<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113081</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="4.0797" y3="0.6641" z3="0.3867"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.8053"
                        y3="-1.7708"
                        z3="0.3504"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.3107"
                        y3="-3.1718"
                        z3="-0.6721"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.3559"
                        y3="0.7773"
                        z3="-0.6227"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.2279"
                        y3="-0.5333"
                        z3="1.1939"/>
                  <atom elementType="O" id="a6" x3="3.8473" y3="1.9631" z3="0.9916"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.8749"
                        y3="-0.5037"
                        z3="-0.6285"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4017"
                        y3="-0.1866"
                        z3="-1.2352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5010"
                        y3="0.0455"
                        z3="-0.2023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7881"
                        y3="0.4699"
                        z3="-0.2918"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8422"
                        y3="0.3784"
                        z3="-0.8391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2502"
                        y3="-1.7348"
                        z3="-0.3591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9445"
                        y3="-0.0509"
                        z3="0.2755"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6337"
                        y3="1.8517"
                        z3="-0.4727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9919"
                        y3="0.7863"
                        z3="0.6844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6760"
                        y3="2.6904"
                        z3="-0.0664"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.8357"
                        y3="2.1650"
                        z3="0.5027"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1449"
                        y3="-3.8398"
                        z3="1.0049"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.3002"
                        y3="0.6932"
                        z3="-1.8809"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7017"
                        y3="-0.9787"
                        z3="-1.9312"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6024"
                        y3="-0.8423"
                        z3="0.4328"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2019"
                        y3="0.8585"
                        z3="0.4708"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7728"
                        y3="1.2783"
                        z3="-1.4581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.1806"
                        y3="-0.4568"
                        z3="-1.4610"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7421"
                        y3="2.2966"
                        z3="-0.9016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.8974"
                        y3="0.3853"
                        z3="1.1282"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.5794"
                        y3="3.7655"
                        z3="-0.1937"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6325"
                        y3="2.8369"
                        z3="0.8116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.6448"
                        y3="-0.0691"
                        z3="-1.0382"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1103"
                        y3="-4.1840"
                        z3="1.3845"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2654"
                        y3="-3.0839"
                        z3="1.6804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.5392"
                        y3="-4.6925"
                        z3="0.9825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 1 O 3 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.31759999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6,13H,4,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32SSSOO1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s4;s18;s18;s18;/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-9607.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=000113081.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000113081</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 5 6 11 12 13 12 18 29 8 10 12 9 19 20 11 21 22 13 14 23 24 15 16 25 17 26 17 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.6311 1.4517 1.4517 1.7651 1.7097 1.7271 1.7452 1.8127 0.9862 1.4486 1.3767 1.3149 1.5262 1.096 1.0963 1.5216 1.0963 1.097 1.3894 1.4021 1.0944 1.0949 1.4018 1.3982 1.0848 1.3994 1.0852 1.3946 1.0869 1.0871 1.093 1.0936 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 4 5 5 6 12 12 1 8 8 10 7 7 7 9 9 19 8 8 8 11 11 21 7 7 13 1 1 1 9 9 23 2 2 3 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 6 11 6 11 11 13 18 29 10 12 12 9 19 20 19 20 20 11 21 22 21 22 22 13 14 14 9 23 24 23 24 24 3 7 7 10 15 15 16 25 25 17 26 26 17 27 27 16 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">108.7529 108.7254 97.4705 121.5167 108.9185 108.7826 91.9681 100.7631 115.4928 122.1553 122.8398 115.0049 112.6201 109.9286 110.4201 110.0807 110.026 103.3742 112.64 109.6057 109.3642 109.7616 109.5707 105.6597 112.7607 126.3252 120.9141 111.2693 107.7068 107.5316 111.1439 110.0751 108.9996 123.145 111.3673 125.4877 108.899 129.9619 121.1391 118.1368 123.0715 118.7883 117.8476 121.469 120.6833 120.8315 119.541 119.6273 121.1308 119.356 119.5132 110.8895 110.5501 109.0046 109.544 108.3095 108.478</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 6 11 4 4 4 5 5 5 6 6 6 13 13 12 12 18 18 12 12 12 10 10 10 12 12 12 8 8 12 12 8 8 10 10 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 7 7 14 14 7 7 13 13 2 2 10 10 10 10 25 25 13 13 26 26 14 14 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">4 4 4 11 11 11 11 11 11 11 11 11 12 12 13 13 12 12 18 18 18 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">29 29 29 9 23 24 9 23 24 9 23 24 3 7 10 15 2 7 30 31 32 9 19 20 9 19 20 13 14 13 14 2 3 2 3 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 2 15 2 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">41.3177 175.5839 -71.6275 172.8085 -65.145 52.1942 59.9972 -177.9563 -60.617 -74.4492 47.5974 164.9366 -179.9454 0.0007 0.0008 -179.9889 -60.0559 120.0058 67.9157 -53.7845 -172.9352 90.0017 -33.1403 -146.5636 -90.0541 146.8039 33.3806 179.9511 -0.0628 0.0028 179.9889 -179.95 -0.0055 -0.0021 179.9424 179.9909 57.4809 -57.917 -56.952 -179.462 65.1401 56.3372 -66.1727 178.4294 179.1163 59.0843 -61.7783 -58.4615 -178.4935 60.644 57.1407 -62.8913 176.2462 -0.0021 179.9887 -179.989 0.0018 -179.9936 -0.6701 -0.0086 179.315 179.9966 -0.004 0.008 -179.9927 0.0056 179.8482 -179.3476 0.4951 -0.011 -179.9647 179.9897 0.036 0.0043 179.9579 -179.8383 0.1154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 53718 LenC2= 9416 LenP2D= 28868.</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= 232 RedAO= T EigKep= 6.55D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 18 out of a maximum of 177</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="90">0.00099 0.00252 0.00398 0.00428 0.00886 0.00892 0.01052 0.01653 0.01941 0.01976 0.02073 0.02078 0.02087 0.02088 0.02124 0.02128 0.02140 0.02310 0.03099 0.03772 0.04194 0.04409 0.04575 0.04971 0.05395 0.07820 0.08025 0.08510 0.09449 0.09499 0.09948 0.10751 0.11050 0.11979 0.12763 0.12989 0.14752 0.15480 0.15907 0.15997 0.16000 0.16016 0.16040 0.16455 0.16721 0.20804 0.21226 0.21807 0.22012 0.22205 0.22650 0.23983 0.24606 0.24894 0.25031 0.25214 0.25370 0.25706 0.26637 0.28575 0.29639 0.30209 0.30651 0.33240 0.33743 0.34068 0.34088 0.34208 0.34248 0.34336 0.34352 0.34472 0.34828 0.35022 0.35165 0.35261 0.35401 0.35666 0.39363 0.41526 0.41716 0.45504 0.45573 0.46051 0.47520 0.48600 0.50306 0.61411 0.70640 0.92387</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.68056154D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156602 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">3.48772 3.05110 3.05904 3.64779 3.37664 3.44912 3.35266 3.57367 1.89105 2.82312 2.69801 2.57067 2.92631 2.08542 2.08625 2.89573 2.08837 2.09156 2.68122 2.66888 2.08140 2.07904 2.65426 2.66241 2.06611 2.66975 2.06621 2.68338 2.06692 2.06687 2.07773 2.07800 2.07853 1.93836 1.93906 1.60925 2.09778 1.93567 1.88088 1.55738 1.77273 1.91095 2.12760 2.15177 2.00295 1.93702 1.87384 1.88832 1.94384 1.94582 1.87184 1.92916 1.91912 1.91099 1.92397 1.90250 1.87726 1.95988 2.22083 2.10247 1.87574 1.79207 1.81308 1.99478 2.01839 1.94350 2.17548 1.97191 2.13576 1.93240 2.21962 2.13116 2.05546 2.12998 2.09771 2.04672 2.12714 2.10933 2.11842 2.07956 2.08520 2.11213 2.08221 2.08884 1.91845 1.91693 1.81881 1.96205 1.92237 1.91994 -1.02608 1.35755 -3.00563 -2.79526 -0.68592 1.34054 1.50600 -2.66785 -0.64139 -0.82314 1.28619 -2.97053 3.12119 -0.01143 -0.00144 -3.13883 0.05974 -3.09162 1.07548 -1.09198 3.13512 1.43751 -0.69059 -2.70563 -1.65728 2.49781 0.48276 -3.12147 0.02378 -0.02296 3.12229 3.11968 -0.01318 0.02184 -3.11102 -3.11061 1.04442 -1.01454 -1.02389 3.13114 1.07218 1.06619 -1.06196 -3.12092 2.89792 0.92158 -1.36985 -1.25997 3.04688 0.75545 0.79676 -1.17957 2.81218 0.01335 -3.13219 -3.13161 0.00602 3.13282 -0.01839 -0.00485 3.12712 3.13413 -0.00516 -0.00283 3.14107 0.00084 3.13734 -3.13132 0.00518 -0.00127 -3.13882 3.13805 0.00050 0.00227 3.13980 -3.13422 0.00332</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">0.00005 0.00011 0.00009 0.00004 -0.00001 0.00003 -0.00002 0.00013 0.00000 0.00003 -0.00001 -0.00006 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00009 -0.00001 0.00016 -0.00010 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00008 -0.00004 0.00005 0.00005 -0.00009 0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00015 0.00005 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00004 0.00004 0.00010 -0.00001 -0.00014 -0.00013 -0.00028 -0.00042 -0.00046 -0.00048 -0.00040 -0.00044 -0.00047 -0.00043 -0.00047 -0.00049 0.00000 0.00006 -0.00007 -0.00002 -0.00021 -0.00027 -0.00003 -0.00001 0.00003 -0.00020 -0.00020 -0.00014 -0.00013 -0.00013 -0.00006 0.00005 0.00006 -0.00002 -0.00001 -0.00011 -0.00005 -0.00004 0.00002 0.00035 0.00027 0.00028 0.00033 0.00026 0.00026 0.00035 0.00027 0.00028 -0.00122 -0.00107 -0.00112 -0.00111 -0.00096 -0.00102 -0.00112 -0.00097 -0.00102 0.00007 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 -0.00005 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00009 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00000 0.00005 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00008 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00008 0.00006 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00016 0.00017 0.00013 -0.00028 -0.00029 -0.00034 -0.00026 -0.00027 -0.00032 -0.00026 -0.00027 -0.00032 -0.00003 -0.00008 0.00007 0.00000 0.00010 0.00015 -0.00001 0.00000 0.00000 -0.00020 -0.00013 -0.00014 -0.00012 -0.00005 -0.00006 0.00006 0.00010 -0.00001 0.00003 -0.00001 -0.00005 0.00007 0.00002 0.00026 0.00019 0.00023 0.00022 0.00015 0.00019 0.00015 0.00008 0.00012 -0.00070 -0.00066 -0.00064 -0.00066 -0.00062 -0.00061 -0.00061 -0.00057 -0.00056 -0.00005 0.00002 -0.00009 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00010 0.00004 0.00003 -0.00003 0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00003 -0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00014 0.00010 0.00009 -0.00001 -0.00002 -0.00002 0.00000 0.00011 0.00000 0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00007 0.00001 0.00018 -0.00016 0.00001 0.00001 -0.00009 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00004 -0.00006 0.00008 -0.00006 0.00005 0.00006 -0.00016 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00007 -0.00020 0.00006 0.00002 0.00005 -0.00002 -0.00006 -0.00002 0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00002 0.00008 -0.00002 0.00001 0.00004 -0.00015 -0.00070 -0.00075 -0.00082 -0.00066 -0.00071 -0.00079 -0.00069 -0.00074 -0.00082 -0.00003 -0.00001 0.00000 -0.00002 -0.00011 -0.00012 -0.00004 -0.00002 0.00002 -0.00040 -0.00033 -0.00028 -0.00025 -0.00018 -0.00013 0.00010 0.00016 -0.00003 0.00002 -0.00011 -0.00010 0.00003 0.00005 0.00061 0.00046 0.00050 0.00056 0.00041 0.00046 0.00050 0.00035 0.00040 -0.00192 -0.00173 -0.00177 -0.00178 -0.00158 -0.00162 -0.00173 -0.00154 -0.00158 0.00002 0.00004 -0.00003 -0.00002 -0.00005 -0.00003 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">3.48785 3.05120 3.05913 3.64778 3.37662 3.44911 3.35266 3.57378 1.89106 2.82313 2.69798 2.57065 2.92625 2.08543 2.08625 2.89575 2.08836 2.09160 2.68124 2.66888 2.08140 2.07903 2.65426 2.66241 2.06611 2.66975 2.06621 2.68338 2.06692 2.06687 2.07772 2.07801 2.07853 1.93832 1.93911 1.60919 2.09779 1.93585 1.88072 1.55740 1.77274 1.91086 2.12754 2.15181 2.00298 1.93702 1.87384 1.88837 1.94379 1.94590 1.87178 1.92921 1.91918 1.91082 1.92403 1.90247 1.87727 1.95987 2.22083 2.10247 1.87581 1.79187 1.81314 1.99480 2.01844 1.94348 2.17542 1.97190 2.13583 1.93238 2.21963 2.13117 2.05545 2.13002 2.09768 2.04670 2.12715 2.10933 2.11843 2.07954 2.08521 2.11213 2.08220 2.08884 1.91840 1.91691 1.81879 1.96208 1.92245 1.91992 -1.02607 1.35759 -3.00578 -2.79595 -0.68667 1.33971 1.50534 -2.66856 -0.64218 -0.82384 1.28545 -2.97135 3.12116 -0.01145 -0.00145 -3.13885 0.05964 -3.09175 1.07544 -1.09199 3.13515 1.43711 -0.69092 -2.70591 -1.65753 2.49763 0.48264 -3.12136 0.02394 -0.02299 3.12231 3.11957 -0.01328 0.02187 -3.11097 -3.11000 1.04488 -1.01403 -1.02333 3.13155 1.07264 1.06669 -1.06161 -3.12053 2.89599 0.91985 -1.37162 -1.26174 3.04530 0.75383 0.79502 -1.18112 2.81060 0.01337 -3.13216 -3.13164 0.00601 3.13277 -0.01843 -0.00484 3.12715 3.13415 -0.00518 -0.00282 3.14104 0.00085 3.13734 -3.13133 0.00516 -0.00126 -3.13883 3.13809 0.00052 0.00226 3.13981 -3.13422 0.00333</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">0.000067 0.000007 0.008970 0.001566</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.160039e-08</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 5 6 11 12 13 12 18 29 8 10 12 9 19 20 11 21 22 13 14 23 24 15 16 25 17 26 17 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8456 1.6146 1.6188 1.9303 1.7868 1.8252 1.7742 1.8911 1.0007 1.4939 1.4277 1.3603 1.5485 1.1036 1.104 1.5324 1.1051 1.1068 1.4188 1.4123 1.1014 1.1002 1.4046 1.4089 1.0933 1.4128 1.0934 1.42 1.0938 1.0937 1.0995 1.0996 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 4 5 5 6 12 12 1 8 8 10 7 7 7 9 9 19 8 8 8 11 11 21 7 7 13 1 1 1 9 9 23 2 2 3 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 6 11 6 11 11 13 18 29 10 12 12 9 19 20 19 20 20 11 21 22 21 22 22 13 14 14 9 23 24 23 24 24 3 7 7 10 15 15 16 25 25 17 26 26 17 27 27 16 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.06 111.0999 92.2034 120.1938 110.9055 107.7665 89.2313 101.5702 109.4895 121.9028 123.2874 114.7608 110.9832 107.3634 108.193 111.374 111.4871 107.2483 110.533 109.9576 109.4914 110.2353 109.005 107.5589 112.2927 127.2441 120.4629 107.4718 102.6782 103.8816 114.2927 115.6455 111.3542 124.6457 112.9824 122.3699 110.7183 127.1749 122.1064 117.769 122.0389 120.1898 117.2682 121.8763 120.8554 121.3764 119.1499 119.4731 121.0164 119.3017 119.6816 109.9191 109.832 104.2102 112.4174 110.1434 110.0043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">5 6 11 4 4 4 5 5 5 6 6 6 13 13 12 12 18 18 12 12 12 10 10 10 12 12 12 8 8 12 12 8 8 10 10 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 7 7 14 14 7 7 13 13 2 2 10 10 10 10 25 25 13 13 26 26 14 14 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">4 4 4 11 11 11 11 11 11 11 11 11 12 12 13 13 12 12 18 18 18 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">29 29 29 9 23 24 9 23 24 9 23 24 3 7 10 15 2 7 30 31 32 9 19 20 9 19 20 13 14 13 14 2 3 2 3 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 2 15 2 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-58.79 77.7819 -172.2099 -160.1565 -39.3004 76.8071 86.2873 -152.8566 -36.7492 -47.1626 73.6935 -170.1991 178.8312 -0.655 -0.0827 -179.8419 3.4231 -177.1369 61.6203 -62.5657 179.6292 82.3633 -39.5677 -155.0213 -94.9551 143.1139 27.6603 -178.847 1.3624 -1.3154 178.8939 178.7445 -0.7551 1.2514 -178.2482 -178.2247 59.841 -58.1287 -58.6646 179.4012 61.4315 61.0883 -60.8459 -178.8156 166.0383 52.8027 -78.4865 -72.1909 174.5735 43.2842 45.6509 -67.5846 161.1261 0.7651 -179.4615 -179.4282 0.3452 179.4973 -1.0538 -0.278 179.1709 179.5721 -0.2959 -0.1619 179.9701 0.0481 179.7562 -179.4114 0.2967 -0.0726 -179.8409 179.7969 0.0285 0.1299 179.8974 -179.5773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.0797" y3="0.6641" z3="0.3867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.8053"
                                 y3="-1.7708"
                                 z3="0.3504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.3107"
                                 y3="-3.1718"
                                 z3="-0.6721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.3559"
                                 y3="0.7773"
                                 z3="-0.6227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.2279"
                                 y3="-0.5333"
                                 z3="1.1939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="3.8473" y3="1.9631" z3="0.9916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.8749"
                                 y3="-0.5037"
                                 z3="-0.6285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4017"
                                 y3="-0.1866"
                                 z3="-1.2352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5010"
                                 y3="0.0455"
                                 z3="-0.2023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7881"
                                 y3="0.4699"
                                 z3="-0.2918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8422"
                                 y3="0.3784"
                                 z3="-0.8391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2502"
                                 y3="-1.7348"
                                 z3="-0.3591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9445"
                                 y3="-0.0509"
                                 z3="0.2755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6337"
                                 y3="1.8517"
                                 z3="-0.4727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9919"
                                 y3="0.7863"
                                 z3="0.6844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6760"
                                 y3="2.6904"
                                 z3="-0.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.8357"
                                 y3="2.1650"
                                 z3="0.5027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.1449"
                                 y3="-3.8398"
                                 z3="1.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.3002"
                                 y3="0.6932"
                                 z3="-1.8809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.7017"
                                 y3="-0.9787"
                                 z3="-1.9312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.6024"
                                 y3="-0.8423"
                                 z3="0.4328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.2019"
                                 y3="0.8585"
                                 z3="0.4708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.7728"
                                 y3="1.2783"
                                 z3="-1.4581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.1806"
                                 y3="-0.4568"
                                 z3="-1.4610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7421"
                                 y3="2.2966"
                                 z3="-0.9016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.8974"
                                 y3="0.3853"
                                 z3="1.1282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.5794"
                                 y3="3.7655"
                                 z3="-0.1937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.6325"
                                 y3="2.8369"
                                 z3="0.8116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.6448"
                                 y3="-0.0691"
                                 z3="-1.0382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.1103"
                                 y3="-4.1840"
                                 z3="1.3845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2654"
                                 y3="-3.0839"
                                 z3="1.6804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.5392"
                                 y3="-4.6925"
                                 z3="0.9825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 1 O 3 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.31759999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6,13H,4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32SSSOO1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.302964 0.000000 5.925437 3.038311 0.000000 1.631070 8.604936 6.907111 0.000000 1.451655 7.190883 5.571582 2.508006 0.000000 1.451659 7.655732 6.813520 2.507581 2.533337 0.000000 5.190612 2.508033 2.727449 6.361121 5.418541 5.568572 0.000000 4.108763 3.912629 3.120259 5.084128 4.545386 4.631631 1.448566 0.000000 2.716483 4.706234 3.722095 3.946203 3.117750 3.256948 2.475514 1.526176 0.000000 5.910089 2.543197 3.948331 7.158263 6.277418 5.969464 1.376662 2.473099 3.317575 0.000000 1.765111 6.158590 4.751062 2.554337 2.623824 2.621634 3.826132 2.536170 1.521563 4.663431 0.000000 5.892264 1.709685 1.745164 7.072531 5.819363 6.440758 1.314927 2.427601 3.280725 2.270367 4.630740 0.000000 7.061372 1.727149 4.192239 8.389834 7.247033 7.120221 2.303364 3.673919 4.472142 1.389361 5.908682 2.471617 0.000000 5.898466 3.895208 5.198619 7.073284 6.544015 5.674323 2.479508 2.979753 3.627922 1.402118 4.726367 3.608734 2.428556 0.000000 8.078012 2.838721 5.572960 9.438748 8.340626 7.932987 3.619875 4.892353 5.613107 2.431010 7.013726 3.868043 1.401838 2.834619 0.000000 7.067579 4.482493 6.350347 8.275315 7.722981 6.648441 3.709743 4.372123 4.945836 2.402039 6.032656 4.658430 2.775556 1.398173 2.433288 0.000000 8.057277 4.071295 6.502862 9.363640 8.531133 7.701187 4.143418 5.148386 5.785298 2.774394 7.041784 4.757725 2.399181 2.428655 1.399367 1.394569 0.000000 6.206008 3.433200 1.812745 7.363796 5.485439 7.043542 3.785559 4.320034 4.388835 4.791143 5.487833 2.741023 4.767132 6.065723 6.025191 7.085031 7.066246 0.000000 4.407661 4.549080 4.095439 5.210589 5.136684 4.737702 2.093307 1.096029 2.163131 2.633647 2.765178 3.258036 3.966336 2.658029 5.001155 4.017336 4.995339 5.392035 0.000000 4.413880 4.258189 2.723963 5.143665 4.732728 5.204973 2.099600 1.096284 2.162628 3.314390 2.759736 2.617842 4.361779 3.948731 5.655658 5.324343 6.032803 4.186085 1.720169 0.000000 2.899721 4.505188 3.210502 4.222078 2.751001 3.636221 2.716252 2.157278 1.096277 3.707075 2.155213 3.092085 4.617939 4.306961 5.831966 5.570806 6.214634 3.516442 3.067033 2.533449 0.000000 2.885584 4.794306 4.453931 4.296283 3.408322 2.913677 2.716090 2.154760 1.097038 3.110091 2.153350 3.664251 4.249445 3.149169 5.198692 4.322332 5.204361 4.916620 2.524060 3.065144 1.747731 0.000000 2.342758 6.609303 5.470755 2.760670 3.525949 2.761255 4.143607 2.796021 2.171245 4.776565 1.094439 5.145007 6.120430 4.551598 7.112913 5.798299 6.950054 6.385475 2.575821 3.099569 3.072830 2.522819 0.000000 2.340682 6.390521 4.492523 2.637741 2.855028 3.509366 4.140330 2.801121 2.158168 5.187849 1.094912 4.741250 6.379423 5.429861 7.588992 6.793345 7.743282 5.346429 3.129780 2.576512 2.495156 3.062208 1.782381 0.000000 5.251145 4.729486 5.490189 6.290601 6.091006 4.975743 2.816718 2.754242 3.253916 2.191530 4.065785 4.099348 3.427373 1.084823 3.918878 2.143037 3.399961 6.453433 2.148560 3.724544 4.138840 2.780423 3.701506 4.825113 0.000000 9.011985 3.103324 6.077159 10.409105 9.171654 8.886951 4.478484 5.830368 6.544098 3.419255 7.985720 4.473137 2.175129 3.919815 1.085214 3.416895 2.164668 6.360262 6.013695 6.524595 6.651164 6.152849 8.143609 8.524504 5.003966 0.000000 7.368796 5.567557 7.314506 8.490133 8.169728 6.779090 4.617406 5.058732 5.521606 3.390687 6.425164 5.661045 3.862429 2.152863 3.412015 1.086912 2.150549 8.074901 4.536272 6.024281 6.253941 4.815645 6.035803 7.253376 2.456514 4.306541 0.000000 8.989106 4.978179 7.548761 10.298898 9.487417 8.526602 5.230015 6.218851 6.814670 3.861449 8.039911 5.806112 3.387645 3.407763 2.152094 2.149474 1.087087 8.047002 6.014693 7.108829 7.249412 6.170124 7.900585 8.778252 4.285113 2.486111 2.467417 0.000000 2.239969 8.730875 6.725233 0.986152 2.684280 3.388352 6.547001 5.248115 4.228823 7.489702 2.845077 7.125781 8.689201 7.548896 9.826752 8.820144 9.861311 7.205072 5.464064 5.104807 4.370661 4.782978 3.200029 2.530089 6.812319 10.772082 9.113441 10.839257 0.000000 7.171874 3.125048 2.427656 8.393753 6.469955 7.906896 4.201451 5.012801 5.217805 4.992813 6.432896 3.009700 4.655823 6.336625 5.787715 7.198187 6.965284 1.092962 6.036508 4.954913 4.408110 5.622092 7.279805 6.356156 6.881860 5.940229 8.236718 7.875731 8.272439 0.000000 5.501822 3.594764 2.423608 6.791636 4.737473 6.227091 3.645372 4.112621 3.855439 4.553672 4.997529 2.876921 4.634252 5.709866 5.839098 6.711608 6.764388 1.093632 5.191392 4.203080 2.892896 4.228792 5.930095 5.026772 6.052401 6.244580 7.649799 7.733053 6.739269 1.786149 0.000000 6.448510 4.485706 2.402615 7.462974 5.563285 7.432403 4.705427 5.023966 4.977696 5.804355 5.859698 3.708077 5.846406 7.047386 7.115967 8.120647 8.148329 1.093431 6.104256 4.723173 4.031948 5.613787 6.826123 5.557773 7.351128 7.440558 9.091033 9.136058 7.178176 1.772294 1.774718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4553611 0.1793572 0.1392036</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.86683 -14.26976 -10.17561 -10.12649 -10.11277 -10.11078 -10.07309 -10.07264 -10.06816 -10.06583 -10.06433 -10.06151 -10.06083 -8.05596 -7.91516 -7.87567 -6.07522 -6.07410 -6.07092 -5.93683 -5.93105 -5.92648 -5.89955 -5.89303 -5.88389 -1.22226 -1.15289 -1.08788 -1.08111 -0.98781 -0.96173 -0.91920 -0.90657 -0.86395 -0.85144 -0.83694 -0.78117 -0.76935 -0.74673 -0.72047 -0.70820 -0.69212 -0.66137 -0.63397 -0.63078 -0.61339 -0.59774 -0.59187 -0.57928 -0.56316 -0.55947 -0.55455 -0.54183 -0.53764 -0.53521 -0.52657 -0.51573 -0.50605 -0.49816 -0.48583 -0.48113 -0.47098 -0.46955 -0.46246 -0.45781 -0.45416 -0.40844 -0.40353 -0.40078 -0.38124 -0.37719 -0.37534 -0.37281 -0.36326</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.26201 -0.19801 -0.18405 -0.16664 -0.14938 -0.13323 -0.12472 -0.10575 -0.08239 -0.07693 -0.06172 -0.05857 -0.05438 -0.04595 -0.04026 -0.02257 -0.01832 -0.01458 -0.00189 -0.00023 0.00477 0.01213 0.01533 0.02243 0.02592 0.03258 0.04513 0.05369 0.06383 0.06932 0.08423 0.08684 0.10459 0.10826 0.11829 0.12006 0.12306 0.13244 0.13788 0.14487 0.15506 0.16419 0.17549 0.18272 0.19052 0.19736 0.20465 0.21366 0.22053 0.22190 0.23766 0.24356 0.24890 0.25701 0.26045 0.27154 0.27771 0.29155 0.29804 0.30992 0.32442 0.33411 0.34904 0.36023 0.36169 0.38053 0.39841 0.42172 0.42942 0.43478 0.44079 0.46276 0.46813 0.47456 0.48314 0.48796 0.49609 0.50247 0.52106 0.53819 0.54841 0.55494 0.56608 0.59056 0.62584 0.63302 0.65110 0.66039 0.67770 0.70682 0.71240 0.73249 0.74164 0.75542 0.76418 0.77329 0.78797 0.80513 0.82492 0.83916 0.84047 0.84344 0.85957 0.88879 0.90262 0.90592 0.93959 0.94292 0.95043 0.98318 0.98832 1.01987 1.02205 1.06463 1.11696 1.12892 1.15646 1.22448 1.32745 1.34080 1.39208 1.41855 1.55676 4.91171 4.93144 4.93711 4.95492 4.97479 4.98134 5.01446 5.03826 5.08145 7.13500 7.27040 7.40449 22.13661 22.27242 22.34964 22.38071 22.40030 22.42020 22.44324 22.49738 22.51434 22.52735 22.63218 31.31865 41.32093 41.40693 41.41763 191.37301 191.53248 191.69735</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="232">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-88.45467 -88.31011 -88.27240 -18.90757 -18.86914 -18.86683 -14.26976 -10.17561 -10.12649 -10.11277 -10.11078 -10.07309 -10.07264 -10.06816 -10.06583 -10.06433 -10.06151 -10.06083 -8.05596 -7.91516 -7.87567 -6.07522 -6.07410 -6.07092 -5.93683 -5.93105 -5.92648 -5.89955 -5.89303 -5.88389 -1.22226 -1.15289 -1.08788 -1.08111 -0.98781 -0.96173 -0.91920 -0.90657 -0.86395 -0.85144 -0.83694 -0.78117 -0.76935 -0.74673 -0.72047 -0.70820 -0.69212 -0.66137 -0.63397 -0.63078 -0.61339 -0.59774 -0.59187 -0.57928 -0.56316 -0.55947 -0.55455 -0.54183 -0.53764 -0.53521 -0.52657 -0.51573 -0.50605 -0.49816 -0.48583 -0.48113 -0.47098 -0.46955 -0.46246 -0.45781 -0.45416 -0.40844 -0.40353 -0.40078 -0.38124 -0.37719 -0.37534 -0.37281 -0.36326 -0.26201 -0.19801 -0.18405 -0.16664 -0.14938 -0.13323 -0.12472 -0.10575 -0.08239 -0.07693 -0.06172 -0.05857 -0.05438 -0.04595 -0.04026 -0.02257 -0.01832 -0.01458 -0.00189 -0.00023 0.00477 0.01213 0.01533 0.02243 0.02592 0.03258 0.04513 0.05369 0.06383 0.06932 0.08423 0.08684 0.10459 0.10826 0.11829 0.12006 0.12306 0.13244 0.13788 0.14487 0.15506 0.16419 0.17549 0.18272 0.19052 0.19736 0.20465 0.21366 0.22053 0.22190 0.23766 0.24356 0.24890 0.25701 0.26045 0.27154 0.27771 0.29155 0.29804 0.30992 0.32442 0.33411 0.34904 0.36023 0.36169 0.38053 0.39841 0.42172 0.42942 0.43478 0.44079 0.46276 0.46813 0.47456 0.48314 0.48796 0.49609 0.50247 0.52106 0.53819 0.54841 0.55494 0.56608 0.59056 0.62584 0.63302 0.65110 0.66039 0.67770 0.70682 0.71240 0.73249 0.74164 0.75542 0.76418 0.77329 0.78797 0.80513 0.82492 0.83916 0.84047 0.84344 0.85957 0.88879 0.90262 0.90592 0.93959 0.94292 0.95043 0.98318 0.98832 1.01987 1.02205 1.06463 1.11696 1.12892 1.15646 1.22448 1.32745 1.34080 1.39208 1.41855 1.55676 4.91171 4.93144 4.93711 4.95492 4.97479 4.98134 5.01446 5.03826 5.08145 7.13500 7.27040 7.40449 22.13661 22.27242 22.34964 22.38071 22.40030 22.42020 22.44324 22.49738 22.51434 22.52735 22.63218 31.31865 41.32093 41.40693 41.41763 191.37301 191.53248 191.69735</array>
                     <matrix cols="232"
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                            size="232">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">0.74093 1.22755 0.97470 1.00711 1.17221 0.33345 1.79832 1.80131 1.79924 0.20857 0.20662 0.20833 0.73207 0.77241 0.73901 0.43626 0.20108 0.39026 0.74108 1.22726 0.97885 1.00497 1.10761 0.85100 1.79547 1.79700 1.80435 0.21011 0.20958 0.20862 0.67791 0.70097 0.79136 0.33385 0.34876 0.67654 0.74105 1.22734 0.97786 1.00682 1.09548 0.81746 1.80566 1.79450 1.79638 0.20911 0.21105 0.21047 0.80177 0.65701 0.68343 0.67590 0.37419 0.47781 1.13232 0.85942 0.93951 0.94807 1.14487 1.14645 1.17923 0.40241 0.39775 0.42178 1.13257 0.85901 0.96106 1.01659 1.21319 1.02787 1.15868 0.46451 0.32380 0.38794 1.13261 0.85895 0.96728 1.02112 1.20015 0.99324 1.19393 0.45189 0.28560 0.40655 1.15915 0.83090 0.83978 0.66381 1.03702 1.00865 1.07867 0.16243 -0.08586 0.32059 1.17421 0.81418 0.73148 0.67130 0.77718 0.98928 0.91275 0.02714 0.24457 0.11515 1.17418 0.81424 0.72064 0.61861 0.84267 0.96107 0.89740 0.02048 0.16445 0.11801 1.17422 0.81393 0.76769 0.18170 0.86039 0.92016 0.86670 -0.11389 -0.23911 0.11166 1.17412 0.81408 0.72174 0.73791 0.87093 0.97855 0.89682 0.09732 0.27689 0.11762 1.17424 0.81406 0.76605 0.65104 0.90301 0.89824 0.84397 0.21581 0.08116 0.22672 1.17421 0.81386 0.74386 0.67040 0.94929 0.85578 0.87177 0.10997 -0.01296 0.24439 1.17431 0.81407 0.75283 0.53494 0.93515 0.89971 0.81004 0.16791 0.01472 0.21856 1.17435 0.81407 0.75450 0.55237 0.91403 0.91726 0.79632 0.13157 0.01167 0.18304 1.17440 0.81406 0.76126 0.54027 0.88300 0.96840 0.76580 -0.00452 0.13276 0.16984 1.17440 0.81409 0.76288 0.53781 0.91840 0.92764 0.76940 0.09647 0.02770 0.17948 1.17418 0.81435 0.72755 0.83066 0.98549 0.95892 0.79822 0.24199 0.22431 0.09485 0.51302 0.22075 0.50994 0.20639 0.51158 0.22266 0.51182 0.21757 0.50364 0.19802 0.50774 0.22103 0.51502 0.21044 0.51184 0.20787 0.51268 0.21330 0.51239 0.21067 0.46770 0.12670 0.50664 0.19533 0.50590 0.20170 0.50121 0.18618</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.2759 -4.3086 -3.5480</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1701</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.2752 -99.0216 -123.3804</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.8445 -24.6634 -7.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6172 7.8708 -16.4880 -18.8445 -24.6634 -7.0123</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-170.7261 39.0481 -11.9085 -82.3505 5.5087 -43.7739 -18.2186 23.7851 17.3508 1.8482</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5781.2184 -2164.2079 -510.1111 -627.1821 -490.2176 -372.4731 -142.6778 -23.8750 -17.5240 -1515.4988 -1168.4657 -524.9010 66.1251 -50.8057 -60.2572</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.173203"
                                 y3="1.251731"
                                 z3="0.190648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.688854"
                                 y3="-1.758414"
                                 z3="0.949963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.158244"
                                 y3="-3.345486"
                                 z3="-0.061009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.205526"
                                 y3="1.797443"
                                 z3="-1.238625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.009089"
                                 y3="0.280234"
                                 z3="1.172654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.32088"
                                 y3="2.486237"
                                 z3="0.798895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.712181"
                                 y3="-0.670938"
                                 z3="-0.410779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.578931"
                                 y3="-0.490325"
                                 z3="-1.140324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.691005"
                                 y3="0.0074"
                                 z3="-0.184538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.59173"
                                 y3="0.423365"
                                 z3="-0.151363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.998539"
                                 y3="0.231158"
                                 z3="-0.951609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.119427"
                                 y3="-1.863221"
                                 z3="0.102195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.743788"
                                 y3="0.027198"
                                 z3="0.575907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.417595"
                                 y3="1.770323"
                                 z3="-0.538671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.751383"
                                 y3="0.938446"
                                 z3="0.932575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.42347"
                                 y3="2.690714"
                                 z3="-0.183626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.575515"
                                 y3="2.284181"
                                 z3="0.540168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.287416"
                                 y3="-4.621941"
                                 z3="0.758696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.398019"
                                 y3="0.229997"
                                 z3="-1.956563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.848509"
                                 y3="-1.453567"
                                 z3="-1.607547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.845342"
                                 y3="-0.725067"
                                 z3="0.628456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.378244"
                                 y3="0.961717"
                                 z3="0.28074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.899372"
                                 y3="0.878912"
                                 z3="-1.836892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.576801"
                                 y3="-0.676058"
                                 z3="-1.181765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.5339"
                                 y3="2.106326"
                                 z3="-1.08783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.637929"
                                 y3="0.628928"
                                 z3="1.492702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.309706"
                                 y3="3.74054"
                                 z3="-0.468676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.338587"
                                 y3="3.022433"
                                 z3="0.802797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.016127"
                                 y3="2.277395"
                                 z3="-0.901023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.236686"
                                 y3="-4.690675"
                                 z3="0.208208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.434428"
                                 y3="-4.364579"
                                 z3="1.817629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.731651"
                                 y3="-5.567407"
                                 z3="0.674907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 1 O 3 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.31759999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6,13H,4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32SSSOO1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.531624 0.000000 6.321327 3.153545 0.000000 1.845619 8.930580 7.523731 0.000000 1.614573 7.966430 6.431882 2.855656 0.000000 1.618773 7.359129 6.844906 2.859688 2.802891 0.000000 5.284444 2.634665 2.753614 6.465097 6.012065 5.262760 0.000000 4.210111 4.081148 3.140111 5.162259 5.056672 4.487624 1.493930 0.000000 2.801862 4.856784 3.831035 4.082549 3.595288 3.125423 2.507315 1.548536 0.000000 5.834176 2.678947 4.033272 7.019466 6.733819 5.412224 1.427726 2.554338 3.309150 0.000000 1.930325 6.318292 4.852920 2.721473 2.925272 2.872899 3.856906 2.531927 1.532355 4.663465 0.000000 6.141879 1.786840 1.774153 7.429891 6.580197 6.254558 1.360342 2.512592 3.388210 2.348581 4.738625 0.000000 7.035102 1.825197 4.297173 8.343732 7.779925 6.548037 2.363973 3.775412 4.499561 1.418840 5.945521 2.537052 0.000000 5.661967 4.035358 5.290145 6.660059 6.815517 4.975415 2.544351 3.075489 3.591197 1.412313 4.694868 3.701656 2.457551 0.000000 7.965404 2.898676 5.678902 9.256251 8.788444 7.240885 3.692082 5.008983 5.633327 2.470694 7.043568 3.932691 1.404576 2.881519 0.000000 6.762163 4.598933 6.448410 7.753227 7.930501 5.831356 3.778996 4.477576 4.912135 2.415306 6.003115 4.745581 2.788155 1.408886 2.465704 0.000000 7.825009 4.158927 6.613041 8.972608 8.838059 6.904204 4.223235 5.270803 5.783180 2.806467 7.046879 4.839952 2.405623 2.466691 1.412769 1.419984 0.000000 8.039966 3.193807 1.891106 9.346447 7.990536 8.471376 4.160408 4.915260 5.584933 5.135750 6.696800 2.840731 4.875338 6.523891 6.084347 7.460128 7.278577 0.000000 4.461667 4.682996 4.084927 5.107293 5.572835 4.607199 2.105629 1.103557 2.204866 2.693555 2.787945 3.304948 4.040480 2.771187 5.105541 4.142370 5.122725 5.809873 0.000000 4.648197 4.375697 2.642856 5.448740 5.295849 5.236949 2.116722 1.103995 2.206621 3.405600 2.809125 2.638902 4.456987 4.083037 5.773469 5.468862 6.177008 4.494427 1.777397 0.000000 3.085181 4.661556 3.369913 4.597813 3.363939 3.538183 2.761134 2.188032 1.105119 3.706815 2.177346 3.219037 4.650674 4.270353 5.846631 5.527186 6.200731 5.001676 3.112750 2.554231 0.000000 2.811410 4.938446 4.585803 4.201784 3.800391 2.523189 2.741101 2.183288 1.106808 3.049144 2.162813 3.774985 4.236932 3.023572 5.170928 4.202153 5.133804 6.205757 2.549858 3.111245 1.784469 0.000000 2.423336 6.778666 5.508931 2.553422 3.723800 3.115852 4.180807 2.782887 2.224850 4.818561 1.101428 5.237375 6.196149 4.595236 7.204584 5.860764 7.039131 7.384149 2.586925 3.114337 3.124367 2.608649 0.000000 2.440406 6.706280 4.725728 2.962124 2.917059 3.740136 4.357730 3.003904 2.240045 5.383695 1.100181 5.011234 6.598016 5.598423 7.796110 6.952315 7.929924 6.557133 3.394982 2.868691 2.505445 3.107230 1.818249 0.000000 4.951935 4.871616 5.560371 5.749708 6.258524 4.308525 2.864154 2.825551 3.189298 2.197347 4.001616 4.185248 3.460404 1.093339 3.974692 2.174757 3.454481 7.017622 2.267990 3.854088 4.077157 2.615225 3.722230 4.964709 0.000000 8.928565 3.129355 6.186886 10.281983 9.658622 8.202048 4.552405 5.949889 6.576841 3.467641 8.027984 4.530362 2.188690 3.974897 1.093393 3.459027 2.185385 6.271869 6.116972 6.636967 6.679298 6.146050 8.243761 8.737136 5.068028 0.000000 6.975456 5.691641 7.416653 7.800458 8.260293 5.906226 4.692182 5.166774 5.479302 3.408787 6.381728 5.757151 3.881815 2.163912 3.448719 1.093769 2.177388 8.513672 4.676483 6.184666 6.197561 4.678082 6.098805 7.393632 2.491485 4.353131 0.000000 8.715543 5.059621 7.666277 9.836569 9.748615 7.678212 5.316444 6.348005 6.813312 3.900102 8.043791 5.892660 3.400925 3.449566 2.169020 2.179619 1.093740 8.230920 6.152007 7.262939 7.232919 6.099282 7.996917 8.959391 4.346190 2.508872 2.499735 0.000000 2.374890 9.771929 8.393169 1.000702 3.050068 3.193383 7.362278 6.105788 4.936893 7.866315 3.646297 8.310673 9.164105 7.459802 10.027917 8.480111 9.699314 10.183185 6.071997 6.412764 5.361860 4.963621 3.542000 3.840835 6.554923 11.043382 8.464468 10.520370 0.000000 8.740662 3.058237 2.490367 9.978752 8.839760 9.096346 4.343448 5.233467 6.136197 5.167075 7.278544 3.042039 4.759273 6.555398 5.874183 7.394141 7.109943 1.099488 5.986728 4.826413 5.706628 6.709882 7.847408 7.200403 7.125897 5.976126 8.458657 8.016455 10.857869 0.000000 8.101576 3.019690 2.489272 9.560344 7.969266 8.401456 4.373834 5.273798 5.735085 5.179390 6.959934 3.049383 4.748052 6.571869 5.854373 7.400026 7.100858 1.099631 6.221938 5.041589 5.041534 6.216316 7.722146 6.907530 7.150192 5.941642 8.466773 8.001998 10.344934 1.827619 0.000000 8.413842 4.291238 2.409834 9.651563 8.209674 9.016627 5.015426 5.548824 6.138923 6.108338 7.084012 3.768204 5.946267 7.468974 7.177137 8.473245 8.351835 1.099909 6.466117 4.962880 5.485554 6.872880 7.813353 6.777558 7.876072 7.370371 9.509779 9.317279 10.466947 1.803218 1.801805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4063097 0.1714606 0.1296700</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= 222 222 222 223 223 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 53718 LenC2= 9276 LenP2D= 28114.</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= 232 RedAO= T EigKep= 7.29D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 221 222 223 223 223 MxSgAt= 32 MxSgA2= 32.</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">-1899.86277591275</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.13333901589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.729436896863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.12536825600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007970759882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.18950673694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.064138480940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.48673111815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297224381211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.51251492652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025783808366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.53682861712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024313690603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54004701210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003218394982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54074021053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000693198430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54081887192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078661383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54088663511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067763192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54090080989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014174785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54090399892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003189029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097458233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070583412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097465712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097464792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097494988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097496261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097496344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097496369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097496369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.54097496371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1900.54097496</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.896755114744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.977076101002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.422736722229e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   939524096 MDV=   574071321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071321 LenY=   574017056</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.86255642e+00 -1.69512667e+00 -1.39590726e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019168674 -0.005428968 -0.076678319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040409670 -0.047531871 0.020520174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014102105 -0.008385639 -0.034856168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067859273 0.018147942 -0.052263560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014146423 -0.144736532 0.098668813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022665328 0.147150160 0.067214014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021766468 0.016585631 -0.017908225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024159197 0.006650284 -0.020584382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003564801 0.001020470 0.013105775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004553806 0.036519409 -0.005951053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045344491 -0.011350271 -0.040196351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002591581 -0.028259460 0.007353680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016676897 0.021777926 0.007622299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438539 0.010049524 -0.001579269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004294832 -0.004756077 0.003111515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013825002 0.007105285 -0.006519199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016603050 -0.002815580 0.007427284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002561537 -0.007650531 0.029174173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004978279 0.005655712 -0.000105380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097735 -0.007342904 0.000446448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001777985 -0.006722403 0.002683721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490022 0.006437847 0.003524922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086615 0.005136962 -0.002130618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002991925 -0.003782824 -0.003567153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005362553 0.000304325 -0.002555372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004757176 -0.002226693 0.002349689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001074763 0.004448563 -0.000670100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003945853 0.002179303 0.001410555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006849509 -0.004717457 0.000401848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667206 -0.002707084 0.002125087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002638387 0.002320750 0.002957623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003001421 -0.003075799 -0.004532467</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.147150160</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030403220</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549031170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550312690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012815197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550056259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002564309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550338025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002817660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550338987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550341483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550341925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550341938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64550341943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1900.64550342</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.894210455172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.845697995139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.359645301172e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   939524096 MDV=   574071321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071321 LenY=   574017056</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="232">-88.415470 -88.305669 -88.290460 -18.902363 -18.882235 -18.881766 -14.258221 -10.182140 -10.123343 -10.115147 -10.108976 -10.083309 -10.076867 -10.068732 -10.067602 -10.062228 -10.056955 -10.056297 -8.006163 -7.906640 -7.891187 -6.025720 -6.025227 -6.022944 -5.929120 -5.923911 -5.917305 -5.914621 -5.908421 -5.901005 -1.108694 -1.100873 -1.018793 -0.997169 -0.955518 -0.942974 -0.902875 -0.884868 -0.846884 -0.829351 -0.819830 -0.779618 -0.750185 -0.728287 -0.706234 -0.684069 -0.678143 -0.635787 -0.618042 -0.595420 -0.587712 -0.584833 -0.575103 -0.566976 -0.551785 -0.550937 -0.545132 -0.541393 -0.530248 -0.525539 -0.510847 -0.509061 -0.498180 -0.489144 -0.476730 -0.473159 -0.467166 -0.465237 -0.461702 -0.455554 -0.438297 -0.410741 -0.383604 -0.373910 -0.372939 -0.366143 -0.357820 -0.354439 -0.342920 -0.247791 -0.222168 -0.199776 -0.191801 -0.180335 -0.175232 -0.163036 -0.158525 -0.123124 -0.100178 -0.079677 -0.066724 -0.053528 -0.051355 -0.042343 -0.028002 -0.025860 -0.018484 -0.015161 -0.008115 -0.000241 0.010674 0.014177 0.021931 0.025426 0.029701 0.038046 0.046930 0.059191 0.066872 0.083508 0.090797 0.098312 0.102918 0.113574 0.116313 0.121879 0.131180 0.142140 0.143817 0.150285 0.161223 0.174628 0.176237 0.191310 0.199533 0.206760 0.216179 0.222088 0.226112 0.237464 0.248385 0.252139 0.256237 0.271560 0.272478 0.277652 0.279890 0.292356 0.309430 0.318575 0.335784 0.340590 0.357780 0.367112 0.384789 0.387707 0.401829 0.424549 0.427420 0.448330 0.454579 0.464435 0.469178 0.474757 0.490073 0.496027 0.514732 0.518472 0.539406 0.549543 0.562813 0.580083 0.588731 0.617495 0.636617 0.656561 0.670034 0.675645 0.704204 0.719057 0.724922 0.734180 0.748852 0.758691 0.777304 0.786443 0.803560 0.831855 0.842221 0.846819 0.862292 0.878112 0.883671 0.901996 0.916970 0.922009 0.948911 0.953896 0.979415 1.010965 1.016372 1.038712 1.049964 1.101536 1.143617 1.156900 1.197597 1.261957 1.282217 1.329170 1.368296 1.480649 4.913420 4.930349 4.933888 4.947025 4.948292 4.962302 4.969560 5.053736 5.099041 7.119454 7.224709 7.366879 22.135496 22.251470 22.348330 22.377062 22.387473 22.419816 22.427869 22.493623 22.500697 22.522476 22.620536 31.324260 41.262612 41.301786 41.338116 191.335243 191.476479 191.643987</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">121.098435 121.095722 121.096033 29.118944 29.118384 29.118518 22.045063 15.955185 15.954343 15.957781 15.952764 15.955661 15.954743 15.954544 15.954966 15.956866 15.955600 15.955898 18.407499 18.392909 18.393154 17.470414 17.475082 17.477721 17.454070 17.460680 17.472226 17.452718 17.462228 17.473151 1.879527 2.584766 2.779507 2.874590 1.754440 1.851824 1.794912 1.698605 1.681342 1.729795 1.926722 1.708157 2.146304 1.735986 1.613203 2.085495 1.567964 1.444229 1.598436 1.483285 1.192983 1.442944 1.699302 1.694916 1.338742 1.688872 1.214567 1.391814 1.550218 1.319304 1.472105 2.024276 1.909167 1.357023 1.229303 1.452444 1.911895 2.065752 1.551368 1.334868 1.652259 1.518957 2.233990 2.100836 1.634484 1.621181 2.187768 2.313574 2.469924 1.994235 3.389181 2.140104 1.501642 1.649667 2.175644 2.814729 2.597001 2.831072 2.400969 2.885801 1.694140 1.582191 1.627185 1.602919 1.484583 1.287977 1.450444 1.284468 1.470895 1.261701 1.352146 1.351165 1.214447 1.334408 1.401574 1.326961 1.608782 1.284738 1.587788 1.530341 1.592372 1.413529 1.314629 1.362254 1.482202 1.682560 1.405498 1.833422 1.530116 1.421024 1.430194 1.557929 1.610508 1.691469 1.500948 1.873737 1.548432 1.633115 2.085986 2.155312 2.156680 1.640723 1.857027 1.774674 2.016793 1.766677 2.112342 2.146743 2.097025 2.008826 2.422665 2.449186 2.433944 1.891219 2.363212 2.653965 2.209689 2.547924 2.498103 2.534773 2.470595 3.209031 2.418452 2.069690 2.059137 2.587897 2.538529 2.399038 2.281729 2.382945 2.608026 2.549320 2.589343 2.751785 2.719671 2.647834 2.636385 2.537125 2.736527 2.891433 2.966926 2.777484 2.995163 2.848175 2.940614 2.922163 2.789673 2.980935 2.845981 2.938024 2.881971 2.993989 2.809881 2.715320 2.850172 2.564890 2.640742 2.811985 2.778642 2.649596 2.702197 3.036422 2.669061 2.957092 2.905727 2.917905 3.729160 4.587305 4.226380 2.938578 3.701291 4.631387 13.830156 13.887438 13.831362 13.852396 13.852787 13.847120 13.879453 13.873076 13.866753 29.658874 29.763636 29.849105 57.406564 57.400388 57.411478 57.397298 57.404766 57.404118 57.399187 57.391392 57.382765 57.398354 57.383492 80.070719 105.860364 105.856739 105.854774 495.199723 495.232194 495.423668</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.894210455172D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4975.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 21:54:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.250578 0.534709 0.436711 -0.571811 -0.545219 -0.511323 -0.015148 -0.457239 -0.331762 0.656556 -0.685979 -0.574293 -0.420575 -0.322225 -0.249169 -0.205262 -0.208275 -0.850538 0.266232 0.283669 0.265755 0.270606 0.298342 0.271226 0.274532 0.280297 0.274020 0.276934 0.405602 0.298032 0.292406 0.312610</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.88177 -14.25822 -10.18214 -10.12334 -10.11515 -10.10898 -10.08331 -10.07687 -10.06873 -10.06760 -10.06223 -10.05696 -10.05630 -8.00616 -7.90664 -7.89119 -6.02572 -6.02523 -6.02294 -5.92912 -5.92391 -5.91731 -5.91462 -5.90842 -5.90101 -1.10869 -1.10087 -1.01879 -0.99717 -0.95552 -0.94297 -0.90288 -0.88487 -0.84688 -0.82935 -0.81983 -0.77962 -0.75019 -0.72829 -0.70623 -0.68407 -0.67814 -0.63579 -0.61804 -0.59542 -0.58771 -0.58483 -0.57510 -0.56698 -0.55179 -0.55094 -0.54513 -0.54139 -0.53025 -0.52554 -0.51085 -0.50906 -0.49818 -0.48914 -0.47673 -0.47316 -0.46717 -0.46524 -0.46170 -0.45555 -0.43830 -0.41074 -0.38360 -0.37391 -0.37294 -0.36614 -0.35782 -0.35444 -0.34292</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">0.74109 1.22730 0.97815 1.00528 1.17229 0.52077 1.79693 1.79705 1.79550 0.20939 0.20858 0.20941 0.69390 0.70517 0.67707 0.44116 0.35611 0.41333 0.74112 1.22721 0.97967 1.00493 1.10962 0.87555 1.79486 1.79469 1.80412 0.21065 0.21040 0.20923 0.66316 0.66389 0.78077 0.40915 0.40457 0.70194 0.74110 1.22726 0.97883 1.00633 1.10668 0.83157 1.79872 1.78867 1.80665 0.21037 0.21181 0.20909 0.70940 0.58245 0.81014 0.56669 0.25842 0.77635 1.13262 0.85923 0.96312 0.95774 1.07886 1.25407 1.01344 0.36552 0.50255 0.43400 1.13291 0.85882 0.98726 1.01635 1.10625 1.05662 1.08436 0.43269 0.40628 0.39977 1.13290 0.85885 0.98448 1.01782 1.07457 0.99400 1.18308 0.42614 0.37489 0.45786 1.15923 0.83094 0.83116 0.71889 1.02004 0.97632 1.07348 0.19150 -0.01374 0.29980 1.17433 0.81417 0.73438 0.69288 0.76116 0.98328 0.88796 0.03800 0.25516 0.11056 1.17423 0.81427 0.72065 0.63739 0.83291 0.95673 0.89387 0.02100 0.15737 0.11406 1.17433 0.81400 0.76605 0.24240 0.84342 0.88506 0.86989 -0.09815 -0.22491 0.06343 1.17436 0.81408 0.72630 0.78036 0.84583 0.91764 0.86917 0.10226 0.23950 0.14142 1.17445 0.81410 0.77003 0.64950 0.86206 0.87390 0.82018 0.17365 0.04577 0.24112 1.17435 0.81388 0.73993 0.70793 0.92740 0.81393 0.86253 0.10352 0.01720 0.21054 1.17434 0.81410 0.75304 0.54051 0.92090 0.88662 0.82237 0.16534 0.01055 0.21768 1.17437 0.81408 0.75483 0.56248 0.90120 0.90174 0.81430 0.13476 0.01441 0.18693 1.17443 0.81410 0.76043 0.55061 0.86482 0.95123 0.78160 0.01339 0.12952 0.16218 1.17444 0.81413 0.76165 0.54866 0.89670 0.91667 0.78170 0.10521 0.05618 0.15912 1.17429 0.81432 0.73160 0.83783 0.90082 0.85508 0.93699 0.17434 0.16876 0.20305 0.50978 0.21972 0.50894 0.21862 0.50811 0.22880 0.50422 0.21599 0.50180 0.19454 0.50232 0.18997 0.51091 0.21932 0.50828 0.21652 0.50972 0.22328 0.50953 0.22036 0.46745 0.13043 0.50150 0.19600 0.50162 0.19644 0.49902 0.20244</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.051517 0.414479 0.379444 -0.561150 -0.481318 -0.504581 -0.087632 -0.451882 -0.322466 0.664486 -0.610918 -0.424764 -0.371234 -0.305434 -0.259106 -0.202306 -0.214454 -0.797078 0.270501 0.272436 0.263089 0.279793 0.303661 0.307716 0.269770 0.275207 0.267004 0.270111 0.402116 0.302503 0.301946 0.298544</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.61760968e+00 -2.15083664e+00 -7.80956258e-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">-6.6533 -5.4669 -1.9850</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.8370</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.1588 -80.9371 -126.2706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3847 -20.6159 -9.0718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6300 18.8518 -26.4818 4.3847 -20.6159 -9.0718</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.5891 -78.8654 -41.0823 -90.7856 100.7346 -23.4381 -49.3830 9.0972 2.7363 -3.3898</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5317.8879 -2358.1215 -550.2448 -164.4607 -188.0554 -467.3293 -57.7239 218.9627 95.0413 -1286.0728 -1243.8486 -640.9655 22.2835 1.2887 -197.1272</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">-1900.6455034</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.409E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.371E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6727278,14.0158238,-19.6885516,3.2599293,-15.327435,-6.7446664</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N1O3S3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.2047894 -1.8529103 -0.9673519</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.17320326"
                        y3="1.2517305"
                        z3="0.19064807">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038812 -0.000035431 0.000043128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009577 0.000020257 -0.000011185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000729 -0.000005407 -0.000003222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000038717 0.000013614 -0.000061926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006558 -0.000005787 -0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008132 0.000010026 -0.000001969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015928 0.000023409 -0.000020338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006371 0.000006227 0.000038610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003941 -0.000013632 -0.000014881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000033576 0.000004219 -0.000002182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009179 0.000011263 0.000014982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002677 -0.000003450 0.000002453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015674 -0.000028760 0.000018626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002365 -0.000007490 -0.000002616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000943 0.000004574 -0.000000351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002726 0.000000556 0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001005 0.000002211 0.000001037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008706 -0.000005541 -0.000008769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004479 0.000000996 -0.000007957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000028 -0.000000402 -0.000008509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000759 -0.000003009 -0.000000167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005320 0.000002835 0.000004928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000761 0.000001380 -0.000000865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000700 -0.000001061 -0.000000707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000706 0.000003662 -0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000327 0.000000262 0.000000357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003143 0.000001631 0.000000713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000574 0.000001540 0.000002232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000131 -0.000000303 0.000009681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002213 0.000006228 0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002123 -0.000004501 0.000003619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002052 -0.000000118 0.000003200</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.68885374"
                        y3="-1.75841367"
                        z3="0.94996323"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.1582444"
                        y3="-3.34548604"
                        z3="-0.06100898"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.20552555"
                        y3="1.79744261"
                        z3="-1.23862451"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.00908945"
                        y3="0.28023435"
                        z3="1.17265428"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.32087964"
                        y3="2.48623718"
                        z3="0.79889471"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.71218098"
                        y3="-0.67093816"
                        z3="-0.41077914"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.57893108"
                        y3="-0.49032458"
                        z3="-1.14032425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69100478"
                        y3="0.0074"
                        z3="-0.18453822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.59172984"
                        y3="0.42336461"
                        z3="-0.15136303"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.99853936"
                        y3="0.23115792"
                        z3="-0.95160942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.11942691"
                        y3="-1.86322084"
                        z3="0.10219451"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.74378755"
                        y3="0.02719796"
                        z3="0.57590722"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.41759468"
                        y3="1.7703234"
                        z3="-0.53867051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.75138256"
                        y3="0.9384465"
                        z3="0.93257516"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.42346968"
                        y3="2.69071358"
                        z3="-0.18362624"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.57551542"
                        y3="2.28418141"
                        z3="0.54016786"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.2874159"
                        y3="-4.62194117"
                        z3="0.75869567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.39801885"
                        y3="0.22999681"
                        z3="-1.9565627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8485088"
                        y3="-1.45356704"
                        z3="-1.60754696"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.84534175"
                        y3="-0.72506727"
                        z3="0.62845576"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.37824362"
                        y3="0.96171709"
                        z3="0.28073969"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89937243"
                        y3="0.87891174"
                        z3="-1.8368915"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.57680116"
                        y3="-0.67605756"
                        z3="-1.18176504"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.5338995"
                        y3="2.10632555"
                        z3="-1.08783009"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.63792887"
                        y3="0.62892846"
                        z3="1.49270222"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30970597"
                        y3="3.74053977"
                        z3="-0.46867556"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.33858677"
                        y3="3.02243256"
                        z3="0.80279664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.01612739"
                        y3="2.27739511"
                        z3="-0.90102299"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.23668553"
                        y3="-4.69067504"
                        z3="0.20820794"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.43442799"
                        y3="-4.36457917"
                        z3="1.8176289"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.73165083"
                        y3="-5.56740657"
                        z3="0.67490726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.31759999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6,13H,4,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32SSSOO1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s4;s18;s18;s18;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113081</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14NO3S3)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.1732"
                        y3="1.25173"
                        z3="0.19065"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.68885"
                        y3="-1.75841"
                        z3="0.94996"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.15824"
                        y3="-3.34549"
                        z3="-0.06101"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.20553"
                        y3="1.79744"
                        z3="-1.23863"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.00909"
                        y3="0.28023"
                        z3="1.17265"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.32088"
                        y3="2.48624"
                        z3="0.7989"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.71218"
                        y3="-0.67094"
                        z3="-0.41078"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.57893"
                        y3="-0.49033"
                        z3="-1.14032"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69101"
                        y3="0.0074"
                        z3="-0.18454"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.59173"
                        y3="0.42337"
                        z3="-0.15136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.99854"
                        y3="0.23116"
                        z3="-0.95161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.11943"
                        y3="-1.86322"
                        z3="0.1022"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.74379"
                        y3="0.0272"
                        z3="0.57591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4176"
                        y3="1.77032"
                        z3="-0.53867"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.75138"
                        y3="0.93845"
                        z3="0.93258"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.42347"
                        y3="2.69071"
                        z3="-0.18363"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.57552"
                        y3="2.28418"
                        z3="0.54017"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.28742"
                        y3="-4.62194"
                        z3="0.7587"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.39802"
                        y3="0.2300"
                        z3="-1.95656"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.84851"
                        y3="-1.45357"
                        z3="-1.60755"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.84534"
                        y3="-0.72507"
                        z3="0.62846"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.37824"
                        y3="0.96172"
                        z3="0.28074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89937"
                        y3="0.87891"
                        z3="-1.83689"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.5768"
                        y3="-0.67606"
                        z3="-1.18176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.5339"
                        y3="2.10633"
                        z3="-1.08783"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.63793"
                        y3="0.62893"
                        z3="1.4927"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30971"
                        y3="3.74054"
                        z3="-0.46868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.33859"
                        y3="3.02243"
                        z3="0.8028"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.01613"
                        y3="2.2774"
                        z3="-0.90102"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.23669"
                        y3="-4.69068"
                        z3="0.20821"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.43443"
                        y3="-4.36458"
                        z3="1.81763"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.73165"
                        y3="-5.56741"
                        z3="0.67491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 1 O 3 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.31759999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6,13H,4,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32SSSOO1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s4;s18;s18;s18;/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-17321.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=000113081-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000113081</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000178 0.000041 0.140739 0.030010</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.297648e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1691.1966926118</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.173203"
                                 y3="1.251731"
                                 z3="0.190648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.688854"
                                 y3="-1.758414"
                                 z3="0.949963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.158244"
                                 y3="-3.345486"
                                 z3="-0.061009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.205526"
                                 y3="1.797443"
                                 z3="-1.238625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.009089"
                                 y3="0.280234"
                                 z3="1.172654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.32088"
                                 y3="2.486237"
                                 z3="0.798895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.712181"
                                 y3="-0.670938"
                                 z3="-0.410779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.578931"
                                 y3="-0.490325"
                                 z3="-1.140324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.691005"
                                 y3="0.0074"
                                 z3="-0.184538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.59173"
                                 y3="0.423365"
                                 z3="-0.151363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.998539"
                                 y3="0.231158"
                                 z3="-0.951609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.119427"
                                 y3="-1.863221"
                                 z3="0.102195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.743788"
                                 y3="0.027198"
                                 z3="0.575907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.417595"
                                 y3="1.770323"
                                 z3="-0.538671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.751383"
                                 y3="0.938446"
                                 z3="0.932575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.42347"
                                 y3="2.690714"
                                 z3="-0.183626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.575515"
                                 y3="2.284181"
                                 z3="0.540168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.287416"
                                 y3="-4.621941"
                                 z3="0.758696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.398019"
                                 y3="0.229997"
                                 z3="-1.956563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.848509"
                                 y3="-1.453567"
                                 z3="-1.607547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.845342"
                                 y3="-0.725067"
                                 z3="0.628456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.378244"
                                 y3="0.961717"
                                 z3="0.28074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.899372"
                                 y3="0.878912"
                                 z3="-1.836892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.576801"
                                 y3="-0.676058"
                                 z3="-1.181765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.5339"
                                 y3="2.106326"
                                 z3="-1.08783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.637929"
                                 y3="0.628928"
                                 z3="1.492702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.309706"
                                 y3="3.74054"
                                 z3="-0.468676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.338587"
                                 y3="3.022433"
                                 z3="0.802797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.016127"
                                 y3="2.277395"
                                 z3="-0.901023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.236686"
                                 y3="-4.690675"
                                 z3="0.208208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.434428"
                                 y3="-4.364579"
                                 z3="1.817629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.731651"
                                 y3="-5.567407"
                                 z3="0.674907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 1 O 3 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.31759999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6,13H,4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32SSSOO1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.531624 0.000000 6.321326 3.153545 0.000000 1.845620 8.930581 7.523731 0.000000 1.614574 7.966430 6.431882 2.855657 0.000000 1.618772 7.359129 6.844906 2.859688 2.802890 0.000000 5.284444 2.634665 2.753614 6.465098 6.012064 5.262760 0.000000 4.210111 4.081148 3.140110 5.162260 5.056672 4.487625 1.493930 0.000000 2.801862 4.856785 3.831035 4.082550 3.595287 3.125423 2.507315 1.548537 0.000000 5.834176 2.678947 4.033272 7.019467 6.733819 5.412224 1.427726 2.554338 3.309150 0.000000 1.930325 6.318292 4.852920 2.721474 2.925271 2.872899 3.856905 2.531927 1.532355 4.663465 0.000000 6.141879 1.786840 1.774153 7.429892 6.580197 6.254559 1.360342 2.512592 3.388210 2.348582 4.738625 0.000000 7.035103 1.825197 4.297173 8.343733 7.779925 6.548037 2.363973 3.775413 4.499562 1.418840 5.945521 2.537053 0.000000 5.661967 4.035358 5.290144 6.660060 6.815517 4.975416 2.544351 3.075489 3.591198 1.412312 4.694868 3.701656 2.457551 0.000000 7.965404 2.898676 5.678902 9.256252 8.788444 7.240886 3.692081 5.008984 5.633327 2.470694 7.043568 3.932691 1.404576 2.881519 0.000000 6.762163 4.598934 6.448410 7.753227 7.930501 5.831356 3.778996 4.477577 4.912136 2.415306 6.003115 4.745582 2.788156 1.408886 2.465705 0.000000 7.825008 4.158927 6.613041 8.972608 8.838058 6.904204 4.223235 5.270802 5.783179 2.806467 7.046878 4.839952 2.405622 2.466691 1.412769 1.419984 0.000000 8.039966 3.193806 1.891106 9.346447 7.990535 8.471375 4.160408 4.915260 5.584933 5.135750 6.696799 2.840731 4.875338 6.523890 6.084346 7.460128 7.278576 0.000000 4.461667 4.682997 4.084927 5.107293 5.572835 4.607199 2.105630 1.103557 2.204866 2.693555 2.787945 3.304949 4.040481 2.771187 5.105542 4.142371 5.122725 5.809873 0.000000 4.648197 4.375697 2.642856 5.448740 5.295848 5.236949 2.116723 1.103995 2.206622 3.405600 2.809125 2.638902 4.456987 4.083037 5.773470 5.468863 6.177008 4.494427 1.777397 0.000000 3.085181 4.661556 3.369913 4.597813 3.363938 3.538182 2.761134 2.188032 1.105119 3.706815 2.177346 3.219037 4.650675 4.270353 5.846631 5.527187 6.200731 5.001676 3.112750 2.554231 0.000000 2.811409 4.938447 4.585803 4.201785 3.800390 2.523189 2.741102 2.183289 1.106808 3.049144 2.162812 3.774985 4.236933 3.023573 5.170929 4.202154 5.133804 6.205757 2.549859 3.111245 1.784468 0.000000 2.423336 6.778666 5.508930 2.553423 3.723800 3.115852 4.180807 2.782888 2.224850 4.818561 1.101429 5.237375 6.196150 4.595236 7.204584 5.860765 7.039130 7.384149 2.586925 3.114337 3.124367 2.608650 0.000000 2.440406 6.706280 4.725728 2.962125 2.917059 3.740136 4.357730 3.003904 2.240045 5.383695 1.100182 5.011234 6.598017 5.598423 7.796110 6.952315 7.929924 6.557133 3.394982 2.868691 2.505445 3.107230 1.818250 0.000000 4.951935 4.871616 5.560372 5.749709 6.258524 4.308526 2.864154 2.825552 3.189299 2.197347 4.001617 4.185248 3.460404 1.093339 3.974692 2.174757 3.454480 7.017622 2.267990 3.854089 4.077158 2.615226 3.722230 4.964710 0.000000 8.928565 3.129355 6.186886 10.281983 9.658622 8.202049 4.552405 5.949889 6.576841 3.467641 8.027984 4.530361 2.188690 3.974897 1.093393 3.459027 2.185385 6.271868 6.116972 6.636967 6.679298 6.146051 8.243761 8.737136 5.068028 0.000000 6.975456 5.691642 7.416653 7.800459 8.260293 5.906226 4.692182 5.166774 5.479303 3.408787 6.381728 5.757152 3.881815 2.163912 3.448720 1.093769 2.177388 8.513672 4.676483 6.184666 6.197561 4.678083 6.098805 7.393632 2.491484 4.353132 0.000000 8.715542 5.059622 7.666278 9.836569 9.748615 7.678213 5.316444 6.348005 6.813313 3.900102 8.043791 5.892661 3.400926 3.449567 2.169021 2.179619 1.093741 8.230920 6.152008 7.262940 7.232920 6.099283 7.996918 8.959391 4.346190 2.508872 2.499736 0.000000 2.374890 9.771929 8.393168 1.000701 3.050068 3.193383 7.362278 6.105787 4.936893 7.866315 3.646297 8.310673 9.164105 7.459802 10.027917 8.480111 9.699313 10.183184 6.071996 6.412763 5.361859 4.963621 3.542000 3.840835 6.554923 11.043381 8.464468 10.520370 0.000000 8.740662 3.058237 2.490368 9.978753 8.839759 9.096346 4.343449 5.233467 6.136197 5.167075 7.278544 3.042039 4.759273 6.555397 5.874182 7.394141 7.109942 1.099488 5.986728 4.826413 5.706628 6.709882 7.847409 7.200403 7.125898 5.976125 8.458658 8.016456 10.857869 0.000000 8.101576 3.019690 2.489272 9.560345 7.969265 8.401455 4.373834 5.273798 5.735085 5.179390 6.959933 3.049382 4.748052 6.571869 5.854372 7.400026 7.100857 1.099630 6.221938 5.041589 5.041535 6.216316 7.722146 6.907530 7.150193 5.941642 8.466774 8.001998 10.344934 1.827619 0.000000 8.413842 4.291238 2.409834 9.651564 8.209674 9.016627 5.015426 5.548824 6.138923 6.108339 7.084012 3.768204 5.946268 7.468974 7.177137 8.473246 8.351835 1.099910 6.466118 4.962880 5.485554 6.872880 7.813353 6.777557 7.876073 7.370371 9.509780 9.317279 10.466947 1.803219 1.801806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14NO3S3(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.088983"
                                 y3="0.076467"
                                 z3="-0.43355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.4151"
                                 y3="-0.554341"
                                 z3="-0.56075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.456703"
                                 y3="-2.859296"
                                 z3="0.331839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.356738"
                                 y3="0.282345"
                                 z3="0.891865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.482688"
                                 y3="-1.131005"
                                 z3="-1.430473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.632869"
                                 y3="1.509972"
                                 z3="-1.03142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.087862"
                                 y3="-0.144124"
                                 z3="0.604216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.248275"
                                 y3="-0.379874"
                                 z3="1.229505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.378242"
                                 y3="-0.287288"
                                 z3="0.174721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.58596"
                                 y3="1.171791"
                                 z3="0.362003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.746882"
                                 y3="-0.486913"
                                 z3="0.834331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.89874"
                                 y3="-1.148309"
                                 z3="0.174541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.860274"
                                 y3="1.158583"
                                 z3="-0.26174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.955443"
                                 y3="2.395745"
                                 z3="0.676665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.546184"
                                 y3="2.34128"
                                 z3="-0.583591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.636649"
                                 y3="3.586558"
                                 z3="0.355909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.914006"
                                 y3="3.563604"
                                 z3="-0.26392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.000881"
                                 y3="-3.713976"
                                 z3="-0.347368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.377496"
                                 y3="0.374411"
                                 z3="2.024612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.230644"
                                 y3="-1.370061"
                                 z3="1.717381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.220315"
                                 y3="-1.044368"
                                 z3="-0.614694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.352436"
                                 y3="0.708521"
                                 z3="-0.307692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.935509"
                                 y3="0.173415"
                                 z3="1.695454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.018762"
                                 y3="-1.528566"
                                 z3="1.061133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.031664"
                                 y3="2.436097"
                                 z3="1.145047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.52835"
                                 y3="2.326705"
                                 z3="-1.063846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.16732"
                                 y3="4.54735"
                                 z3="0.585994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.417318"
                                 y3="4.504943"
                                 z3="-0.502303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.247887"
                                 y3="0.46694"
                                 z3="0.475716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.872593"
                                 y3="-3.460926"
                                 z3="0.273083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.144239"
                                 y3="-3.44151"
                                 z3="-1.403019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.774668"
                                 y3="-4.787069"
                                 z3="-0.26311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 1 O 3 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.31759999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6,13H,4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1/rA:32SSSOO1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4063097 0.1714606 0.1296700</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= 11026 NPrTT= 53718 LenC2= 9276 LenP2D= 28114.</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= 232 RedAO= T EigKep= 7.29D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 222 222 223 223 223 MxSgAt= 32 MxSgA2= 32.</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">-1899.91331650836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.03265837211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.880658136254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.30007629278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.267417920677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.18628497644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.113791316339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.60299292503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.416707948592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.55074684729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052246077741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.60301284189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052265994596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64423323636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041220394472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64468662884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000453392478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64515883818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472209336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64520824199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049403813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64521616049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007918504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64522072555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004565052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64522465181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003926266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64548987995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265228142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64548951595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000364003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64548979031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549018370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000393394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549043130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549044062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549044277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549044292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549044297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.64549044294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1900.64549044</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.894210459571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.845697780600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.359645137974e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=371777708.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183250 IEndB=      183250 NGot=   939524096 MDV=   574070941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070941 LenY=   574016676</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=  27028 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523540 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=371604110.</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= 27028 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.22D-14 1.01D-09 XBig12= 7.42D+02 1.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.22D-14 1.01D-09 XBig12= 3.30D+02 3.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.22D-14 1.01D-09 XBig12= 2.05D+00 1.98D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.22D-14 1.01D-09 XBig12= 1.31D-03 5.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.22D-14 1.01D-09 XBig12= 4.98D-07 1.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.22D-14 1.01D-09 XBig12= 4.02D-11 4.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.01D-09 XBig12= 4.76D-15 7.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 479 with 99 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 197.86 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">213.946 1.101 260.206 -26.496 2.172 119.435</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">386.711 23.376 583.386 -92.626 10.150 263.615</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">PT2255.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 22:04:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-88.41546 -88.30567 -88.29046 -18.90237 -18.88223 -18.88177 -14.25822 -10.18214 -10.12334 -10.11515 -10.10898 -10.08331 -10.07686 -10.06873 -10.06761 -10.06223 -10.05696 -10.05630 -8.00616 -7.90664 -7.89119 -6.02572 -6.02522 -6.02294 -5.92912 -5.92392 -5.91731 -5.91462 -5.90842 -5.90100 -1.10870 -1.10087 -1.01880 -0.99717 -0.95552 -0.94298 -0.90288 -0.88487 -0.84688 -0.82935 -0.81983 -0.77962 -0.75019 -0.72829 -0.70624 -0.68407 -0.67815 -0.63579 -0.61804 -0.59542 -0.58771 -0.58484 -0.57511 -0.56698 -0.55178 -0.55094 -0.54513 -0.54139 -0.53025 -0.52554 -0.51085 -0.50906 -0.49818 -0.48914 -0.47673 -0.47316 -0.46717 -0.46524 -0.46170 -0.45556 -0.43830 -0.41074 -0.38361 -0.37391 -0.37294 -0.36614 -0.35782 -0.35444 -0.34292</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.24779 -0.22217 -0.19978 -0.19180 -0.18033 -0.17524 -0.16303 -0.15853 -0.12312 -0.10018 -0.07967 -0.06673 -0.05352 -0.05136 -0.04235 -0.02801 -0.02586 -0.01848 -0.01517 -0.00812 -0.00024 0.01068 0.01418 0.02194 0.02542 0.02971 0.03805 0.04693 0.05918 0.06688 0.08350 0.09079 0.09833 0.10292 0.11358 0.11631 0.12188 0.13117 0.14214 0.14382 0.15022 0.16123 0.17465 0.17625 0.19127 0.19955 0.20675 0.21619 0.22212 0.22611 0.23744 0.24839 0.25214 0.25612 0.27157 0.27248 0.27761 0.27988 0.29236 0.30943 0.31860 0.33582 0.34059 0.35778 0.36713 0.38480 0.38773 0.40185 0.42456 0.42743 0.44834 0.45456 0.46444 0.46917 0.47475 0.49010 0.49603 0.51474 0.51847 0.53941 0.54956 0.56282 0.58008 0.58874 0.61749 0.63661 0.65656 0.67004 0.67566 0.70421 0.71907 0.72492 0.73418 0.74887 0.75868 0.77731 0.78645 0.80359 0.83186 0.84223 0.84683 0.86230 0.87812 0.88369 0.90201 0.91702 0.92202 0.94891 0.95391 0.97943 1.01097 1.01636 1.03870 1.04998 1.10153 1.14361 1.15691 1.19762 1.26196 1.28223 1.32916 1.36825 1.48066 4.91342 4.93035 4.93389 4.94701 4.94829 4.96231 4.96956 5.05374 5.09904 7.11946 7.22471 7.36689 22.13549 22.25147 22.34833 22.37706 22.38747 22.41982 22.42787 22.49362 22.50070 22.52247 22.62053 31.32426 41.26261 41.30179 41.33812 191.33525 191.47648 191.64398</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">1.051684 0.414533 0.379393 -0.561169 -0.481358 -0.504640 -0.087602 -0.451869 -0.322411 0.664614 -0.611002 -0.424801 -0.371248 -0.305550 -0.259043 -0.202326 -0.214459 -0.797067 0.270460 0.272448 0.263072 0.279786 0.303659 0.307729 0.269766 0.275187 0.267002 0.270105 0.402114 0.302499 0.301948 0.298544</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S S O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">1.051684 0.414533 0.379393 -0.159055 -0.481358 -0.504640 -0.087602 0.091039 0.220447 0.664614 0.000386 -0.424801 -0.371248 -0.035784 0.016145 0.064676 0.055646 0.105924</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.53924301e+00 -6.94050209e-01 1.27749696e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13945836e+02 1.10096254e+00 2.60205932e+02 -2.64956275e+01 2.17220987e+00 1.19434715e+02</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">-9.1133 -5.1940 -3.5261 -0.0018 -0.0016 -0.0013 5.2792 10.7767 35.4385</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">-7.8205 9.0809 35.4042 50.4963 62.8362 74.6983 100.5733 126.5024 136.9394 163.6301 175.8642 187.7592 206.9606 229.5148 256.1474 261.2708 282.3518 301.8956 307.3770 328.5756 360.8521 375.6165 406.4475 415.6278 422.4383 495.3680 505.1382 541.3965 564.4662 597.7990 598.7359 635.5955 656.4362 680.4534 720.9934 765.1451 766.6339 797.3957 843.7026 854.3570 859.1773 950.0995 953.4041 957.1773 980.2247 1004.8720 1010.8260 1013.5361 1023.0073 1026.8588 1047.7605 1065.9650 1071.5394 1103.6926 1145.0798 1162.4739 1190.3889 1243.4196 1248.8523 1279.8966 1292.3766 1308.8698 1334.8962 1356.4478 1372.7335 1400.4676 1413.8840 1421.7674 1441.7325 1449.3360 1449.9566 1461.8100 1485.2678 1501.4096 1590.4396 1595.1709 3000.9851 3024.9911 3029.2674 3060.0018 3063.5699 3093.0737 3152.9712 3157.4333 3161.0705 3161.2015 3167.9124 3177.8030 3190.2502 3493.4499</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">6.7233 11.4073 6.1715 4.6974 4.3148 5.9498 3.2974 3.7556 3.4537 4.0770 1.1281 3.8896 3.7492 4.3998 3.8411 2.5580 4.0020 2.9271 2.8986 8.7391 8.2302 7.8780 7.0570 7.1035 3.1255 8.2586 5.0150 5.8760 14.4927 5.6058 5.9558 7.7853 5.9913 6.3515 3.4529 1.3722 1.2410 2.8517 12.8643 1.5338 1.3582 4.9108 4.1957 1.3716 1.1743 1.3578 2.0715 2.8813 2.6936 2.1993 1.8578 2.1826 1.7205 3.6159 1.4746 1.4297 1.1106 1.3150 1.4730 1.4184 2.1037 1.1616 1.2873 1.1299 1.3520 9.1061 2.7569 1.1090 1.0703 1.1222 2.0147 2.8758 1.1049 1.1117 6.7427 7.1785 1.0610 1.0279 1.0599 1.0582 1.1013 1.1059 1.1111 1.1046 1.0880 1.1080 1.0908 1.0962 1.1010 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0002 0.0006 0.0046 0.0071 0.0100 0.0196 0.0197 0.0354 0.0382 0.0643 0.0206 0.0808 0.0946 0.1366 0.1485 0.1029 0.1880 0.1572 0.1614 0.5559 0.6314 0.6549 0.6869 0.7230 0.3286 1.1940 0.7540 1.0148 2.7207 1.1803 1.2579 1.8531 1.5211 1.7327 1.0575 0.4733 0.4297 1.0683 5.3953 0.6596 0.5907 2.6118 2.2470 0.7404 0.6648 0.8078 1.2470 1.7439 1.6609 1.3663 1.2017 1.4612 1.1639 2.5951 1.1392 1.1383 0.9272 1.1979 1.3535 1.3690 2.0702 1.1725 1.3515 1.2249 1.5011 10.5228 3.2472 1.3208 1.3108 1.3888 2.4956 3.6206 1.4361 1.4765 10.0488 10.7622 5.6296 5.5419 5.7306 5.8377 6.0899 6.2340 6.5080 6.4881 6.4052 6.5237 6.4500 6.5220 6.6020 7.6697</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">1.2480 0.9909 1.9686 1.2803 3.0858 1.3725 0.1092 0.2275 0.7304 2.7399 0.5787 9.5878 7.2050 11.6803 9.3332 27.8864 11.8991 5.5832 89.3152 15.9069 19.3240 36.2841 1.2717 4.0947 7.0491 0.8476 3.6769 13.8459 136.9448 8.0265 5.0854 8.1067 14.9822 7.2113 6.2558 88.6418 10.2127 1.0873 50.0032 4.5189 0.0525 13.7028 74.6689 0.7637 3.5430 0.1114 9.5492 11.5814 23.3865 1.1522 30.6616 28.5909 38.2223 30.5453 7.9014 8.7539 0.9799 8.8395 11.5389 4.0401 33.2124 0.9368 10.7719 0.7015 26.3418 2.5016 114.5988 7.4155 35.1983 23.3073 30.0874 13.5533 7.2667 33.5919 0.0915 12.9121 8.3683 1.0142 6.0157 1.3360 0.6278 3.9940 0.2084 0.1270 0.3942 1.0484 1.6410 0.6161 0.7134 95.8299</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">16 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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