<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-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="-1.1963"
                        y3="-1.3363"
                        z3="0.1917"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4292"
                        y3="-1.4964"
                        z3="-0.0033"/>
                  <atom elementType="N" id="a3" x3="1.6299" y3="1.3336" z3="0.1993"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4566"
                        y3="0.7092"
                        z3="-0.3894"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8343"
                        y3="1.2657"
                        z3="0.2054"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9404"
                        y3="0.2859"
                        z3="-0.1465"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4554"
                        y3="-0.7616"
                        z3="-0.0570"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4649"
                        y3="0.8211"
                        z3="-1.4797"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.0558"
                        y3="2.2649"
                        z3="-0.1860"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.7587"
                        y3="1.3602"
                        z3="1.2981"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8372"
                        y3="0.4423"
                        z3="0.4586"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.2046"
                        y3="0.3491"
                        z3="-1.2067"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.6139"
                        y3="2.3357"
                        z3="0.0139"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4720"
                        y3="0.9745"
                        z3="-0.2489"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.1139</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/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s4;s5;s5;s6;s6;s3;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-1121.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=000107712.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000107712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 16 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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="14">0 0 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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 2 3 3 3 4 4 4 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 7 7 4 13 14 5 7 8 6 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.8165 1.7664 1.2211 1.4536 1.0192 1.0193 1.5264 1.5079 1.0961 1.519 1.0957 1.0994 1.0931 1.0944</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="25">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">6 4 4 13 3 3 3 5 5 7 4 4 4 6 6 9 1 1 1 5 5 11 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">7 13 14 14 5 7 8 7 8 8 6 9 10 9 10 10 5 11 12 11 12 12 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">93.7998 109.6324 109.72 106.2222 111.6046 109.2896 110.6642 105.6072 110.9044 108.5946 106.8814 111.3599 111.1302 110.9929 109.62 106.8907 103.5694 111.1486 109.3182 112.1408 111.2818 109.2645 122.9367 110.4338 126.5844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 7 7 6 6 13 13 13 14 14 14 3 3 3 7 7 7 8 8 8 3 3 5 5 8 8 4 4 4 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">6 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">5 11 12 2 4 5 7 8 5 7 8 6 9 10 6 9 10 6 9 10 1 2 1 2 1 2 1 11 12 1 11 12 1 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-25.7426 -146.3448 92.96 -176.9253 0.7758 -60.9992 -177.4344 63.0233 -177.2915 66.2733 -53.2689 -163.2028 75.4192 -43.6332 -44.548 -165.926 75.0216 72.9101 -48.468 -167.5204 144.7309 -37.6719 24.5455 -157.8574 -94.4573 83.1398 44.1346 164.062 -73.203 165.7447 -74.3279 48.4071 -76.4043 43.5231 166.258</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">84</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 1830 NPrTT= 8945 LenC2= 1786 LenP2D= 6568.</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= 92 RedAO= T EigKep= 4.59D-03 NBF= 92</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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 10 out of a maximum of 84</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="36">0.00183 0.00538 0.00643 0.01608 0.02586 0.03623 0.04384 0.04826 0.05237 0.05629 0.05933 0.07200 0.07566 0.08706 0.10980 0.11248 0.14208 0.15909 0.16310 0.19732 0.20580 0.21749 0.24774 0.25583 0.29190 0.29949 0.31290 0.33787 0.33933 0.34221 0.34426 0.34728 0.37731 0.44412 0.44645 0.97615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.63031417D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00278243 0.00001084 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001366 0.00000914 0.00000914</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="74">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 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="74">3.59655 3.50696 2.35348 2.75725 1.92939 1.93694 2.92107 2.92087 2.12163 2.91628 2.08836 2.08693 2.07806 2.08328 1.59655 2.01690 1.98767 1.99115 2.00347 1.90975 1.98218 1.86037 1.87803 1.81715 1.87529 1.94669 1.88474 1.93117 1.93512 1.89072 1.84281 1.87966 1.88125 1.97289 1.96342 1.91816 2.17312 1.92929 2.18078 -0.38841 -2.50075 1.71368 3.09850 -0.04567 -1.41987 2.77315 0.75129 2.50797 0.41780 -1.60407 -2.89268 1.27121 -0.80436 -0.77531 -2.89460 1.31301 1.16536 -0.95393 -3.02951 2.64517 -0.49901 0.46915 -2.67504 -1.51350 1.62550 0.72978 2.78031 -1.31764 2.85876 -1.37389 0.81134 -1.32610 0.72443 2.90967</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="74">0.00018 0.00009 -0.00026 0.00028 0.00006 0.00010 -0.00018 0.00002 -0.00007 -0.00012 0.00000 -0.00006 -0.00001 -0.00007 -0.00004 0.00001 -0.00003 -0.00004 -0.00007 0.00001 0.00000 0.00005 0.00005 -0.00002 0.00007 0.00000 -0.00003 -0.00006 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00001 -0.00005 -0.00007 -0.00004 0.00003 0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00004 0.00000 0.00001 -0.00006 -0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="74">0.00043 -0.00026 0.00020 0.00117 0.00014 0.00037 -0.00050 0.00028 -0.00038 -0.00005 -0.00020 -0.00020 -0.00003 -0.00010 -0.00006 -0.00178 -0.00243 -0.00220 -0.00083 -0.00041 -0.00070 0.00023 0.00161 0.00027 0.00102 -0.00018 -0.00101 -0.00098 0.00045 0.00069 0.00043 -0.00043 -0.00076 -0.00007 0.00066 0.00009 0.00039 0.00058 -0.00099 0.00141 0.00149 0.00202 0.00037 0.00002 -0.00942 -0.00884 -0.00849 -0.00122 -0.00064 -0.00029 0.00330 0.00395 0.00384 0.00242 0.00307 0.00296 0.00353 0.00418 0.00407 -0.00252 -0.00288 -0.00140 -0.00176 -0.00341 -0.00376 -0.00222 -0.00252 -0.00192 -0.00238 -0.00268 -0.00208 -0.00186 -0.00216 -0.00156</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="74">0.00065 -0.00005 -0.00024 0.00078 0.00038 0.00033 -0.00024 0.00009 -0.00013 -0.00037 0.00017 -0.00004 0.00001 -0.00014 0.00026 -0.00029 -0.00005 -0.00067 -0.00039 0.00022 -0.00011 0.00044 0.00009 -0.00020 0.00024 0.00018 0.00037 0.00004 -0.00024 -0.00058 -0.00025 -0.00025 0.00036 -0.00025 0.00011 0.00027 -0.00019 -0.00038 0.00056 0.00013 0.00068 0.00031 0.00002 0.00017 -0.00160 -0.00206 -0.00189 -0.00018 -0.00065 -0.00048 -0.00015 -0.00047 -0.00010 0.00020 -0.00012 0.00025 0.00021 -0.00011 0.00026 -0.00041 -0.00026 -0.00035 -0.00019 -0.00054 -0.00039 -0.00038 -0.00097 -0.00072 0.00002 -0.00057 -0.00032 -0.00084 -0.00143 -0.00118</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="74">0.00109 -0.00031 -0.00004 0.00195 0.00052 0.00070 -0.00075 0.00037 -0.00051 -0.00041 -0.00003 -0.00024 -0.00002 -0.00024 0.00020 -0.00210 -0.00251 -0.00291 -0.00122 -0.00018 -0.00081 0.00065 0.00170 0.00006 0.00125 0.00001 -0.00064 -0.00094 0.00021 0.00011 0.00017 -0.00068 -0.00040 -0.00032 0.00077 0.00035 0.00022 0.00019 -0.00041 0.00154 0.00217 0.00233 0.00039 0.00019 -0.01101 -0.01090 -0.01037 -0.00142 -0.00130 -0.00077 0.00315 0.00348 0.00374 0.00262 0.00295 0.00321 0.00374 0.00407 0.00433 -0.00294 -0.00314 -0.00175 -0.00195 -0.00394 -0.00415 -0.00260 -0.00349 -0.00264 -0.00236 -0.00325 -0.00239 -0.00270 -0.00359 -0.00274</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="74">3.59764 3.50664 2.35344 2.75920 1.92991 1.93763 2.92032 2.92123 2.12112 2.91587 2.08832 2.08669 2.07804 2.08305 1.59675 2.01480 1.98516 1.98824 2.00225 1.90956 1.98137 1.86102 1.87973 1.81721 1.87654 1.94670 1.88410 1.93024 1.93533 1.89084 1.84298 1.87897 1.88085 1.97257 1.96419 1.91851 2.17333 1.92948 2.18036 -0.38687 -2.49858 1.71601 3.09889 -0.04548 -1.43088 2.76226 0.74092 2.50655 0.41650 -1.60484 -2.88953 1.27469 -0.80062 -0.77269 -2.89165 1.31622 1.16910 -0.94986 -3.02517 2.64224 -0.50215 0.46740 -2.67699 -1.51744 1.62136 0.72718 2.77682 -1.32028 2.85640 -1.37714 0.80895 -1.32879 0.72085 2.90693</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">0.000279 0.000066 0.009567 0.002784</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">-1.675474e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 4 4 4 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 7 7 4 13 14 5 7 8 6 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.9032 1.8558 1.2454 1.4591 1.021 1.025 1.5458 1.5457 1.1227 1.5432 1.1051 1.1044 1.0997 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">6 4 4 13 3 3 3 5 5 7 4 4 4 6 6 9 1 1 1 5 5 11 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">7 13 14 14 5 7 8 7 8 8 6 9 10 9 10 10 5 11 12 11 12 12 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">91.4753 115.5599 113.8848 114.0848 114.7903 109.4204 113.5704 106.5913 107.6029 104.115 107.4461 111.5371 107.9874 110.648 110.8745 108.3305 105.5852 107.6965 107.7877 113.0381 112.4955 109.9025 124.5103 110.5401 124.9494</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">7 7 7 6 6 13 13 13 14 14 14 3 3 3 7 7 7 8 8 8 3 3 5 5 8 8 4 4 4 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">6 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">5 11 12 2 4 5 7 8 5 7 8 6 9 10 6 9 10 6 9 10 1 2 1 2 1 2 1 11 12 1 11 12 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">-22.2542 -143.2824 98.1864 177.5308 -2.6169 -81.3523 158.89 43.0455 143.696 23.9383 -91.9062 -165.7386 72.8351 -46.0867 -44.4219 -165.8481 75.2301 66.7701 -54.6561 -173.5779 151.5572 -28.5912 26.88 -153.2684 -86.717 93.1345 41.8135 159.3003 -75.495 163.7949 -78.7182 46.4865 -75.9797 41.5071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.1963"
                                 y3="-1.3363"
                                 z3="0.1917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4292"
                                 y3="-1.4964"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="1.6299" y3="1.3336" z3="0.1993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4566"
                                 y3="0.7092"
                                 z3="-0.3894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.8343"
                                 y3="1.2657"
                                 z3="0.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9404"
                                 y3="0.2859"
                                 z3="-0.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.4554"
                                 y3="-0.7616"
                                 z3="-0.0570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.4649"
                                 y3="0.8211"
                                 z3="-1.4797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.0558"
                                 y3="2.2649"
                                 z3="-0.1860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.7587"
                                 y3="1.3602"
                                 z3="1.2981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.8372"
                                 y3="0.4423"
                                 z3="0.4586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.2046"
                                 y3="0.3491"
                                 z3="-1.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.6139"
                                 y3="2.3357"
                                 z3="0.0139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.4720"
                                 y3="0.9745"
                                 z3="-0.2489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s4;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.637595 0.000000 3.887908 2.844332 0.000000 2.693293 2.441249 1.453642 0.000000 2.627096 3.577175 2.465143 1.526402 0.000000 1.816479 3.814617 3.736883 2.446179 1.518980 0.000000 1.766421 1.221107 2.415575 1.507894 2.417049 2.616319 0.000000 3.194924 2.912119 2.106875 1.096059 2.173741 2.801665 2.128169 0.000000 3.623678 4.511760 2.868582 2.179203 1.095745 2.168068 3.385272 2.463889 0.000000 2.947325 3.826318 2.629350 2.179085 1.099381 2.153463 2.795062 3.082856 1.763322 0.000000 2.434585 4.708936 4.562525 3.411665 2.180300 1.093095 3.543506 3.847644 2.628834 2.422285 0.000000 2.410968 4.249535 4.201127 2.807069 2.170692 1.094450 3.103396 2.724618 2.455984 3.063817 1.783842 0.000000 4.627356 3.836587 1.019232 2.036540 2.678667 4.106149 3.307630 2.417655 2.678110 2.868798 4.857470 4.474079 0.000000 4.357792 2.693158 1.019298 2.037636 3.350046 4.466982 2.667873 2.359417 3.756922 3.602693 5.382508 4.814467 1.630419 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2084737 2.3060697 1.4151587</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-9.93901 -9.91965 -7.70288 -5.72482 -5.71993 -5.71351 -0.98484 -0.84404 -0.79090 -0.67659 -0.65233 -0.55876 -0.48877 -0.47052 -0.43944 -0.43524 -0.41221 -0.38601 -0.36582 -0.35673 -0.34131 -0.32430 -0.30009 -0.22823 -0.21962 -0.19620</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="61">-0.05762 0.00265 0.05581 0.06113 0.08706 0.10646 0.13010 0.13209 0.14130 0.16535 0.17165 0.20406 0.20685 0.22556 0.24162 0.26989 0.27883 0.30242 0.31386 0.33081 0.34713 0.38400 0.41343 0.43171 0.44503 0.46326 0.49830 0.52587 0.53667 0.58234 0.60277 0.61913 0.65909 0.72213 0.74208 0.78708 0.83581 0.88012 0.88883 0.93127 0.96269 0.97732 1.00147 1.04953 1.08429 1.14565 1.21812 1.27170 1.47620 1.64832 5.11659 5.13288 5.21101 7.40138 22.40852 22.51857 22.60069 22.63555 31.47872 41.52803 191.65721</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="92">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
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               <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"
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                                 y3="-1.433052"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.548863"
                                 y3="-1.403807"
                                 z3="-0.001562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.648954"
                                 y3="1.420348"
                                 z3="0.115563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.441991"
                                 y3="0.779155"
                                 z3="-0.395331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.877544"
                                 y3="1.296797"
                                 z3="0.221319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.986879"
                                 y3="0.289116"
                                 z3="-0.146807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.501681"
                                 y3="-0.737074"
                                 z3="-0.101154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.34085"
                                 y3="0.837637"
                                 z3="-1.511956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.129849"
                                 y3="2.306809"
                                 z3="-0.149473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.743703"
                                 y3="1.352138"
                                 z3="1.316135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.861714"
                                 y3="0.350788"
                                 z3="0.516603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.306121"
                                 y3="0.378679"
                                 z3="-1.198189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.87781"
                                 y3="2.323931"
                                 z3="-0.301067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.44937"
                                 y3="0.786437"
                                 z3="0.205452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s4;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.759333 0.000000 4.038774 2.828355 0.000000 2.801054 2.479021 1.459076 0.000000 2.753543 3.637361 2.531728 1.545763 0.000000 1.903212 3.922825 3.816779 2.490243 1.543231 0.000000 1.855801 1.245408 2.453094 1.545656 2.478484 2.692226 0.000000 3.176889 2.960516 2.167834 1.122720 2.167845 2.753694 2.120363 0.000000 3.747732 4.578870 2.928789 2.205642 1.105110 2.192167 3.453904 2.485515 0.000000 3.082531 3.819348 2.677842 2.159466 1.104355 2.194470 2.815048 3.072306 1.791233 0.000000 2.470595 4.774965 4.653055 3.453924 2.217895 1.099661 3.588523 3.822106 2.696115 2.475464 0.000000 2.473759 4.412490 4.295769 2.890861 2.213317 1.102425 3.214365 2.704727 2.490202 3.116183 1.802769 0.000000 4.877416 3.754190 1.020988 2.111112 2.986615 4.370364 3.362059 2.457146 3.011525 3.229869 5.198555 4.700437 0.000000 4.280930 2.377171 1.024982 2.095368 3.365870 4.477915 2.491704 2.719921 3.904909 3.427733 5.337998 4.975055 1.716720 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1058210 2.1537045 1.3326422</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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 1830 NPrTT= 8945 LenC2= 1784 LenP2D= 6494.</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= 92 RedAO= T EigKep= 4.99D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14.</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">-683.992947232685</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.810219045884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.182728186802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.132182666973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321963621089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.184227943068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052045276095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.201732744258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017504801190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202307196262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000574452003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202336726728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029530467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202349096766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012370037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202349606933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000510167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471888999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122282066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471899460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471817703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471956805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471957484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471957555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471957558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.202471957554</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">-684.202471958</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.824295008718e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.369925893495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.256075981425e+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=10113197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45074 IEndB=       45074 NGot=   402653184 MDV=   393455330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   393455330 LenY=   393446425</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=   4278 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">-8.09287242e-01 1.69739452e+00 -8.26161464e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">16 8 7 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029086819 -0.042068371 0.010948053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036858010 -0.020591018 0.001797032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011312008 0.008530859 0.000831318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000802999 0.011601286 0.014275114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002184951 0.015360864 -0.003027764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011485753 0.015700489 -0.005269106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003836720 0.009467976 -0.008865101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007837323 -0.002882140 -0.014986902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972371 0.006364510 -0.002920111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005912414 -0.002034732 0.003042208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003441024 -0.001922929 0.002672290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031007 -0.000132593 -0.005223303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634856 0.011874152 0.003720306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011231390 -0.009268353 0.003005967</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042068371</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012662504</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216744010065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216835540679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091530614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216830225603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005315076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216837780386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007554784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216838391162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819184034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019207127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819218713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819163074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819251327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819258242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819258294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819258291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216819258290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-684.216819258</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.817940619172e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.350345569390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.162582858774e+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=10113197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45074 IEndB=       45074 NGot=   402653184 MDV=   393455330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   393455330 LenY=   393446425</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=   4278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="92">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="92">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="92">-88.102290 -18.779277 -13.984052 -10.013855 -9.960922 -9.944846 -9.919365 -7.703517 -5.725587 -5.721647 -5.714242 -0.978794 -0.824014 -0.765719 -0.665732 -0.642104 -0.549419 -0.490687 -0.465087 -0.435175 -0.423570 -0.409167 -0.377577 -0.361427 -0.355195 -0.346468 -0.320200 -0.300874 -0.228045 -0.225161 -0.189357 -0.069768 -0.018206 0.024814 0.062557 0.084958 0.103289 0.120545 0.138975 0.143219 0.159453 0.171807 0.199771 0.201904 0.222186 0.240695 0.269990 0.275052 0.296704 0.314620 0.331455 0.340420 0.377077 0.403817 0.418167 0.443339 0.455207 0.492910 0.514022 0.530485 0.579636 0.598008 0.612984 0.652625 0.697538 0.740280 0.779840 0.820460 0.858037 0.890016 0.936579 0.962537 0.984256 1.003734 1.033025 1.078183 1.145171 1.219119 1.249485 1.423491 1.632962 5.113252 5.128245 5.188758 7.378214 22.393271 22.506352 22.589013 22.622693 31.477556 41.511216 191.622970</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="92">121.096022 29.116835 22.049229 15.955895 15.959251 15.957483 15.957133 18.392355 17.454615 17.459857 17.471031 2.665135 1.755536 1.696891 2.000299 1.625162 1.481372 1.474213 1.456296 1.657472 1.324022 1.145057 1.776305 1.760277 1.583262 1.544740 1.327701 1.837042 2.212304 2.050583 1.653654 2.125484 1.969967 2.493221 1.365393 1.170766 1.159256 1.288794 1.290837 1.443113 1.146306 1.273903 1.660214 1.331622 1.881295 1.460544 1.542619 1.358294 1.582159 1.514139 1.382417 1.824972 1.954846 2.222852 2.287365 2.005044 2.054655 2.540660 3.108242 2.383394 2.423974 2.482046 2.467069 2.160486 2.451717 2.545502 2.532257 2.640235 2.800949 3.059197 3.086154 3.113037 2.881734 2.735089 2.939272 2.625677 2.767557 2.733731 2.883532 3.329090 5.082041 13.843544 13.885897 13.875494 29.734303 57.412522 57.406296 57.396059 57.375364 80.072529 105.845185 495.180294</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.817940619172D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="92">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="92">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="92">0.74110 1.22727 0.97859 1.00753 1.08855 0.84258 1.79109 1.79543 1.80785 0.21171 0.21135 0.20962 0.60716 0.66157 0.81639 0.37323 0.52995 0.87592 1.13256 0.85912 0.98081 0.85768 1.11589 1.23742 1.01271 0.25093 0.35662 0.35899 1.15922 0.83127 0.82354 0.77731 0.93536 0.96181 1.20373 0.21176 0.19378 0.52532 1.17436 0.81418 0.73339 0.53998 0.84263 0.83716 0.91165 0.01908 0.04867 0.14905 1.17432 0.81423 0.72853 0.59765 0.83922 0.88913 0.92946 0.04905 0.16189 0.19716 1.17435 0.81424 0.71914 0.78020 0.90960 0.77283 0.95199 0.16320 0.10878 0.29398 1.17474 0.81386 0.79124 0.50889 0.85199 0.89307 0.68923 0.08052 0.12161 0.21794 0.50696 0.26156 0.51196 0.25846 0.50781 0.23816 0.51017 0.21421 0.51068 0.22038 0.50151 0.22412 0.49087 0.19827</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.223127 -0.162727 -0.623107 -0.070162 -0.380630 -0.688311 -0.143078 0.231487 0.229576 0.254025 0.275617 0.268940 0.274376 0.310868</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">-6.86052165e-01 1.44547148e+00 -6.11934372e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7438 3.6740 -1.5554</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3541</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-46.5419 -51.8548 -49.6092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9654 -1.4776 -2.4757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7934 -2.5195 -0.2739 1.9654 -1.4776 -2.4757</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.5199 30.6230 1.6876 11.0020 19.3063 0.3257 7.6479 5.0501 -4.0097 -3.5639</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-536.1142 -471.4163 -83.3754 -21.6866 -0.8121 -28.5640 -11.1962 2.2656 1.0875 -182.8553 -113.3550 -100.3286 -4.8027 -7.5582 -20.6871</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-684.2168193</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.159E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.533E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0768065,-1.873186,-0.2036205,1.4611972,-1.0985739,-1.8406377</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H7N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6860522 1.4454715 -0.6119344</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="-1.20911002"
                        y3="-1.43305248"
                        z3="0.07996716">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027826 -0.000194906 0.000008658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000224638 0.000126705 -0.000058033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003516 0.000210256 0.000310967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000481899 -0.000090562 -0.000150475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000163785 -0.000201930 0.000047354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000105923 0.000413352 -0.000138422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000357875 -0.000125128 0.000032346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000094928 -0.000003450 0.000060314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027475 -0.000017453 -0.000032940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000068 0.000017648 -0.000059185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000047652 -0.000036927 0.000039744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018328 -0.000039488 0.000058179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000092663 0.000003363 -0.000078608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000096113 -0.000061481 -0.000039900</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.54886288"
                        y3="-1.40380748"
                        z3="-0.00156217"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.64895441"
                        y3="1.42034781"
                        z3="0.11556257"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4419908"
                        y3="0.7791546"
                        z3="-0.39533083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.87754427"
                        y3="1.29679748"
                        z3="0.2213187"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.98687867"
                        y3="0.289116"
                        z3="-0.14680669"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50168126"
                        y3="-0.73707396"
                        z3="-0.10115443"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.34085024"
                        y3="0.83763675"
                        z3="-1.51195571"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.12984883"
                        y3="2.30680945"
                        z3="-0.14947335"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.74370317"
                        y3="1.3521375"
                        z3="1.31613509"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8617144"
                        y3="0.35078778"
                        z3="0.51660329"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.30612055"
                        y3="0.37867874"
                        z3="-1.19818893"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.87781003"
                        y3="2.32393055"
                        z3="-0.30106698"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.44937028"
                        y3="0.78643727"
                        z3="0.20545229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.1139</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s4;s5;s5;s6;s6;s3;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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107712</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-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">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H7NOS)]</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="-1.20911"
                        y3="-1.43305"
                        z3="0.07997"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.54886"
                        y3="-1.40381"
                        z3="-0.00156"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.64895"
                        y3="1.42035"
                        z3="0.11556"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.44199"
                        y3="0.77916"
                        z3="-0.39533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.87754"
                        y3="1.2968"
                        z3="0.22132"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.98688"
                        y3="0.28912"
                        z3="-0.14681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50168"
                        y3="-0.73707"
                        z3="-0.10115"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.34085"
                        y3="0.83764"
                        z3="-1.51196"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.12985"
                        y3="2.30681"
                        z3="-0.14947"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.7437"
                        y3="1.35214"
                        z3="1.31614"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.86171"
                        y3="0.35079"
                        z3="0.5166"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.30612"
                        y3="0.37868"
                        z3="-1.19819"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.87781"
                        y3="2.32393"
                        z3="-0.30107"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.44937"
                        y3="0.78644"
                        z3="0.20545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.1139</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/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s4;s5;s5;s6;s6;s3;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-2531.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=000107712-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000107712</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 16 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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="14">0 0 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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">0.000496 0.000153 0.008337 0.003873</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.852042e-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">368.0764255534</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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="-1.20911"
                                 y3="-1.433052"
                                 z3="0.079967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.548863"
                                 y3="-1.403807"
                                 z3="-0.001562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.648954"
                                 y3="1.420348"
                                 z3="0.115563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.441991"
                                 y3="0.779155"
                                 z3="-0.395331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.877544"
                                 y3="1.296797"
                                 z3="0.221319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.986879"
                                 y3="0.289116"
                                 z3="-0.146807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.501681"
                                 y3="-0.737074"
                                 z3="-0.101154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.34085"
                                 y3="0.837637"
                                 z3="-1.511956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.129849"
                                 y3="2.306809"
                                 z3="-0.149473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.743703"
                                 y3="1.352138"
                                 z3="1.316135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.861714"
                                 y3="0.350788"
                                 z3="0.516603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.306121"
                                 y3="0.378679"
                                 z3="-1.198189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.87781"
                                 y3="2.323931"
                                 z3="-0.301067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.44937"
                                 y3="0.786437"
                                 z3="0.205452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s4;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.759333 0.000000 4.038773 2.828354 0.000000 2.801054 2.479021 1.459075 0.000000 2.753542 3.637360 2.531727 1.545763 0.000000 1.903211 3.922825 3.816779 2.490243 1.543231 0.000000 1.855801 1.245408 2.453094 1.545656 2.478484 2.692226 0.000000 3.176889 2.960516 2.167834 1.122720 2.167845 2.753694 2.120364 0.000000 3.747731 4.578870 2.928789 2.205641 1.105110 2.192166 3.453903 2.485514 0.000000 3.082531 3.819348 2.677841 2.159467 1.104354 2.194471 2.815048 3.072306 1.791232 0.000000 2.470594 4.774965 4.653055 3.453924 2.217895 1.099660 3.588522 3.822105 2.696114 2.475464 0.000000 2.473759 4.412491 4.295770 2.890862 2.213318 1.102425 3.214365 2.704727 2.490202 3.116183 1.802768 0.000000 4.877416 3.754190 1.020989 2.111112 2.986615 4.370365 3.362060 2.457146 3.011526 3.229869 5.198554 4.700437 0.000000 4.280929 2.377170 1.024982 2.095367 3.365869 4.477915 2.491703 2.719921 3.904909 3.427732 5.337998 4.975055 1.716721 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H7NOS</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="-1.561685"
                                 y3="0.684616"
                                 z3="-0.075628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.890508"
                                 y3="1.948676"
                                 z3="-0.022554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.298212"
                                 y3="-0.499359"
                                 z3="-0.180932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.939669"
                                 y3="-0.501501"
                                 z3="0.351288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.006081"
                                 y3="-1.571573"
                                 z3="-0.259237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.439858"
                                 y3="-1.203036"
                                 z3="0.134468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.278551"
                                 y3="0.868673"
                                 z3="0.078161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.895122"
                                 y3="-0.609267"
                                 z3="1.467936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.261384"
                                 y3="-2.58512"
                                 z3="0.099666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.133111"
                                 y3="-1.549266"
                                 z3="-1.356034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.194488"
                                 y3="-1.661699"
                                 z3="-0.520829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.663624"
                                 y3="-1.439815"
                                 z3="1.187657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.929652"
                                 y3="-1.19406"
                                 z3="0.22043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.707606"
                                 y3="0.436093"
                                 z3="-0.269905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:4.3,6.1/rA:14SO1NCCCC3HHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s4;s5;s5;s6;s6;s3;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1058217 2.1537046 1.3326424</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= 1830 NPrTT= 8945 LenC2= 1784 LenP2D= 6494.</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= 92 RedAO= T EigKep= 4.99D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14.</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">-684.015962312170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.763183279508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.252779032662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.139020482469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375837202961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.200668867163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061648384695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.215392558425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014723691262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216656642944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001264084518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216742475834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085832890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216771712007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029236173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216772680722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000968715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818476192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045795470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818334259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818510606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818577100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818589035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818589203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818589213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818589220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.216818589215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-684.216818589</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.817939676414e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.350345335676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.162581238923e+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=10113349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45226 IEndB=       45226 NGot=   402653184 MDV=   393455178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   393455178 LenY=   393446273</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=   4278 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 402652948 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=10098598.</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= 4278 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 4.20D-15 2.22D-09 XBig12= 1.54D+02 6.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 9.13D+01 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 4.30D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 3.55D-04 3.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 3.58D-08 3.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 2.55D-12 3.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.20D-15 2.22D-09 XBig12= 7.32D-16 4.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 200 with 45 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 66.29 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">82.403 5.335 73.467 0.309 -2.591 43.006</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">163.217 24.477 139.987 1.537 -8.528 69.244</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">PT201.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 05:17:41 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-88.10230 -18.77928 -13.98406 -10.01385 -9.96092 -9.94485 -9.91936 -7.70353 -5.72560 -5.72166 -5.71425 -0.97880 -0.82402 -0.76572 -0.66573 -0.64210 -0.54942 -0.49069 -0.46509 -0.43518 -0.42357 -0.40917 -0.37758 -0.36143 -0.35520 -0.34647 -0.32020 -0.30087 -0.22805 -0.22517 -0.18937</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="61">-0.06977 -0.01820 0.02482 0.06255 0.08496 0.10328 0.12054 0.13898 0.14322 0.15945 0.17180 0.19977 0.20190 0.22219 0.24069 0.26999 0.27504 0.29669 0.31461 0.33144 0.34042 0.37706 0.40382 0.41816 0.44332 0.45520 0.49289 0.51402 0.53046 0.57961 0.59798 0.61297 0.65262 0.69751 0.74026 0.77986 0.82043 0.85802 0.89000 0.93658 0.96253 0.98425 1.00373 1.03302 1.07819 1.14517 1.21912 1.24948 1.42350 1.63298 5.11328 5.12825 5.18875 7.37820 22.39327 22.50635 22.58901 22.62269 31.47755 41.51121 191.62296</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O N C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.223140 -0.162738 -0.623091 -0.070164 -0.380728 -0.688322 -0.143081 0.231476 0.229588 0.254055 0.275634 0.268952 0.274383 0.310895</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">S O N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.223140 -0.162738 -0.037813 0.161312 0.102915 -0.143736 -0.143081</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.94995219e-02 -1.60322146e+00 5.98211723e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.24027321e+01 5.33452722e+00 7.34670824e+01 3.08794559e-01 -2.59110625e+00 4.30057481e+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">-20.4346 -12.9153 -0.0037 -0.0017 -0.0014 4.8601 102.4837 189.3126 197.3715</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">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="36">102.4817 189.3065 197.3636 277.5814 369.4557 395.8773 437.7480 499.2214 562.9797 596.3373 631.6949 698.2696 841.3257 892.2494 963.2297 1000.3750 1035.8980 1106.7051 1128.5266 1158.9698 1193.0662 1269.8230 1284.9098 1315.7743 1339.1258 1453.0498 1460.2457 1614.3881 1661.5253 2832.3251 3014.1049 3040.3252 3083.9758 3125.7731 3475.5220 3614.7862</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">5.4550 1.3913 1.4404 4.2274 3.0556 10.3668 7.3936 4.3392 1.4699 3.3126 4.1842 3.7811 1.5104 3.3112 2.5475 1.7498 1.9480 1.1876 1.6391 1.3175 1.9874 1.2270 1.2831 1.6008 1.6035 1.0829 1.0937 1.5521 2.8724 1.0786 1.0599 1.0608 1.1031 1.1075 1.0463 1.0978</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0338 0.0294 0.0331 0.1919 0.2457 0.9572 0.8347 0.6372 0.2745 0.6941 0.9837 1.0862 0.6299 1.5531 1.3926 1.0317 1.2316 0.8570 1.2299 1.0426 1.6668 1.1657 1.2481 1.6329 1.6942 1.3471 1.3741 2.3834 4.6720 5.0981 5.6734 5.7771 6.1816 6.3753 7.4467 8.4515</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.8911 18.8808 13.1725 7.6009 5.5655 9.8791 3.6356 1.8850 216.2489 51.9877 4.7164 15.1708 10.9844 86.0670 51.2615 3.1238 10.9173 3.5530 2.5392 1.1503 1.4870 9.4837 1.3535 0.5554 18.0794 12.5724 6.0196 256.6492 122.3905 60.5613 22.1529 23.3708 17.0399 13.9717 6.6444 13.0554</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">16 8 7 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">-0.03 0.02 0.20 0.02 -0.04 -0.30 0.06 -0.01 0.27 -0.03 0.00 0.00 0.01 0.05 -0.18 0.00 -0.03 -0.15 0.00 -0.01 -0.07 -0.23 -0.05 -0.01 0.04 0.01 -0.31 0.04 0.20 -0.18 0.01 0.09 -0.26 -0.02 -0.24 -0.20 0.06 0.15 0.53 -0.01 0.00 0.06 0.00 0.00 -0.04 0.00 -0.02 0.04 0.03 0.00 0.04 0.00 -0.03 -0.05 -0.04 0.01 -0.09 0.01 0.01 0.11 -0.01 -0.01 0.02 -0.02 -0.10 -0.06 0.00 -0.02 -0.20 -0.16 0.11 -0.10 -0.10 -0.04 0.28 0.20 0.11 0.17 0.19 0.41 0.49 -0.20 0.05 -0.47 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.06 0.02 0.00 0.03 0.00 -0.05 0.10 -0.05 -0.01 -0.12 -0.01 -0.01 0.03 0.13 0.03 0.03 -0.05 -0.01 0.25 0.13 -0.19 0.11 0.05 0.08 -0.30 -0.26 -0.09 -0.18 0.18 0.39 0.28 -0.23 0.07 -0.54 -0.01 -0.02 0.02 -0.16 0.22 0.07 0.08 -0.34 0.01 0.04 0.08 -0.08 0.03 0.04 0.02 0.02 -0.01 -0.03 0.03 0.10 -0.08 0.00 0.21 -0.07 0.09 0.08 0.09 0.05 -0.05 0.02 0.06 -0.02 -0.07 -0.01 -0.05 -0.04 -0.08 -0.24 0.44 0.27 -0.46 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                     </module>
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               <property dictRef="cc:thermochemistry">
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">117.02484</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.9996 0.02843 0.0012 -0.02843 0.99959 -0.00231 -0.00127 0.00227 1.0</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.14906 0.10336 0.06396</array>
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                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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      </module>
   </module>
</module>
