05 -0.20 -0.01 -0.02 -0.07 0.09 0.00 -0.25 -0.10 -0.04 -0.23 0.01 -0.03 -0.17 -0.04 -0.04 -0.17 -0.12 0.03 -0.35 0.17 0.05 0.45 0.11 -0.08 0.02 0.04 0.01 -0.03 -0.01 -0.10 0.10 0.03 -0.02 0.05 -0.01 -0.02 -0.09 -0.01 0.06 -0.07 0.05 0.00 0.01 -0.09 0.00 0.00 -0.07 -0.01 0.00 -0.16 0.04 0.06 -0.03 0.07 0.05 -0.06 -0.01 0.05 -0.09 -0.01 -0.22 0.20 -0.03 -0.09 0.01 -0.03 0.10 0.30 0.83 -0.01 -0.01 -0.13 0.03 -0.04 0.09 0.08 0.07 0.18 -0.06 0.16 -0.07 0.01 -0.22 0.01 0.02 -0.03 -0.03 -0.03 0.05 0.01 -0.03 0.04 0.04 -0.05 0.14 -0.04 -0.06 -0.04 -0.07 -0.11 -0.03 0.07 -0.01 0.09 0.09 0.34 -0.44 0.09 -0.26 0.33 0.10 0.13 0.22 0.44 0.02 0.03 0.02 -0.02 0.03 -0.04 -0.01 0.06 -0.05 0.00 -0.12 -0.01 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.02 -0.03 -0.01 -0.03 0.05 0.00 0.04 -0.06 0.07 -0.06 -0.06 -0.04 -0.14 0.12 0.06 0.06 0.15 0.28 -0.44 0.10 -0.49 0.55 0.14 -0.05 -0.04 -0.19 0.04 0.06 -0.05 -0.01 0.00 0.12 0.03 0.21 -0.03 -0.09 -0.18 -0.06 0.05 -0.16 0.12 -0.05 0.00 0.03 0.01 0.00 0.03 -0.03 -0.01 -0.06 0.07 0.00 0.03 -0.04 -0.01 0.02 0.02 0.09 -0.11 -0.06 -0.10 -0.14 -0.39 0.43 -0.09 0.26 -0.37 -0.11 -0.02 0.01 -0.45 0.30 -0.09 -0.05 0.18 -0.05 0.01 -0.04 0.11 0.00 -0.10 0.08 0.28 -0.28 0.04 -0.16 -0.20 -0.02 -0.02 0.04 0.07 0.02 -0.17 -0.04 -0.01 0.01 0.06 0.02 0.02 0.06 0.01 -0.20 -0.04 -0.01 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               <property>
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                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.09069999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h4H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,6,3,4,5,2,1/E:(5,6)/CRV:5.1,6.1/rA:15SOOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;;s2;s6s7;s7;s7;s8;s8;s6;s6;s3;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
