<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132856</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.4705"
                        y3="-0.0903"
                        z3="-0.7843"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.9043"
                        y3="-1.8392"
                        z3="-1.7305"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.8214"
                        y3="2.6306"
                        z3="0.3117"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.8279"
                        y3="1.5576"
                        z3="-1.4557"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.2180"
                        y3="-2.0744"
                        z3="1.6927"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.6225"
                        y3="-0.9022"
                        z3="-0.2288"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0798"
                        y3="-0.4006"
                        z3="0.0327"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1776"
                        y3="-0.6353"
                        z3="-1.0152"/>
                  <atom elementType="C" id="a9" x3="2.4127" y3="0.7827" z3="0.9471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.5529"
                        y3="-0.7732"
                        z3="-0.3556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.7859"
                        y3="0.6193"
                        z3="1.5958"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.8755"
                        y3="0.4082"
                        z3="0.5504"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5427"
                        y3="0.0339"
                        z3="0.7047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0309"
                        y3="0.2457"
                        z3="0.4138"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2807"
                        y3="1.5364"
                        z3="-0.3579"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1673"
                        y3="-1.9676"
                        z3="0.4701"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7390"
                        y3="-3.0186"
                        z3="-0.4433"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0089"
                        y3="3.8872"
                        z3="-0.3476"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9617"
                        y3="-1.3140"
                        z3="0.6291"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2137"
                        y3="0.1889"
                        z3="-1.7390"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3954"
                        y3="1.7256"
                        z3="0.3850"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.7066"
                        y3="0.8777"
                        z3="1.7749"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5918"
                        y3="-1.7060"
                        z3="0.2222"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.3233"
                        y3="-0.8746"
                        z3="-1.1297"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.0186"
                        y3="1.5067"
                        z3="2.1953"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7674"
                        y3="-0.2356"
                        z3="2.2833"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9832"
                        y3="1.3160"
                        z3="-0.0558"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.8369"
                        y3="0.2398"
                        z3="1.0483"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4086"
                        y3="-0.8750"
                        z3="1.3015"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.2162"
                        y3="0.8866"
                        z3="1.3026"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.0232"
                        y3="-1.7445"
                        z3="-2.1308"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5514"
                        y3="0.3693"
                        z3="1.3730"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.6269"
                        y3="-0.9270"
                        z3="-1.2446"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9847"
                        y3="-3.9143"
                        z3="0.1337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.6466"
                        y3="-2.6355"
                        z3="-0.9175"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.0104"
                        y3="-3.2872"
                        z3="-1.2136"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.0751"
                        y3="4.0791"
                        z3="-0.5012"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.5999"
                        y3="4.6720"
                        z3="0.2944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.4719"
                        y3="3.8980"
                        z3="-1.3008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.19769999999983</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;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-10423.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=000132856.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">000132856</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 16 14 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">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 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 13 8 31 15 18 15 16 14 16 33 8 9 19 10 20 11 21 22 12 23 24 12 25 26 27 28 14 29 30 15 32 17 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8313 1.8053 1.4268 0.9724 1.3626 1.4314 1.2268 1.2283 1.4424 1.3858 1.0161 1.5357 1.532 1.0972 1.5315 1.0975 1.5275 1.0979 1.0922 1.5234 1.0979 1.0968 1.5247 1.0959 1.0972 1.0969 1.0957 1.5311 1.0956 1.0914 1.5244 1.0983 1.5052 1.0934 1.0933 1.0938 1.0942 1.0933 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 8 15 14 14 16 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 1 14 14 29 6 6 6 13 13 15 3 3 4 5 5 6 16 16 16 34 34 35 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 31 18 16 33 33 8 9 19 9 19 19 7 10 20 10 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 13 15 32 15 32 32 4 14 14 6 17 17 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">97.868 107.3239 115.7519 123.2568 117.8113 118.9287 110.4673 109.0476 106.7957 111.7143 108.7001 109.9946 109.519 108.177 108.0192 111.212 111.0242 108.7911 111.4812 110.7529 112.2764 108.8733 105.5826 107.6478 112.1161 109.5704 109.5791 109.7787 110.0413 105.5443 111.4744 109.6689 109.5299 109.5994 109.4993 106.9615 111.335 109.5081 109.6868 109.5426 109.6795 106.9884 113.4735 108.8764 109.7364 109.7087 106.6653 108.2478 111.9137 112.4 106.5148 111.875 108.0758 105.615 125.1855 112.0809 122.7326 125.8084 121.8441 112.339 109.7001 109.5007 110.2315 109.2308 108.6722 109.4854 110.2594 108.1008 110.2218 108.7274 110.7464 108.7163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">13 13 13 7 7 7 31 31 31 18 18 15 15 15 16 16 16 33 33 33 14 14 33 33 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 2 2 2 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 6 6 13 13 32 32 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">7 7 7 13 13 13 8 8 8 15 15 18 18 18 14 14 14 14 14 14 16 16 16 16 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">8 9 19 14 29 30 7 10 20 4 14 37 38 39 13 15 32 13 15 32 5 17 5 17 2 10 20 2 10 20 2 10 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 6 15 32 6 15 32 6 15 32 3 4 3 4 3 4 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">176.8603 -60.0026 58.818 -177.6439 -55.1613 63.149 57.6685 179.03 -63.3678 -0.0035 179.6427 61.2003 179.9318 -61.3717 88.1746 -144.9425 -29.7366 -91.1623 35.7206 150.9265 -0.0053 178.9396 179.3246 -1.7306 -65.5239 174.9637 53.6755 172.9029 53.3906 -67.8976 51.3452 -68.1671 170.5447 -176.6716 -55.2815 65.0879 -54.2818 67.1083 -172.5223 66.5248 -172.0851 -51.7157 -174.1821 -52.0327 63.3277 -53.8734 68.276 -176.3636 68.7123 -169.1384 -53.778 55.1404 176.702 -66.2006 -67.3363 54.2254 171.3227 177.3261 -61.1123 55.9851 54.9247 -66.365 176.5074 -67.1059 171.6044 54.4768 177.1522 55.8625 -61.2651 -55.3216 65.948 -176.9086 -176.9236 -55.654 61.4894 66.0372 -172.6932 -55.5498 66.4014 -60.7647 -176.6234 -55.6195 177.2144 61.3557 -172.6478 60.1861 -55.6726 174.6487 -5.6951 -58.4477 121.2085 58.899 -121.4448 -11.5373 108.3265 -131.1661 169.47 -70.6662 49.8412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 59093 LenC2= 10451 LenP2D= 32414.</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= 230 RedAO= T EigKep= 1.36D-03 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 28 out of a maximum of 220</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="111">0.00042 0.00323 0.00408 0.00481 0.00521 0.00611 0.00640 0.00674 0.00822 0.00972 0.01371 0.01442 0.01958 0.02028 0.02154 0.02323 0.03036 0.03836 0.04053 0.04108 0.04193 0.04491 0.04603 0.04665 0.04866 0.04897 0.05221 0.05498 0.05618 0.05717 0.05841 0.05957 0.06096 0.06883 0.06970 0.07172 0.07413 0.07773 0.08092 0.08133 0.08152 0.08292 0.08842 0.09860 0.10272 0.10764 0.11105 0.12051 0.13090 0.13904 0.15076 0.15765 0.15889 0.15995 0.16029 0.16065 0.16112 0.16241 0.16651 0.17489 0.17939 0.18755 0.20133 0.20276 0.21145 0.22875 0.23942 0.24738 0.24828 0.25141 0.25439 0.25778 0.26108 0.27999 0.28125 0.28549 0.29144 0.29518 0.29692 0.30069 0.30710 0.32154 0.33673 0.33861 0.33914 0.33938 0.33983 0.34025 0.34034 0.34048 0.34120 0.34157 0.34199 0.34322 0.34348 0.34357 0.34393 0.34425 0.34517 0.34649 0.34841 0.38486 0.39755 0.40457 0.41433 0.44958 0.48396 0.51333 0.52882 0.87702 0.92150</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20377230D-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">0.00234671 0.00000280 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">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 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">3.63528 3.58782 2.77004 1.88348 2.61830 2.80874 2.36651 2.40314 2.76901 2.61552 1.93525 2.91984 2.91007 2.09163 2.91054 2.10757 2.93019 2.09481 2.09123 2.92255 2.09360 2.08858 2.92474 2.09187 2.09653 2.09663 2.09083 2.92598 2.07942 2.08185 2.89527 2.09819 2.87881 2.08622 2.08477 2.08486 2.08317 2.07575 2.08347 1.74234 1.86995 2.01858 2.11032 2.03636 2.13114 1.87966 1.94871 1.84118 1.95726 1.88824 1.94350 1.94756 1.86696 1.92505 1.92865 1.88817 1.90743 1.93311 1.89965 1.91269 1.91302 1.93635 1.86755 1.94807 1.88477 1.89364 1.92404 1.94254 1.86801 1.93720 1.91338 1.91144 1.92764 1.90698 1.86578 1.93881 1.91459 1.91492 1.90666 1.92475 1.86255 1.93865 1.90805 1.88234 1.89699 1.91190 1.92608 1.97504 1.87864 1.89599 1.96484 1.85081 1.89633 2.16187 1.93726 2.18385 2.11735 2.14317 2.02265 1.90473 1.90244 1.97919 1.87128 1.89868 1.90451 1.91953 1.82775 1.91834 1.94248 1.91005 1.94439 2.56954 -1.55768 0.55598 2.40414 -1.78574 0.30887 0.84870 2.95999 -1.25052 -0.01691 -3.13775 1.03000 3.11875 -1.07403 1.30751 -2.79325 -0.74292 -1.94289 0.23954 2.28986 -0.03374 3.11364 -3.06052 0.08686 -1.08839 3.11986 1.03234 3.04404 0.96910 -1.11841 0.89387 -1.18107 3.01460 -3.08321 -0.97892 1.05796 -0.97182 1.13247 -3.11384 1.14692 -3.03198 -0.99510 -3.08821 -0.97066 1.04830 -0.96495 1.15259 -3.11163 1.11090 -3.05474 -1.03577 0.96536 3.09959 -1.14167 -1.13096 1.00327 3.04520 3.09357 -1.05539 0.98654 0.97556 -1.13417 3.10827 -1.11903 3.05442 1.01368 3.09411 0.98438 -1.05637 -0.96965 1.14476 -3.09663 -3.09557 -0.98116 1.06064 1.14001 -3.02877 -0.98697 1.07153 -1.06353 -3.13494 -1.02834 3.11978 1.04838 -3.13404 1.01409 -1.05732 3.10491 -0.01561 -0.98975 2.17291 1.05481 -2.06571 -1.09982 0.93865 3.06391 2.03589 -2.20882 -0.08356</array>
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                     </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">0.000030 0.000004 0.008844 0.002347</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">-6.799095e-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="39">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 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 13 8 31 15 18 15 16 14 16 33 8 9 19 10 20 11 21 22 12 23 24 12 25 26 27 28 14 29 30 15 32 17 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.9237 1.8986 1.4658 0.9967 1.3855 1.4863 1.2523 1.2717 1.4653 1.3841 1.0241 1.5451 1.5399 1.1068 1.5402 1.1153 1.5506 1.1085 1.1066 1.5465 1.1079 1.1052 1.5477 1.107 1.1094 1.1095 1.1064 1.5484 1.1004 1.1017 1.5321 1.1103 1.5234 1.104 1.1032 1.1033 1.1024 1.0984 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 8 15 14 14 16 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 12 12 25 10 10 10 11 11 27 1 1 1 14 14 29 6 6 6 13 13 15 3 3 4 5 5 6 16 16 16 34 34 35 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 31 18 16 33 33 8 9 19 9 19 19 7 10 20 10 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 13 15 32 15 32 32 4 14 14 6 17 17 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">99.829 107.14 115.6561 120.9126 116.6749 122.1053 107.6966 111.653 105.4921 112.1425 108.1881 111.3545 111.5867 106.9691 110.2974 110.5037 108.1839 109.2879 110.7591 108.8416 109.5888 109.6079 110.9446 107.0028 111.6164 107.9893 108.4973 110.2394 111.2995 107.0292 110.9934 109.6284 109.5174 110.4456 109.2619 106.9015 111.0857 109.6979 109.7166 109.2433 110.28 106.7163 111.0765 109.3233 107.8504 108.6895 109.544 110.3564 113.1615 107.6381 108.6325 112.577 106.0434 108.6518 123.866 110.9969 125.1254 121.3152 122.7946 115.8894 109.133 109.002 113.3992 107.2166 108.7864 109.1202 109.9811 104.7222 109.9127 111.296 109.4378 111.4054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 13 13 7 7 7 31 31 31 18 18 15 15 15 16 16 16 33 33 33 14 14 33 33 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 2 2 2 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 6 6 13 13 32 32 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">7 7 7 13 13 13 8 8 8 15 15 18 18 18 14 14 14 14 14 14 16 16 16 16 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">8 9 19 14 29 30 7 10 20 4 14 37 38 39 13 15 32 13 15 32 5 17 5 17 2 10 20 2 10 20 2 10 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 6 15 32 6 15 32 6 15 32 3 4 3 4 3 4 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">147.2237 -89.2485 31.8554 137.7471 -102.3155 17.697 48.6267 169.5952 -71.6493 -0.9691 -179.7799 59.0148 178.6915 -61.5376 74.9151 -160.0412 -42.5665 -111.3192 13.7246 131.1993 -1.9329 178.3985 -175.355 4.9765 -62.36 178.7546 59.149 174.4108 55.5254 -64.0802 51.215 -67.6704 172.724 -176.6548 -56.0879 60.6167 -55.6813 64.8857 -178.4097 65.7134 -173.7196 -57.015 -176.9411 -55.6149 60.0633 -55.2875 66.0387 -178.2831 63.6501 -175.0237 -59.3455 55.3111 177.5934 -65.4127 -64.7994 57.483 174.4769 177.2485 -60.4691 56.5248 55.8957 -64.9834 178.0906 -64.1154 175.0055 58.0794 177.2797 56.4006 -60.5254 -55.5567 65.5897 -177.4239 -177.3629 -56.2165 60.7699 65.3179 -173.5357 -56.5493 61.3941 -60.9359 -179.6189 -58.9195 178.7505 60.0675 -179.5671 58.1029 -60.5801 177.8984 -0.8943 -56.7086 124.4987 60.4362 -118.3565 -63.0152 53.7808 175.5492 116.6479 -126.556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.4705"
                                 y3="-0.0903"
                                 z3="-0.7843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.9043"
                                 y3="-1.8392"
                                 z3="-1.7305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.8214"
                                 y3="2.6306"
                                 z3="0.3117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.8279"
                                 y3="1.5576"
                                 z3="-1.4557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.2180"
                                 y3="-2.0744"
                                 z3="1.6927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.6225"
                                 y3="-0.9022"
                                 z3="-0.2288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.0798"
                                 y3="-0.4006"
                                 z3="0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1776"
                                 y3="-0.6353"
                                 z3="-1.0152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.4127" y3="0.7827" z3="0.9471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.5529"
                                 y3="-0.7732"
                                 z3="-0.3556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.7859"
                                 y3="0.6193"
                                 z3="1.5958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.8755"
                                 y3="0.4082"
                                 z3="0.5504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.5427"
                                 y3="0.0339"
                                 z3="0.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0309"
                                 y3="0.2457"
                                 z3="0.4138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2807"
                                 y3="1.5364"
                                 z3="-0.3579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1673"
                                 y3="-1.9676"
                                 z3="0.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7390"
                                 y3="-3.0186"
                                 z3="-0.4433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0089"
                                 y3="3.8872"
                                 z3="-0.3476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9617"
                                 y3="-1.3140"
                                 z3="0.6291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2137"
                                 y3="0.1889"
                                 z3="-1.7390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3954"
                                 y3="1.7256"
                                 z3="0.3850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.7066"
                                 y3="0.8777"
                                 z3="1.7749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.5918"
                                 y3="-1.7060"
                                 z3="0.2222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.3233"
                                 y3="-0.8746"
                                 z3="-1.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.0186"
                                 y3="1.5067"
                                 z3="2.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7674"
                                 y3="-0.2356"
                                 z3="2.2833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.9832"
                                 y3="1.3160"
                                 z3="-0.0558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.8369"
                                 y3="0.2398"
                                 z3="1.0483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4086"
                                 y3="-0.8750"
                                 z3="1.3015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.2162"
                                 y3="0.8866"
                                 z3="1.3026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.0232"
                                 y3="-1.7445"
                                 z3="-2.1308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.5514"
                                 y3="0.3693"
                                 z3="1.3730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.6269"
                                 y3="-0.9270"
                                 z3="-1.2446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.9847"
                                 y3="-3.9143"
                                 z3="0.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.6466"
                                 y3="-2.6355"
                                 z3="-0.9175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.0104"
                                 y3="-3.2872"
                                 z3="-1.2136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.0751"
                                 y3="4.0791"
                                 z3="-0.5012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.5999"
                                 y3="4.6720"
                                 z3="0.2944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.4719"
                                 y3="3.8980"
                                 z3="-1.3008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.19769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.142822 0.000000 3.722542 6.817766 0.000000 3.747772 6.668724 2.299581 0.000000 4.865924 7.018274 5.098498 4.822450 0.000000 3.245676 5.803326 3.662592 2.756463 2.328269 0.000000 1.831290 2.420381 4.948270 5.489572 5.798611 4.736202 0.000000 2.771052 1.426787 6.116925 6.408501 7.092773 5.859251 1.535690 0.000000 2.744452 3.779626 4.663268 5.817027 6.357965 5.438278 1.532041 2.538980 0.000000 4.161265 2.396787 7.256917 7.817868 8.140979 7.177680 2.530974 1.531515 2.949289 0.000000 4.142497 4.229150 6.093936 7.344005 7.504667 6.834597 2.528686 2.959961 1.527478 2.517004 0.000000 4.629682 3.760178 7.060064 8.042881 8.542417 7.651425 2.956029 2.534336 2.522500 1.523356 1.524681 0.000000 1.805304 4.617414 2.921023 3.494443 3.546590 2.464401 2.741875 4.152893 3.058406 5.266952 4.457974 5.433305 0.000000 2.793804 5.770704 2.396260 2.418950 2.903042 1.442428 4.178612 5.472355 4.507589 6.706456 5.947425 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  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="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74098 1.22745 0.97656 1.00912 1.05640 0.88685 1.79063 1.81174 1.79572 0.21206 0.20905 0.21153 0.60135 0.86790 0.66423 0.34183 0.92571 0.49166 1.13228 0.85949 0.94179 0.91334 1.11534 1.11777 1.23449 0.30897 0.37466 0.42506 1.13229 0.85937 0.94747 0.86907 1.25022 0.98888 1.21879 0.44327 0.11792 0.40228 1.13249 0.85918 0.97580 0.84117 1.02633 1.31168 1.05698 0.33710 0.44495 0.23112 1.13245 0.85926 0.97105 0.83870 1.09143 1.25047 1.06533 0.39531 0.42830 0.20964 1.15912 0.83119 0.82306 0.68797 1.14627 0.99824 0.98911 0.40923 0.16496 0.14586 1.17434 0.81401 0.71429 0.73992 0.81576 0.92399 0.88607 0.07516 0.28955 0.11064 1.17439 0.81405 0.74095 0.53982 0.89511 0.80020 0.87223 0.06114 0.02341 0.15229 1.17424 0.81420 0.72275 0.59762 0.89388 0.88609 0.90308 0.09508 0.13740 0.12582 1.17424 0.81418 0.72611 0.60845 0.87485 0.90269 0.90938 0.13128 0.14746 0.14787 1.17425 0.81422 0.72298 0.61841 0.86153 0.92573 0.89267 0.06205 0.20319 0.14331 1.17424 0.81427 0.72386 0.60455 0.90368 0.89357 0.88551 0.14455 0.14031 0.11451 1.17422 0.81412 0.71820 0.76695 0.85266 0.97732 0.86615 0.04823 0.30039 0.12189 1.17423 0.81403 0.72607 0.62115 0.88927 0.81745 0.93617 0.06151 0.02172 0.14988 1.17455 0.81390 0.80161 0.23993 0.75708 0.86893 0.84338 0.14996 0.05847 0.08688 1.17452 0.81421 0.79618 0.19822 0.76412 0.85603 0.88260 0.14398 0.10523 0.04912 1.17415 0.81427 0.72734 0.70732 0.92658 0.91211 0.92346 0.19702 0.20254 0.21583 1.17427 0.81434 0.75155 0.66032 0.98606 0.74862 0.93350 0.19443 0.08761 0.16660 0.51359 0.18342 0.52214 0.26012 0.51493 0.25710 0.52282 0.25635 0.51461 0.26725 0.51670 0.25972 0.51906 0.27214 0.51804 0.28101 0.51845 0.28211 0.51931 0.26813 0.51195 0.18543 0.51511 0.19818 0.49543 0.16579 0.50703 0.19767 0.49149 0.17285 0.50822 0.23189 0.50925 0.24478 0.51123 0.25986 0.51363 0.24251 0.51541 0.24548 0.51334 0.23939</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1875 3.6812 -0.1644</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8715</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.7554 -108.6443 -123.7558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4001 11.3644 5.5733</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7036 8.4075 -6.7040 2.4001 11.3644 5.5733</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.9416 69.2397 5.2643 -52.4824 28.5303 1.8673 12.6350 8.7339 -7.2263 -44.5380</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5832.6182 -1840.0510 -790.6198 35.5681 103.7977 -81.1201 -32.0086 3.6329 19.5273 -1334.8128 -1229.8730 -525.0608 44.8296 77.0298 -9.6513</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.426495"
                                 y3="-0.857838"
                                 z3="-0.551684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.077141"
                                 y3="-2.535248"
                                 z3="-0.123097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.306027"
                                 y3="2.180878"
                                 z3="0.817463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.308831"
                                 y3="1.735906"
                                 z3="-1.236357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.480016"
                                 y3="-2.446179"
                                 z3="0.990044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.82155"
                                 y3="-0.848397"
                                 z3="-0.551372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.057213"
                                 y3="-0.303937"
                                 z3="0.305404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.218506"
                                 y3="-1.092501"
                                 z3="-0.34031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.263105"
                                 y3="1.218866"
                                 z3="0.204884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.56496"
                                 y3="-0.674375"
                                 z3="0.279705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.62173"
                                 y3="1.632053"
                                 z3="0.827578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.78979"
                                 y3="0.852303"
                                 z3="0.177179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.777505"
                                 y3="-0.696608"
                                 z3="0.90744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.114023"
                                 y3="-0.056666"
                                 z3="0.458413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.92975"
                                 y3="1.356198"
                                 z3="-0.104818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.489168"
                                 y3="-2.010131"
                                 z3="-0.204512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.217219"
                                 y3="-2.722442"
                                 z3="-1.337342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.0798"
                                 y3="3.582573"
                                 z3="0.377888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.962607"
                                 y3="-0.629168"
                                 z3="1.359151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.229133"
                                 y3="-0.864835"
                                 z3="-1.43205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.238515"
                                 y3="1.513703"
                                 z3="-0.863431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4243"
                                 y3="1.740411"
                                 z3="0.703909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.566017"
                                 y3="-0.991495"
                                 z3="1.341232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.372751"
                                 y3="-1.233995"
                                 z3="-0.226091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.769925"
                                 y3="2.722381"
                                 z3="0.706718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.607278"
                                 y3="1.427409"
                                 z3="1.91788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.877158"
                                 y3="1.146669"
                                 z3="-0.888973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.74746"
                                 y3="1.121909"
                                 z3="0.661274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.98574"
                                 y3="-1.695346"
                                 z3="1.319751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.301293"
                                 y3="-0.059129"
                                 z3="1.669353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.141678"
                                 y3="-2.77862"
                                 z3="-0.366163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.746504"
                                 y3="0.003748"
                                 z3="1.368973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.877791"
                                 y3="-0.448633"
                                 z3="-1.492534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-3.764275"
                                 y3="-3.7177"
                                 z3="-1.489229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.268351"
                                 y3="-2.883436"
                                 z3="-1.043617">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.189297"
                                 y3="-2.169954"
                                 z3="-2.291888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.041802"
                                 y3="4.058241"
                                 z3="0.125898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.606179"
                                 y3="4.07234"
                                 z3="1.239502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.42064"
                                 y3="3.597247"
                                 z3="-0.50577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.19769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.165962 0.000000 3.756327 6.506817 0.000000 3.831226 6.963534 2.328475 0.000000 4.490054 6.651566 5.115240 4.880407 0.000000 3.248058 6.150076 3.653359 2.722261 2.315697 0.000000 1.923706 2.490505 4.212825 5.059677 5.976524 4.983254 0.000000 2.809817 1.465840 5.703231 6.273295 6.962218 6.048669 1.545115 0.000000 2.873714 3.855334 3.746922 4.821526 6.858023 5.540687 1.539943 2.559774 0.000000 4.225135 2.416341 6.550584 7.440222 8.268344 7.435153 2.535090 1.540191 2.981358 0.000000 4.279187 4.308916 4.958235 6.280300 8.191042 7.040595 2.543312 2.991613 1.550591 2.551364 0.000000 4.742802 3.807734 6.271687 7.291726 8.940382 7.832985 2.969901 2.553232 2.553286 1.546546 1.547706 0.000000 1.898592 4.393279 2.927005 3.585798 3.220464 2.515808 2.924425 4.204962 3.661685 5.379264 4.978183 5.824704 0.000000 2.848930 5.781843 2.405905 2.474573 2.803274 1.465299 4.181359 5.490607 4.566236 6.709867 5.990568 6.969071 1.548364 0.000000 3.263975 6.341344 1.385544 1.252303 4.249720 2.419701 4.338225 5.705796 4.206520 6.815595 5.635990 6.744305 2.562488 1.532113 0.000000 4.096428 6.587776 4.834780 4.060874 1.271686 1.384071 5.825243 6.771512 6.609287 8.178490 8.055779 8.768145 3.211681 2.479218 3.711320 0.000000 5.065381 7.397102 6.095964 4.850671 2.456932 2.465296 6.922158 7.677290 7.739959 9.161664 9.224837 9.808098 4.579812 3.841163 4.836003 1.523400 0.000000 4.780196 7.413426 1.486322 2.743444 6.517793 4.850846 4.995104 6.391209 4.097812 7.070684 5.109905 6.476631 4.322406 3.784198 2.431494 6.117400 7.248353 0.000000 2.462360 2.659396 4.344393 5.529504 5.749775 5.156191 1.106846 2.163360 2.199514 2.817710 2.854536 3.403642 2.777913 4.214023 4.608179 5.837289 7.059965 5.287521 0.000000 2.937665 2.127614 5.907991 6.121372 7.306153 6.114460 2.169504 1.115276 2.820385 2.179637 3.390354 2.823798 4.642699 5.725059 5.771360 6.924891 7.675143 6.451528 3.074155 0.000000 3.000802 4.200643 3.979234 4.568020 7.198447 5.592955 2.168609 2.833079 1.108527 3.392167 2.187876 2.833607 4.137371 4.812267 4.239662 6.757066 7.736021 4.102720 3.099660 2.638578 0.000000 3.053363 4.658013 2.767957 4.207246 6.454589 5.128830 2.176866 3.512116 1.106630 3.984331 2.203573 3.520327 3.290658 3.976113 3.471499 6.247716 7.477332 3.125759 2.516748 3.821917 1.780702 0.000000 4.553749 2.596957 6.694713 7.832382 8.184014 7.627487 2.799959 2.157214 3.388271 1.107883 2.835229 2.191959 5.369204 6.802661 7.056748 8.265164 9.344311 7.329759 2.628563 3.081297 4.068639 4.211873 0.000000 4.971212 2.640775 7.573403 8.297448 9.017752 8.209814 3.484291 2.161906 3.983988 1.105228 3.520018 2.203431 6.276887 7.609627 7.749214 8.895867 9.768207 8.074622 3.808922 2.487110 4.216572 5.030135 1.779361 0.000000 5.057673 5.367607 5.105954 6.457549 8.908194 7.601366 3.500434 3.994202 2.186984 3.514594 1.106970 2.194932 5.692880 6.511957 5.917037 8.713291 9.880219 4.936384 3.863282 4.211282 2.504293 2.542878 3.850876 4.369450 0.000000 4.630170 4.488796 5.091090 6.711537 8.129902 7.253022 2.828487 3.405953 2.187383 2.831655 1.109435 2.181541 4.975817 6.088169 5.895341 8.165830 9.436126 5.383772 2.691957 4.076691 3.101073 2.517358 2.665108 3.846632 1.780539 0.000000 4.892874 4.169310 6.497175 7.218470 9.288790 7.960173 3.388641 2.840077 2.834609 2.186202 2.181341 1.109489 6.212888 7.220808 6.855129 8.968238 9.893369 6.559262 4.086841 2.656514 2.664170 3.848640 3.105216 2.520434 2.501012 3.093515 0.000000 5.805457 4.595720 7.134247 8.299507 9.898770 8.875840 3.972103 3.507476 3.515454 2.184156 2.192403 1.106420 6.778109 7.951924 7.718894 9.791555 10.865924 7.262689 4.228287 3.830291 3.845897 4.367388 2.514881 2.545213 2.544449 2.500553 1.778006 0.000000 2.489598 4.392522 3.921733 4.478588 2.625618 2.754745 3.496353 4.560144 4.504504 5.738846 5.704612 6.415040 1.100382 2.167993 3.497495 2.947816 4.307844 5.362124 3.135449 5.101697 5.045801 4.241695 5.596237 6.559945 6.519852 5.586159 6.879614 7.328472 0.000000 2.469942 4.556079 2.598623 3.961756 4.032834 3.450545 2.735477 4.182772 3.217775 5.098045 4.354169 5.382974 1.101667 2.179993 2.793332 4.180948 5.609628 3.941567 2.355082 4.767784 3.916557 2.673592 4.966656 6.096539 5.023771 4.189091 5.900452 6.244876 1.807732 0.000000 2.581797 0.996695 6.155019 6.398844 5.792518 5.328573 2.565578 2.000805 4.039892 3.273727 4.803083 4.526733 3.805058 5.118588 5.808747 5.685344 6.432878 7.169121 2.762049 2.445658 4.322116 4.699077 3.462142 3.584036 5.836374 5.005548 4.812907 5.410306 3.714369 4.184144 0.000000 3.807778 6.525919 2.668152 3.159062 2.585299 2.102263 4.929660 6.301171 5.284676 7.423198 6.595369 7.676988 2.140204 1.110316 2.160617 2.661412 4.113302 4.070397 4.751463 6.656456 5.666922 4.566609 7.379989 8.366513 7.091783 6.534421 8.032734 8.596426 2.447373 2.464395 5.886136 0.000000 3.459907 6.456821 3.836778 2.271905 3.242847 1.024090 5.254311 6.237549 5.664857 7.654172 7.208047 7.954381 3.198839 2.131473 2.466162 2.114488 2.643550 4.793941 5.620868 6.121389 5.515716 5.303231 7.983433 8.384039 7.686622 7.563503 7.940310 9.027760 3.611523 4.097266 5.647356 2.900018 0.000000 5.159492 7.075979 6.793897 5.650140 2.800779 3.162468 6.983137 7.547908 7.973018 9.042517 9.409597 9.840420 4.877685 4.463162 5.570145 2.154524 1.103978 7.999157 7.102779 7.553136 7.987033 7.843605 9.210725 9.552463 10.151896 9.613549 9.934624 10.886670 4.438529 5.945925 6.084688 4.801494 3.387132 0.000000 6.064349 8.403323 6.694096 5.489466 2.743194 3.220331 7.882738 8.702231 8.666630 10.164898 10.145174 10.798718 5.362513 4.494054 5.477418 2.152267 1.103210 7.834150 7.946180 8.742589 8.701744 8.320180 10.294743 10.799169 10.778650 10.301973 10.917739 11.844726 5.033669 6.325235 7.441671 4.529474 3.441594 1.776742 0.000000 5.104458 7.591983 6.075447 4.461618 3.369044 2.578108 7.017608 7.735961 7.703990 9.245911 9.230301 9.790523 4.903751 4.041894 4.724677 2.207456 1.103259 7.063161 7.317788 7.581277 7.544971 7.468482 9.552164 9.827323 9.812022 9.562936 9.755448 10.876427 4.850975 5.938315 6.645309 4.495390 2.306937 1.794553 1.797664 0.000000 5.542512 8.351029 2.131694 2.705603 6.717343 5.014160 5.988551 7.376878 5.157569 8.128384 6.201156 7.546610 4.981752 4.128952 2.714190 6.247334 7.269881 1.102364 6.287130 7.378796 5.076865 4.209548 8.404769 9.116318 5.991497 6.484179 7.574907 8.341539 5.970286 4.729098 8.030336 4.298925 4.861082 8.126550 7.743725 7.017681 0.000000 5.346159 7.686595 2.060469 3.806288 7.128272 5.685838 5.207495 6.618127 4.176786 7.084716 4.898969 6.372884 4.783564 4.464570 3.307033 6.884276 8.114727 1.098439 5.358839 6.798714 4.365918 3.138088 7.239087 8.127285 4.610481 5.020864 6.569394 7.029091 5.780719 4.164945 7.554107 4.599043 5.750082 8.837662 8.679361 8.017212 1.816955 0.000000 4.535143 7.070248 2.130952 2.750203 6.936875 5.052741 4.692227 5.938391 3.655710 6.612105 4.688343 5.928720 4.534502 4.141047 2.731387 6.399165 7.419163 1.102524 5.198113 5.838580 3.397084 2.883568 7.023867 7.548675 4.449309 5.177489 5.849687 6.747944 5.627024 4.256112 6.872892 4.673065 4.835333 8.102810 8.111032 7.117134 1.799913 1.818272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5225112 0.2123161 0.1638132</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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 59093 LenC2= 10466 LenP2D= 32491.</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= 230 RedAO= T EigKep= 1.93D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 220 220 221 222 222 MxSgAt= 39 MxSgA2= 39.</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">-1221.99499815953</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.90721080648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087787353049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.31444246287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407231656393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.23885366622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075588796656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.42645645312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187602786899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46126622042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034809767310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46186280003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000596579602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46230445231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441652282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46233018522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025732912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263206845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301883232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263210726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263249079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263265531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263271319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263271592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263271596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263271602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.46263271599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1222.46263272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218690178101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.966721048574e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.978584377494e+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=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   939524096 MDV=   586481114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481114 LenY=   586427773</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=  26565 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">4.67199255e-01 1.44829020e+00 -6.46786024e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 8 8 8 7 6 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009274102 0.001897826 -0.042104595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012921882 -0.025106563 -0.007930055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008332496 -0.009245250 0.022158644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017183420 0.006949474 -0.034613465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003449656 0.006445619 0.055379329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003253849 0.001810853 -0.005206236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014940686 0.011917628 0.015029387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003703487 0.005370550 0.009326129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009236912 0.001250409 0.007325879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002034355 -0.004809587 -0.002537045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004863035 0.000858497 0.001016014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003397863 0.001570135 0.001566982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010945475 0.004725063 0.026343324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000837395 -0.000934572 0.009453599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007738005 -0.022961242 0.012119949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001482415 -0.000801698 -0.044715349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417109 -0.007069972 -0.003482914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655662 0.023641047 -0.007926981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002245687 -0.006570957 0.002705343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382168 0.014003782 -0.001086045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002420698 0.003932951 -0.005549450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009530141 0.000644119 0.002124007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003374446 -0.005893828 0.003297849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001837921 -0.000806324 -0.006579754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502067 0.005407682 0.004998036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326079 -0.006058441 0.004851835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001025900 0.007274512 -0.003697809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006969729 -0.000525050 0.001812941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002371597 -0.004834922 0.003540380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003194557 0.005259464 0.003272160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016958029 -0.003629497 -0.008844595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001336717 -0.001287199 0.009326010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134528 0.001414329 -0.005085195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001580638 -0.002617024 0.002349114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006261282 0.000309290 -0.005134058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002214391 -0.002751800 -0.007493126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005534843 0.001066125 -0.004646365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002890361 -0.000156296 0.005950217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238775 0.000310866 -0.007314090</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055379329</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011317561</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">-1222.48895570863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898151907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025810443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898140117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898159690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898161896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898162588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898162605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898162610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48898162606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1222.48898163</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">1.217432920600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.959384468415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.975816859760e+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=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   939524096 MDV=   586481114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481114 LenY=   586427773</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=  26565 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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-88.081751 -18.831099 -18.784121 -18.746467 -18.732144 -14.032257 -10.051284 -10.005001 -9.975605 -9.968015 -9.950556 -9.936943 -9.936423 -9.904331 -9.903174 -9.900757 -9.897838 -9.892558 -7.682524 -5.705691 -5.701084 -5.691906 -1.032967 -0.955893 -0.946793 -0.918258 -0.854476 -0.764777 -0.741910 -0.704350 -0.679632 -0.671003 -0.665472 -0.632466 -0.585863 -0.550209 -0.544949 -0.537278 -0.521995 -0.505341 -0.483062 -0.456643 -0.452189 -0.438064 -0.425856 -0.424578 -0.413943 -0.410107 -0.404121 -0.399966 -0.395586 -0.388401 -0.380382 -0.368844 -0.356722 -0.355088 -0.348091 -0.340207 -0.335409 -0.330117 -0.323555 -0.313547 -0.310177 -0.295004 -0.292195 -0.284114 -0.279493 -0.271180 -0.256765 -0.253396 -0.226010 -0.211105 -0.205628 -0.197071 -0.067438 -0.025865 -0.004199 0.006626 0.021471 0.057514 0.065063 0.069868 0.085711 0.100946 0.103438 0.107550 0.112594 0.113591 0.123953 0.127115 0.128736 0.138577 0.141078 0.147472 0.149244 0.154301 0.161142 0.163692 0.165909 0.169486 0.176493 0.179990 0.184099 0.185463 0.192619 0.196755 0.207551 0.212363 0.213672 0.220797 0.224377 0.234285 0.241898 0.249231 0.251246 0.264167 0.269695 0.273315 0.288186 0.289750 0.301688 0.303388 0.313959 0.317130 0.324204 0.334453 0.340982 0.347078 0.361602 0.366958 0.377220 0.382801 0.390474 0.396866 0.407831 0.415347 0.420326 0.429465 0.451698 0.457685 0.467436 0.473838 0.477608 0.484378 0.497206 0.503618 0.509392 0.513524 0.565406 0.579681 0.598265 0.610346 0.616623 0.632430 0.635766 0.667338 0.682007 0.693350 0.713282 0.720936 0.751386 0.761734 0.771069 0.784136 0.814550 0.822343 0.837536 0.843690 0.849144 0.855495 0.872634 0.911501 0.931892 0.938101 0.951983 0.960039 0.967932 0.990054 1.001855 1.010303 1.012371 1.039214 1.045226 1.056705 1.072343 1.083250 1.094140 1.106220 1.111743 1.120695 1.133081 1.140099 1.152036 1.159859 1.178172 1.207070 1.238340 1.275824 1.286668 1.305824 1.328272 1.404614 1.434028 1.481520 1.644059 1.674433 1.722584 1.747780 5.156048 5.210902 5.322552 7.466668 22.371498 22.408703 22.444781 22.489609 22.570897 22.574654 22.592737 22.609452 22.615661 22.653279 22.668209 22.683639 31.478429 41.489299 41.522575 41.545950 41.552060 191.712694</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">121.096219 29.115847 29.116996 29.118037 29.117849 22.045213 15.956572 15.959065 15.957726 15.958355 15.960076 15.956637 15.957788 15.957344 15.955213 15.958310 15.958523 15.956964 18.393125 17.453366 17.460825 17.472508 2.488609 2.756266 2.473679 2.489237 2.129827 1.477491 1.591093 1.659056 1.587154 1.505943 1.554117 1.748869 1.667475 1.457566 1.583088 1.803529 1.654583 1.096553 1.579237 1.304133 1.477984 1.678289 1.724633 1.439055 1.227899 1.437838 1.131931 1.075894 1.120150 1.155476 1.430533 1.312197 1.551205 1.303247 1.406998 2.143201 1.506884 1.367616 1.961538 1.284570 1.484294 1.404149 1.665519 1.314583 2.222668 1.784810 1.766618 2.367518 2.008254 2.195764 2.250162 2.024920 2.300041 2.075149 1.893868 2.197043 1.995095 1.429526 1.540068 1.210894 1.223298 1.260566 1.133846 1.285383 1.297024 1.266289 1.361742 1.526099 1.321721 1.119702 1.854321 1.230663 1.238027 1.390384 1.464782 1.368863 1.664591 1.239514 1.490927 1.474462 1.493538 1.516822 1.424367 1.354047 1.432641 1.406416 1.496757 1.664708 1.486915 1.715799 1.545059 1.539466 1.366741 1.647268 1.383826 1.520106 1.740044 1.699540 1.771350 1.672895 1.874302 1.545310 1.452167 1.740418 1.477366 1.791356 1.530015 1.963456 1.879422 1.644380 2.487171 1.893433 2.069819 1.711571 1.879181 2.254228 2.206822 2.252476 2.612235 2.640964 2.470888 2.517384 2.233075 2.894269 2.952614 2.366312 2.214137 1.929550 2.399429 2.348463 2.201694 2.344758 2.245032 2.240997 2.367183 2.310117 2.529954 2.552523 2.576724 2.470158 2.517311 2.664315 2.563536 2.825685 2.770907 2.819330 2.914280 2.958210 2.857674 2.837399 2.867564 2.959853 2.912644 3.003250 3.062623 2.784929 2.947466 2.968996 2.970778 2.717646 2.718536 2.646152 2.709555 2.766079 2.742429 2.620639 2.923845 2.905487 2.763052 2.779122 2.774607 2.622066 2.745164 2.685452 2.753729 2.967403 3.063753 2.911925 2.799116 3.004686 3.010967 3.528088 5.116075 5.122556 5.359918 4.911531 13.885083 13.847032 13.862546 29.750479 57.407116 57.405461 57.420087 57.391009 57.404443 57.410535 57.412130 57.385978 57.382398 57.369605 57.381717 57.387825 80.074465 105.848614 105.840906 105.847069 105.846288 495.255734</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.217432920600D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8648.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 14:00:38 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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O O N C 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.179242 -0.423196 -0.229565 -0.216822 -0.241925 -0.355006 -0.543737 -0.073598 -0.350152 -0.436513 -0.418325 -0.399063 -0.640144 -0.211474 0.205324 0.215784 -0.800619 -0.517307 0.302990 0.217737 0.227974 0.220823 0.218141 0.223579 0.208799 0.200953 0.199434 0.212558 0.302619 0.286710 0.338785 0.295304 0.335660 0.259895 0.245974 0.228915 0.243863 0.239110 0.247271</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.03226 -10.05128 -10.00500 -9.97560 -9.96801 -9.95056 -9.93694 -9.93642 -9.90433 -9.90317 -9.90076 -9.89784 -9.89256 -7.68252 -5.70569 -5.70108 -5.69191 -1.03297 -0.95589 -0.94679 -0.91826 -0.85448 -0.76478 -0.74191 -0.70435 -0.67963 -0.67100 -0.66547 -0.63247 -0.58586 -0.55021 -0.54495 -0.53728 -0.52200 -0.50534 -0.48306 -0.45664 -0.45219 -0.43806 -0.42586 -0.42458 -0.41394 -0.41011 -0.40412 -0.39997 -0.39559 -0.38840 -0.38038 -0.36884 -0.35672 -0.35509 -0.34809 -0.34021 -0.33541 -0.33012 -0.32356 -0.31355 -0.31018 -0.29500 -0.29219 -0.28411 -0.27949 -0.27118 -0.25677 -0.25340 -0.22601 -0.21111 -0.20563 -0.19707</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.06744 -0.02586 -0.00420 0.00663 0.02147 0.05751 0.06506 0.06987 0.08571 0.10095 0.10344 0.10755 0.11259 0.11359 0.12395 0.12712 0.12874 0.13858 0.14108 0.14747 0.14924 0.15430 0.16114 0.16369 0.16591 0.16949 0.17649 0.17999 0.18410 0.18546 0.19262 0.19675 0.20755 0.21236 0.21367 0.22080 0.22438 0.23429 0.24190 0.24923 0.25125 0.26417 0.26969 0.27332 0.28819 0.28975 0.30169 0.30339 0.31396 0.31713 0.32420 0.33445 0.34098 0.34708 0.36160 0.36696 0.37722 0.38280 0.39047 0.39687 0.40783 0.41535 0.42033 0.42946 0.45170 0.45768 0.46744 0.47384 0.47761 0.48438 0.49721 0.50362 0.50939 0.51352 0.56541 0.57968 0.59827 0.61035 0.61662 0.63243 0.63577 0.66734 0.68201 0.69335 0.71328 0.72094 0.75139 0.76173 0.77107 0.78414 0.81455 0.82234 0.83754 0.84369 0.84914 0.85550 0.87263 0.91150 0.93189 0.93810 0.95198 0.96004 0.96793 0.99005 1.00186 1.01030 1.01237 1.03921 1.04523 1.05671 1.07234 1.08325 1.09414 1.10622 1.11174 1.12069 1.13308 1.14010 1.15204 1.15986 1.17817 1.20707 1.23834 1.27582 1.28667 1.30582 1.32827 1.40461 1.43403 1.48152 1.64406 1.67443 1.72258 1.74778 5.15605 5.21090 5.32255 7.46667 22.37150 22.40870 22.44478 22.48961 22.57090 22.57465 22.59274 22.60945 22.61566 22.65328 22.66821 22.68364 31.47843 41.48930 41.52258 41.54595 41.55206 191.71269</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  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="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">0.74105 1.22734 0.97800 1.00808 1.06476 0.89976 1.78946 1.80977 1.79566 0.21258 0.20950 0.21202 0.58076 0.83965 0.65565 0.37639 0.91400 0.55976 1.13236 0.85944 0.94440 0.92661 1.10390 1.00978 1.32288 0.31892 0.31099 0.51216 1.13240 0.85928 0.95099 0.89515 1.21875 1.00889 1.18977 0.42443 0.19303 0.39361 1.13254 0.85915 0.97672 0.85753 1.05449 1.26785 1.05314 0.37416 0.41870 0.24444 1.13251 0.85922 0.97092 0.86410 1.13000 1.19824 1.05102 0.41479 0.41512 0.24561 1.15917 0.83114 0.82664 0.70338 1.10458 1.02021 0.98839 0.37784 0.20083 0.18126 1.17447 0.81399 0.71682 0.74303 0.78715 0.88647 0.89368 0.10891 0.15500 0.23542 1.17446 0.81407 0.73949 0.54215 0.88820 0.71961 0.92890 0.05058 -0.00750 0.18345 1.17430 0.81417 0.72310 0.62328 0.88919 0.85079 0.91656 0.11126 0.06251 0.18486 1.17428 0.81420 0.72578 0.62002 0.87424 0.87445 0.91607 0.13591 0.08127 0.20336 1.17430 0.81425 0.72283 0.62879 0.84861 0.90601 0.89767 0.05648 0.17394 0.17270 1.17430 0.81429 0.72214 0.62701 0.89217 0.85606 0.90727 0.14042 0.07484 0.18432 1.17435 0.81415 0.71910 0.78148 0.82864 0.95995 0.84665 0.07852 0.28157 0.14516 1.17431 0.81407 0.73177 0.59680 0.89236 0.82797 0.89025 0.06830 0.04037 0.10230 1.17464 0.81391 0.80367 0.27261 0.73255 0.88223 0.81598 0.14676 0.06283 0.07655 1.17459 0.81423 0.79663 0.22688 0.77173 0.81808 0.87851 0.12713 0.09661 0.03389 1.17419 0.81433 0.72640 0.71360 0.92341 0.92555 0.89007 0.21854 0.21730 0.16774 1.17437 0.81431 0.75236 0.67879 0.97459 0.68746 0.96585 0.20091 0.06971 0.18563 0.51021 0.21781 0.51470 0.28824 0.51080 0.27975 0.51440 0.26014 0.51068 0.27959 0.51251 0.26277 0.51431 0.28280 0.51287 0.29059 0.51299 0.29156 0.51460 0.27660 0.50679 0.17879 0.50814 0.21756 0.47960 0.18563 0.50241 0.20371 0.48271 0.17310 0.50356 0.24217 0.50383 0.24322 0.51010 0.27166 0.50930 0.24106 0.51262 0.25037 0.50930 0.24133</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O O N C 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.125830 -0.441454 -0.266281 -0.238710 -0.281524 -0.393449 -0.514951 -0.033400 -0.350025 -0.419583 -0.395593 -0.392821 -0.629561 -0.138505 0.218257 0.261728 -0.771115 -0.503993 0.271985 0.197053 0.209454 0.225460 0.209729 0.224721 0.202892 0.196541 0.195455 0.208809 0.314421 0.274301 0.334773 0.293880 0.344193 0.254276 0.252944 0.218247 0.249636 0.237010 0.249374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.81538436e-01 1.92028549e+00 -1.98972249e-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">0.4614 4.8809 -0.5057</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9287</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.8623 -116.3393 -117.5773</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4732 7.4570 11.0355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2693 1.2536 0.0157 6.4732 7.4570 11.0355</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.2735 116.7006 -5.2689 -34.9962 55.5627 -35.8995 -3.6146 10.8284 -15.1338 -36.1372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5795.6308 -2138.3039 -502.0390 -160.2230 -47.5181 -281.3301 -26.2149 -172.2558 -110.0843 -1511.8270 -1074.0990 -490.9290 96.1215 -6.8035 -92.1859</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">-1222.4889816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.517E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.697E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.943724,0.9320513,0.0116728,4.8126591,5.5440707,8.204632</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1815384 1.9202855 -0.1989722</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.42649494"
                        y3="-0.85783773"
                        z3="-0.55168365">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003567 -0.000015307 0.000004956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006893 0.000005777 0.000000134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017781 -0.000008329 0.000003671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004197 -0.000004442 0.000002293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015917 -0.000011360 -0.000004249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005111 0.000003133 -0.000001298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013967 0.000010718 -0.000000525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003890 0.000002370 0.000001412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000371 0.000001829 -0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001552 0.000014172 0.000000180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000017 0.000007100 -0.000002889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003925 0.000013741 -0.000002194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005893 0.000003968 -0.000002362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005779 -0.000001541 0.000002004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020399 -0.000013761 -0.000006932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015047 -0.000000471 0.000011508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002923 -0.000011537 -0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019112 0.000009238 0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000331 0.000004390 -0.000001863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000571 0.000005232 -0.000002235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005239 0.000002109 -0.000000655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002230 -0.000002745 0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002043 0.000006950 -0.000001078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002334 0.000009390 -0.000002202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005113 0.000007267 -0.000000721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002252 0.000007462 -0.000000480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001785 0.000008136 0.000001242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001142 0.000009515 0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002311 -0.000003534 -0.000003128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000935 -0.000005895 0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000881 0.000001197 -0.000004643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002358 -0.000006295 0.000003451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006690 -0.000008112 0.000000696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005859 -0.000008583 0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008623 -0.000010412 -0.000001194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005102 -0.000011295 -0.000002041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005679 -0.000006216 -0.000004575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009992 -0.000002589 0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001580 -0.000001269 0.000002843</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.07714106"
                        y3="-2.5352484"
                        z3="-0.12309733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3060267"
                        y3="2.18087824"
                        z3="0.81746347"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.30883098"
                        y3="1.73590576"
                        z3="-1.23635725"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.48001611"
                        y3="-2.44617929"
                        z3="0.99004386"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.82154953"
                        y3="-0.84839681"
                        z3="-0.5513724"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05721288"
                        y3="-0.30393745"
                        z3="0.30540403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.21850562"
                        y3="-1.0925007"
                        z3="-0.34031035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26310539"
                        y3="1.21886572"
                        z3="0.20488395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.56496046"
                        y3="-0.67437502"
                        z3="0.27970503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.62172958"
                        y3="1.63205288"
                        z3="0.82757833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.7897901"
                        y3="0.85230298"
                        z3="0.17717933"/>
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                        x3="-0.77750459"
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                        x3="-2.11402252"
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                        x3="-1.9297496"
                        y3="1.35619754"
                        z3="-0.10481784"/>
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                        z3="-0.20451188"/>
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                        z3="-1.337342"/>
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                        x3="-1.07980029"
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                        y3="1.51370343"
                        z3="-0.86343148"/>
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                        y3="2.72238059"
                        z3="0.70671751"/>
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                        id="a26"
                        x3="3.60727793"
                        y3="1.42740931"
                        z3="1.91787973"/>
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                        id="a27"
                        x3="4.877158"
                        y3="1.14666915"
                        z3="-0.88897306"/>
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                        id="a28"
                        x3="5.74745964"
                        y3="1.12190886"
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                        id="a29"
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                        y3="-1.6953461"
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                        id="a30"
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                        y3="-0.05912924"
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                        id="a31"
                        x3="2.14167825"
                        y3="-2.77861956"
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                        id="a32"
                        x3="-2.74650426"
                        y3="0.0037481"
                        z3="1.36897274"/>
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                        id="a33"
                        x3="-2.87779138"
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                        x3="-3.76427509"
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                        z3="-1.48922871"/>
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                        id="a35"
                        x3="-5.26835134"
                        y3="-2.88343646"
                        z3="-1.04361743"/>
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                        id="a36"
                        x3="-4.18929676"
                        y3="-2.16995431"
                        z3="-2.29188775"/>
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                        id="a37"
                        x3="-2.04180163"
                        y3="4.05824144"
                        z3="0.1258981"/>
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                        id="a38"
                        x3="-0.60617916"
                        y3="4.07233989"
                        z3="1.23950245"/>
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                        id="a39"
                        x3="-0.42064002"
                        y3="3.59724687"
                        z3="-0.50576984"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.19769999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132856</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21NO4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="-0.85784"
                        z3="-0.55168"/>
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                        x3="3.07714"
                        y3="-2.53525"
                        z3="-0.1231"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.30603"
                        y3="2.18088"
                        z3="0.81746"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.30883"
                        y3="1.73591"
                        z3="-1.23636"/>
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                        id="a5"
                        x3="-3.48002"
                        y3="-2.44618"
                        z3="0.99004"/>
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                        x3="-2.82155"
                        y3="-0.8484"
                        z3="-0.55137"/>
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                        x3="2.05721"
                        y3="-0.30394"
                        z3="0.3054"/>
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                        id="a8"
                        x3="3.21851"
                        y3="-1.0925"
                        z3="-0.34031"/>
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                        id="a9"
                        x3="2.2631"
                        y3="1.21887"
                        z3="0.20488"/>
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                        id="a10"
                        x3="4.56496"
                        y3="-0.67438"
                        z3="0.27971"/>
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                        id="a11"
                        x3="3.62173"
                        y3="1.63205"
                        z3="0.82758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.78979"
                        y3="0.8523"
                        z3="0.17718"/>
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                        id="a13"
                        x3="-0.77751"
                        y3="-0.69661"
                        z3="0.90744"/>
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                        id="a14"
                        x3="-2.11402"
                        y3="-0.05667"
                        z3="0.45841"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.92975"
                        y3="1.3562"
                        z3="-0.10482"/>
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                        id="a16"
                        x3="-3.48917"
                        y3="-2.01013"
                        z3="-0.20451"/>
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                        id="a17"
                        x3="-4.21722"
                        y3="-2.72244"
                        z3="-1.33734"/>
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                        id="a18"
                        x3="-1.0798"
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                        z3="0.37789"/>
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                        x3="1.96261"
                        y3="-0.62917"
                        z3="1.35915"/>
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                        id="a20"
                        x3="3.22913"
                        y3="-0.86484"
                        z3="-1.43205"/>
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                        id="a21"
                        x3="2.23852"
                        y3="1.5137"
                        z3="-0.86343"/>
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                        id="a22"
                        x3="1.4243"
                        y3="1.74041"
                        z3="0.70391"/>
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                        id="a23"
                        x3="4.56602"
                        y3="-0.9915"
                        z3="1.34123"/>
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                        id="a24"
                        x3="5.37275"
                        y3="-1.2340"
                        z3="-0.22609"/>
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                        id="a25"
                        x3="3.76993"
                        y3="2.72238"
                        z3="0.70672"/>
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                        x3="3.60728"
                        y3="1.42741"
                        z3="1.91788"/>
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                        x3="4.87716"
                        y3="1.14667"
                        z3="-0.88897"/>
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                        y3="1.12191"
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                        x3="-0.30129"
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                        x3="2.14168"
                        y3="-2.77862"
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                        id="a32"
                        x3="-2.7465"
                        y3="0.00375"
                        z3="1.36897"/>
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                        x3="-2.87779"
                        y3="-0.44863"
                        z3="-1.49253"/>
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                        id="a34"
                        x3="-3.76428"
                        y3="-3.7177"
                        z3="-1.48923"/>
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                        id="a35"
                        x3="-5.26835"
                        y3="-2.88344"
                        z3="-1.04362"/>
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                        id="a36"
                        x3="-4.1893"
                        y3="-2.16995"
                        z3="-2.29189"/>
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                        id="a37"
                        x3="-2.0418"
                        y3="4.05824"
                        z3="0.1259"/>
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                        id="a38"
                        x3="-0.60618"
                        y3="4.07234"
                        z3="1.2395"/>
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                        id="a39"
                        x3="-0.42064"
                        y3="3.59725"
                        z3="-0.50577"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.19769999999983</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;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-11756.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=000132856-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">000132856</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 16 14 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 2 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000349 0.000073 0.084776 0.027654</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.524142e-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">1543.6456907411</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.426495"
                                 y3="-0.857838"
                                 z3="-0.551684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.077141"
                                 y3="-2.535248"
                                 z3="-0.123097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.306027"
                                 y3="2.180878"
                                 z3="0.817463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.308831"
                                 y3="1.735906"
                                 z3="-1.236357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.480016"
                                 y3="-2.446179"
                                 z3="0.990044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.82155"
                                 y3="-0.848397"
                                 z3="-0.551372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.057213"
                                 y3="-0.303937"
                                 z3="0.305404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.218506"
                                 y3="-1.092501"
                                 z3="-0.34031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.263105"
                                 y3="1.218866"
                                 z3="0.204884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.56496"
                                 y3="-0.674375"
                                 z3="0.279705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.62173"
                                 y3="1.632053"
                                 z3="0.827578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.78979"
                                 y3="0.852303"
                                 z3="0.177179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.777505"
                                 y3="-0.696608"
                                 z3="0.90744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.114023"
                                 y3="-0.056666"
                                 z3="0.458413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.92975"
                                 y3="1.356198"
                                 z3="-0.104818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.489168"
                                 y3="-2.010131"
                                 z3="-0.204512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.217219"
                                 y3="-2.722442"
                                 z3="-1.337342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.0798"
                                 y3="3.582573"
                                 z3="0.377888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.962607"
                                 y3="-0.629168"
                                 z3="1.359151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.229133"
                                 y3="-0.864835"
                                 z3="-1.43205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.238515"
                                 y3="1.513703"
                                 z3="-0.863431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4243"
                                 y3="1.740411"
                                 z3="0.703909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.566017"
                                 y3="-0.991495"
                                 z3="1.341232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.372751"
                                 y3="-1.233995"
                                 z3="-0.226091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.769925"
                                 y3="2.722381"
                                 z3="0.706718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.607278"
                                 y3="1.427409"
                                 z3="1.91788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.877158"
                                 y3="1.146669"
                                 z3="-0.888973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.74746"
                                 y3="1.121909"
                                 z3="0.661274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.98574"
                                 y3="-1.695346"
                                 z3="1.319751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.301293"
                                 y3="-0.059129"
                                 z3="1.669353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.141678"
                                 y3="-2.77862"
                                 z3="-0.366163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.746504"
                                 y3="0.003748"
                                 z3="1.368973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.877791"
                                 y3="-0.448633"
                                 z3="-1.492534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.764275"
                                 y3="-3.7177"
                                 z3="-1.489229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.268351"
                                 y3="-2.883436"
                                 z3="-1.043617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.189297"
                                 y3="-2.169954"
                                 z3="-2.291888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.041802"
                                 y3="4.058241"
                                 z3="0.125898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.606179"
                                 y3="4.07234"
                                 z3="1.239502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.42064"
                                 y3="3.597247"
                                 z3="-0.50577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.19769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.165962 0.000000 3.756327 6.506816 0.000000 3.831226 6.963533 2.328474 0.000000 4.490054 6.651566 5.115239 4.880407 0.000000 3.248059 6.150077 3.653358 2.722261 2.315696 0.000000 1.923707 2.490505 4.212825 5.059677 5.976524 4.983255 0.000000 2.809817 1.465839 5.703231 6.273296 6.962218 6.048670 1.545115 0.000000 2.873714 3.855334 3.746922 4.821525 6.858022 5.540687 1.539943 2.559774 0.000000 4.225134 2.416341 6.550583 7.440222 8.268344 7.435153 2.535090 1.540190 2.981358 0.000000 4.279188 4.308916 4.958236 6.280300 8.191042 7.040596 2.543312 2.991613 1.550591 2.551364 0.000000 4.742802 3.807733 6.271687 7.291725 8.940382 7.832986 2.969901 2.553231 2.553287 1.546546 1.547706 0.000000 1.898593 4.393279 2.927005 3.585798 3.220464 2.515808 2.924425 4.204963 3.661685 5.379264 4.978183 5.824704 0.000000 2.848930 5.781843 2.405905 2.474573 2.803273 1.465298 4.181359 5.490608 4.566236 6.709867 5.990569 6.969071 1.548364 0.000000 3.263975 6.341344 1.385543 1.252302 4.249720 2.419702 4.338226 5.705797 4.206520 6.815596 5.635990 6.744305 2.562488 1.532113 0.000000 4.096428 6.587776 4.834780 4.060873 1.271686 1.384071 5.825243 6.771512 6.609287 8.178489 8.055780 8.768145 3.211681 2.479217 3.711320 0.000000 5.065381 7.397102 6.095963 4.850671 2.456932 2.465296 6.922158 7.677290 7.739959 9.161664 9.224837 9.808098 4.579812 3.841163 4.836004 1.523400 0.000000 4.780197 7.413426 1.486322 2.743444 6.517793 4.850847 4.995104 6.391210 4.097811 7.070683 5.109905 6.476631 4.322406 3.784199 2.431495 6.117400 7.248353 0.000000 2.462361 2.659396 4.344393 5.529504 5.749775 5.156192 1.106846 2.163360 2.199514 2.817710 2.854537 3.403642 2.777914 4.214024 4.608180 5.837290 7.059966 5.287521 0.000000 2.937665 2.127613 5.907991 6.121372 7.306153 6.114461 2.169504 1.115276 2.820385 2.179636 3.390354 2.823797 4.642700 5.725059 5.771361 6.924891 7.675144 6.451528 3.074155 0.000000 3.000801 4.200642 3.979234 4.568020 7.198446 5.592956 2.168608 2.833079 1.108526 3.392166 2.187876 2.833606 4.137371 4.812267 4.239662 6.757065 7.736021 4.102720 3.099660 2.638578 0.000000 3.053363 4.658013 2.767958 4.207246 6.454589 5.128830 2.176866 3.512116 1.106630 3.984330 2.203573 3.520327 3.290658 3.976114 3.471500 6.247717 7.477332 3.125759 2.516748 3.821917 1.780701 0.000000 4.553750 2.596957 6.694713 7.832383 8.184014 7.627488 2.799959 2.157214 3.388272 1.107883 2.835229 2.191959 5.369205 6.802662 7.056749 8.265165 9.344312 7.329760 2.628563 3.081298 4.068639 4.211873 0.000000 4.971212 2.640775 7.573403 8.297448 9.017752 8.209815 3.484291 2.161906 3.983989 1.105229 3.520018 2.203431 6.276888 7.609628 7.749215 8.895868 9.768208 8.074623 3.808922 2.487110 4.216572 5.030135 1.779362 0.000000 5.057674 5.367607 5.105955 6.457550 8.908195 7.601368 3.500434 3.994203 2.186985 3.514594 1.106971 2.194932 5.692881 6.511958 5.917038 8.713291 9.880220 4.936385 3.863282 4.211283 2.504294 2.542878 3.850876 4.369450 0.000000 4.630171 4.488795 5.091090 6.711537 8.129902 7.253022 2.828487 3.405952 2.187383 2.831655 1.109435 2.181541 4.975817 6.088169 5.895342 8.165830 9.436127 5.383773 2.691956 4.076691 3.101072 2.517358 2.665108 3.846632 1.780539 0.000000 4.892874 4.169309 6.497175 7.218470 9.288790 7.960174 3.388640 2.840077 2.834609 2.186202 2.181340 1.109488 6.212888 7.220809 6.855129 8.968237 9.893369 6.559262 4.086841 2.656514 2.664170 3.848640 3.105216 2.520434 2.501012 3.093515 0.000000 5.805457 4.595720 7.134248 8.299507 9.898770 8.875841 3.972103 3.507476 3.515455 2.184156 2.192403 1.106421 6.778110 7.951925 7.718895 9.791555 10.865925 7.262689 4.228288 3.830291 3.845897 4.367388 2.514881 2.545213 2.544449 2.500554 1.778006 0.000000 2.489598 4.392522 3.921733 4.478588 2.625618 2.754745 3.496353 4.560144 4.504504 5.738846 5.704612 6.415040 1.100382 2.167994 3.497495 2.947816 4.307845 5.362125 3.135449 5.101697 5.045800 4.241695 5.596237 6.559945 6.519852 5.586159 6.879614 7.328472 0.000000 2.469943 4.556079 2.598622 3.961756 4.032834 3.450545 2.735478 4.182773 3.217775 5.098045 4.354169 5.382975 1.101666 2.179994 2.793332 4.180948 5.609628 3.941567 2.355082 4.767785 3.916557 2.673593 4.966656 6.096539 5.023771 4.189092 5.900452 6.244877 1.807732 0.000000 2.581797 0.996696 6.155019 6.398845 5.792517 5.328573 2.565578 2.000806 4.039893 3.273727 4.803083 4.526734 3.805058 5.118589 5.808747 5.685344 6.432878 7.169122 2.762050 2.445659 4.322116 4.699077 3.462143 3.584037 5.836375 5.005548 4.812907 5.410307 3.714368 4.184144 0.000000 3.807778 6.525919 2.668151 3.159062 2.585299 2.102263 4.929660 6.301171 5.284676 7.423198 6.595369 7.676988 2.140203 1.110316 2.160618 2.661412 4.113302 4.070398 4.751464 6.656456 5.666922 4.566609 7.379989 8.366513 7.091784 6.534421 8.032734 8.596426 2.447373 2.464394 5.886136 0.000000 3.459907 6.456821 3.836777 2.271905 3.242847 1.024090 5.254311 6.237549 5.664856 7.654171 7.208047 7.954381 3.198839 2.131472 2.466161 2.114488 2.643551 4.793941 5.620868 6.121389 5.515716 5.303231 7.983433 8.384039 7.686623 7.563503 7.940309 9.027760 3.611523 4.097266 5.647355 2.900018 0.000000 5.159492 7.075979 6.793897 5.650140 2.800779 3.162468 6.983137 7.547908 7.973018 9.042517 9.409597 9.840420 4.877685 4.463162 5.570145 2.154524 1.103978 7.999157 7.102779 7.553136 7.987033 7.843605 9.210726 9.552463 10.151896 9.613549 9.934624 10.886670 4.438529 5.945925 6.084688 4.801495 3.387132 0.000000 6.064348 8.403322 6.694095 5.489465 2.743194 3.220330 7.882738 8.702231 8.666629 10.164897 10.145174 10.798717 5.362512 4.494053 5.477417 2.152266 1.103210 7.834150 7.946180 8.742589 8.701743 8.320179 10.294743 10.799169 10.778650 10.301973 10.917738 11.844726 5.033669 6.325234 7.441671 4.529474 3.441594 1.776742 0.000000 5.104458 7.591984 6.075446 4.461619 3.369044 2.578108 7.017609 7.735962 7.703990 9.245911 9.230302 9.790523 4.903751 4.041894 4.724677 2.207456 1.103259 7.063161 7.317789 7.581277 7.544971 7.468482 9.552165 9.827324 9.812023 9.562936 9.755448 10.876427 4.850976 5.938315 6.645309 4.495390 2.306938 1.794554 1.797664 0.000000 5.542512 8.351028 2.131694 2.705602 6.717342 5.014160 5.988551 7.376878 5.157569 8.128383 6.201156 7.546610 4.981751 4.128952 2.714189 6.247334 7.269881 1.102364 6.287130 7.378796 5.076865 4.209548 8.404769 9.116318 5.991498 6.484179 7.574907 8.341539 5.970286 4.729097 8.030336 4.298925 4.861081 8.126550 7.743724 7.017680 0.000000 5.346159 7.686595 2.060469 3.806288 7.128272 5.685838 5.207494 6.618127 4.176786 7.084715 4.898969 6.372884 4.783564 4.464570 3.307032 6.884276 8.114727 1.098439 5.358839 6.798713 4.365917 3.138088 7.239087 8.127285 4.610481 5.020864 6.569394 7.029091 5.780719 4.164945 7.554107 4.599043 5.750082 8.837662 8.679361 8.017212 1.816955 0.000000 4.535144 7.070248 2.130952 2.750202 6.936875 5.052742 4.692227 5.938392 3.655710 6.612105 4.688343 5.928720 4.534502 4.141048 2.731387 6.399165 7.419164 1.102524 5.198113 5.838580 3.397084 2.883568 7.023868 7.548675 4.449309 5.177490 5.849687 6.747944 5.627025 4.256112 6.872892 4.673065 4.835332 8.102810 8.111032 7.117134 1.799913 1.818272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21NO4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.18822"
                                 y3="-0.83494"
                                 z3="-0.500466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.58061"
                                 y3="-2.857159"
                                 z3="-0.041753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.964854"
                                 y3="2.557829"
                                 z3="0.626267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.168411"
                                 y3="2.075843"
                                 z3="-1.307882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.791321"
                                 y3="-1.630955"
                                 z3="1.42052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.012972"
                                 y3="-0.315855"
                                 z3="-0.319345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.941097"
                                 y3="-0.462225"
                                 z3="0.198929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.921155"
                                 y3="-1.482945"
                                 z3="-0.421553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.365701"
                                 y3="0.992016"
                                 z3="-0.077335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.356266"
                                 y3="-1.222368"
                                 z3="0.073161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.812264"
                                 y3="1.246092"
                                 z3="0.419892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.799982"
                                 y3="0.23251"
                                 z3="-0.206574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.869638"
                                 y3="-0.343951"
                                 z3="0.997706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.123644"
                                 y3="0.450494"
                                 z3="0.557526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.770199"
                                 y3="1.754559"
                                 z3="-0.164875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.820849"
                                 y3="-1.318567"
                                 z3="0.188154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.727341"
                                 y3="-2.015758"
                                 z3="-0.818299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.562815"
                                 y3="3.856501"
                                 z3="0.02546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.874829"
                                 y3="-0.663285"
                                 z3="1.285341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.887222"
                                 y3="-1.368319"
                                 z3="-1.530404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.308824"
                                 y3="1.180482"
                                 z3="-1.168241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.652933"
                                 y3="1.685289"
                                 z3="0.408425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.386103"
                                 y3="-1.429707"
                                 z3="1.161061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.032245"
                                 y3="-1.948857"
                                 z3="-0.413459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.113525"
                                 y3="2.282396"
                                 z3="0.173521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.845782"
                                 y3="1.154548"
                                 z3="1.525036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.853582"
                                 y3="0.403155"
                                 z3="-1.301549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.819638"
                                 y3="0.394781"
                                 z3="0.191089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.195348"
                                 y3="-1.252147"
                                 z3="1.526792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.249421"
                                 y3="0.282729"
                                 z3="1.658214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.60415"
                                 y3="-2.973418"
                                 z3="-0.20427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.672628"
                                 y3="0.698733"
                                 z3="1.490154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.076134"
                                 y3="-0.006797"
                                 z3="-1.293642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.441224"
                                 y3="-3.079825"
                                 z3="-0.886592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.766816"
                                 y3="-1.980087"
                                 z3="-0.45048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.68553"
                                 y3="-1.571145"
                                 z3="-1.827136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.458037"
                                 y3="4.450125"
                                 z3="-0.222323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.039831"
                                 y3="4.348244"
                                 z3="0.801073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.025696"
                                 y3="3.680511"
                                 z3="-0.890094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.19769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;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">0.5225112 0.2123161 0.1638132</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= 11935 NPrTT= 59093 LenC2= 10466 LenP2D= 32491.</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= 230 RedAO= T EigKep= 1.93D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39.</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">-1222.03455325643</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.85109076413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.183462492309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.32205363199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.470962867863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.23301732114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089036310848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.43685683478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203839513643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48773638102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050879546235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48859384172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000857460702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48886247881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268637086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48893196065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069481842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48893417613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002215483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901172983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077553693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901200825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901204200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901217413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901219405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901219552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901219558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901219560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.48901219561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1222.48901220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.217432895560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.959384018861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.975816420364e+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=359206447.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180472 IEndB=      180472 NGot=   939524096 MDV=   586480730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480730 LenY=   586427389</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=  26565 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523472 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=359037436.</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= 26565 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.92D+02 4.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 5.60D+01 1.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.68D-01 4.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.06D-04 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 5.55D-09 6.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.66D-13 5.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 537 with 120 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 166.75 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">202.597 15.591 163.025 2.432 -0.206 134.630</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">283.651 23.470 250.858 8.293 -10.681 285.010</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">PT2928.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 14:13:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-88.08178 -18.83109 -18.78412 -18.74648 -18.73213 -14.03225 -10.05128 -10.00500 -9.97560 -9.96801 -9.95056 -9.93695 -9.93643 -9.90434 -9.90317 -9.90076 -9.89784 -9.89256 -7.68255 -5.70571 -5.70111 -5.69193 -1.03296 -0.95589 -0.94679 -0.91826 -0.85448 -0.76478 -0.74191 -0.70436 -0.67963 -0.67101 -0.66548 -0.63247 -0.58587 -0.55021 -0.54495 -0.53728 -0.52200 -0.50534 -0.48306 -0.45664 -0.45219 -0.43806 -0.42586 -0.42457 -0.41395 -0.41011 -0.40412 -0.39997 -0.39558 -0.38840 -0.38038 -0.36885 -0.35672 -0.35508 -0.34810 -0.34020 -0.33541 -0.33012 -0.32355 -0.31355 -0.31018 -0.29501 -0.29220 -0.28412 -0.27949 -0.27119 -0.25677 -0.25340 -0.22601 -0.21111 -0.20563 -0.19709</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.06743 -0.02587 -0.00421 0.00662 0.02147 0.05751 0.06506 0.06987 0.08570 0.10095 0.10344 0.10755 0.11260 0.11359 0.12395 0.12711 0.12873 0.13858 0.14108 0.14746 0.14924 0.15431 0.16114 0.16369 0.16591 0.16950 0.17649 0.17999 0.18410 0.18546 0.19262 0.19675 0.20756 0.21236 0.21367 0.22080 0.22438 0.23428 0.24190 0.24923 0.25125 0.26417 0.26969 0.27331 0.28818 0.28974 0.30168 0.30338 0.31395 0.31713 0.32419 0.33448 0.34098 0.34707 0.36160 0.36696 0.37721 0.38281 0.39047 0.39687 0.40784 0.41536 0.42034 0.42947 0.45167 0.45768 0.46743 0.47386 0.47760 0.48437 0.49720 0.50362 0.50940 0.51351 0.56540 0.57971 0.59828 0.61034 0.61661 0.63245 0.63576 0.66731 0.68202 0.69336 0.71326 0.72093 0.75140 0.76176 0.77107 0.78413 0.81457 0.82235 0.83754 0.84370 0.84916 0.85551 0.87265 0.91149 0.93190 0.93811 0.95200 0.96004 0.96793 0.99007 1.00185 1.01029 1.01237 1.03921 1.04523 1.05671 1.07236 1.08326 1.09413 1.10622 1.11174 1.12069 1.13308 1.14010 1.15203 1.15986 1.17817 1.20707 1.23835 1.27581 1.28664 1.30583 1.32828 1.40460 1.43403 1.48150 1.64404 1.67442 1.72258 1.74775 5.15602 5.21087 5.32252 7.46664 22.37150 22.40871 22.44478 22.48961 22.57089 22.57465 22.59273 22.60946 22.61566 22.65328 22.66820 22.68364 31.47843 41.48930 41.52258 41.54594 41.55207 191.71267</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O O N C 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.125591 -0.441429 -0.266336 -0.238734 -0.281518 -0.393354 -0.514759 -0.033315 -0.350169 -0.419692 -0.395443 -0.392765 -0.629375 -0.138642 0.218478 0.261633 -0.771114 -0.504063 0.271937 0.196997 0.209472 0.225467 0.209735 0.224737 0.202897 0.196491 0.195440 0.208801 0.314395 0.274260 0.334781 0.293872 0.344183 0.254278 0.252950 0.218248 0.249643 0.237035 0.249389</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.125591 -0.106648 -0.266336 -0.238734 -0.281518 -0.049172 -0.242822 0.163682 0.084771 0.014780 0.003945 0.011476 -0.040721 0.155230 0.218478 0.261633 -0.045638 0.232003</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.53524163e-01 1.83883379e+00 -4.15667698e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02597435e+02 1.55906732e+01 1.63024893e+02 2.43244747e+00 -2.05738269e-01 1.34629823e+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">-17.8975 -0.0016 -0.0004 0.0018 4.7814 10.5195 13.2399 29.4118 40.5999</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">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|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="111">-8.8885 28.5367 40.5220 49.6477 70.9483 76.5538 76.9396 86.1652 101.9911 111.2406 141.6893 155.1294 173.4050 182.7865 210.7180 235.6687 277.4828 297.3581 312.6579 319.3591 347.0609 362.6633 391.0194 419.8253 454.3645 462.5683 476.7076 500.9066 537.9239 566.8089 589.8257 616.4574 633.8388 656.3284 702.6542 754.8413 789.8323 816.7831 834.2218 860.8382 883.2613 903.7519 922.2597 937.5203 948.1910 952.6520 993.0323 1014.2849 1023.3778 1044.3229 1046.4376 1053.8595 1098.4491 1105.1248 1114.8695 1118.6229 1129.1302 1151.5708 1164.0293 1178.9241 1195.1820 1202.9471 1229.7829 1239.7910 1250.3776 1257.0958 1264.6140 1288.3878 1309.3909 1317.3858 1322.9024 1328.6769 1335.9300 1339.5426 1350.7197 1380.4512 1389.0736 1423.1396 1435.4801 1450.9976 1453.5096 1460.3317 1463.1057 1464.3084 1467.2328 1471.4974 1477.8065 1484.2774 1604.2616 1640.0610 2918.7076 2972.9154 2973.9470 2978.6367 2981.5382 2992.4733 2999.1445 3009.7401 3017.6293 3034.9846 3040.5782 3046.9495 3051.2137 3062.4330 3097.9487 3105.8266 3114.7875 3127.8014 3155.6039 3464.0590 3520.7488</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.0384 4.8534 4.3825 4.9116 5.0187 3.1297 2.7016 1.3222 1.2260 3.9218 4.5483 4.6153 3.3073 2.6274 4.4762 5.5306 5.0175 3.4756 3.2626 1.9980 3.9044 2.9722 3.4192 3.6358 2.7560 2.3079 1.4947 3.5808 2.2398 4.3023 2.4558 1.6293 4.4032 3.7400 3.1094 5.8791 1.9267 4.3421 1.8848 1.7077 1.9451 2.0565 4.1511 2.3560 2.1836 6.0171 1.6148 2.2664 2.6718 1.6542 1.5108 1.9694 2.0096 1.7537 1.2640 1.9586 1.7552 1.4356 3.3471 1.6760 1.3223 1.4415 1.3009 1.2757 1.6891 1.2506 1.2099 1.2866 1.3112 1.4314 1.3804 1.5820 1.4090 1.4541 1.3917 1.6077 1.2306 1.1742 1.1116 1.0484 1.0496 1.0651 1.0885 1.1575 1.0814 1.0791 1.0918 1.9648 6.9873 8.8450 1.0830 1.0635 1.0625 1.0810 1.0622 1.0624 1.0359 1.0293 1.0854 1.0965 1.0991 1.0576 1.1009 1.1020 1.0984 1.1006 1.1050 1.1086 1.1054 1.0648 1.0783</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0002 0.0023 0.0042 0.0071 0.0149 0.0108 0.0094 0.0058 0.0075 0.0286 0.0538 0.0654 0.0586 0.0517 0.1171 0.1810 0.2276 0.1811 0.1879 0.1201 0.2771 0.2303 0.3080 0.3776 0.3352 0.2910 0.2001 0.5293 0.3819 0.8144 0.5034 0.3648 1.0423 0.9492 0.9045 1.9737 0.7082 1.7067 0.7728 0.7456 0.8941 0.9896 2.0803 1.2201 1.1567 3.2174 0.9382 1.3738 1.6487 1.0629 0.9747 1.2887 1.4287 1.2619 0.9257 1.4440 1.3184 1.1217 2.6721 1.3725 1.1129 1.2290 1.1591 1.1553 1.5559 1.1644 1.1400 1.2583 1.3245 1.4637 1.4234 1.6455 1.4816 1.5373 1.4960 1.8051 1.3990 1.4011 1.3495 1.3006 1.3065 1.3382 1.3728 1.4623 1.3717 1.3767 1.4048 2.5503 10.5952 14.0174 5.4357 5.5380 5.5365 5.6507 5.5632 5.6054 5.4898 5.4935 5.8235 5.9509 5.9868 5.7852 6.0387 6.0895 6.2108 6.2551 6.3164 6.3899 6.4853 7.5282 7.8754</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1345 0.2992 0.2278 1.1008 8.6313 3.3646 2.6982 0.6012 0.4878 6.9162 7.3539 6.1044 1.3311 0.2769 3.1670 16.7794 7.5768 0.1889 1.8501 0.8856 12.5642 1.4337 18.3708 3.9141 5.6597 50.6618 96.4385 3.0482 4.9202 18.5267 92.3979 44.3293 2.0387 2.9569 20.7544 4.9681 1.9105 8.8148 11.8750 7.6161 1.5327 10.0205 10.1660 4.0995 32.4542 24.3337 3.6627 4.7943 64.2647 16.0721 8.7033 2.0523 13.4348 8.3398 0.1057 7.4830 1.6671 0.9690 213.7178 5.6756 15.3531 3.0188 17.5930 0.0171 6.6664 16.4070 23.7775 6.1405 52.6097 86.5911 8.8256 41.0154 0.8469 1.9217 15.3352 26.8287 69.3967 15.4672 40.5439 19.9409 17.1730 21.7964 4.8137 87.5379 9.4015 13.9574 3.8003 249.2554 212.5722 111.2150 36.7687 31.3951 38.6604 13.9551 17.6505 20.2531 8.7221 22.9474 13.0478 51.5383 52.2415 13.5300 32.4650 59.3134 10.4328 16.1606 24.6881 2.1095 11.1739 21.3676 61.1122</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 8 8 8 8 7 6 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 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">-0.02 -0.13 0.06 0.08 0.01 0.19 0.06 -0.05 0.08 0.11 0.01 0.04 -0.10 0.03 -0.07 0.01 0.02 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.06 -0.09 0.00 -0.13 0.02 0.10 -0.01 -0.08 0.10 -0.20 -0.06 0.09 -0.15 -0.03 -0.07 0.04 0.01 -0.02 0.01 0.07 -0.02 0.04 -0.04 0.04 -0.07 -0.03 0.08 -0.11 0.08 -0.04 0.13 0.02 0.09 0.02 -0.03 -0.11 0.05 -0.13 -0.09 -0.14 -0.10 0.00 -0.16 0.06 0.19 0.01 0.03 0.09 0.03 -0.13 0.09 -0.29 -0.04 0.19 -0.19 -0.11 0.00 -0.17 -0.05 0.17 -0.20 -0.08 -0.06 0.03 -0.02 -0.10 0.05 0.08 -0.04 0.22 -0.01 -0.02 0.00 0.06 0.03 -0.03 -0.05 0.08 -0.12 -0.04 0.10 -0.14 0.01 0.11 -0.10 0.09 -0.02 0.14 0.08 -0.07 0.15 0.09 -0.02 0.12 -0.01 0.07 -0.01 -0.12 -0.01 0.18 -0.06 0.06 0.05 -0.08 0.08 0.06 0.12 -0.11 -0.06 0.02 0.02 -0.01 0.00 0.04 -0.03 -0.04 -0.06 0.07 0.07 0.00 -0.14 -0.04 -0.09 0.06 0.08 -0.04 -0.15 0.04 -0.14 -0.06 0.01 0.07 0.01 -0.02 0.03 0.01 -0.06 0.06 0.04 0.09 -0.06 -0.05 0.14 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">0.000001260 -0.000001663 -0.000014670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">0.000049287 -0.000012477 0.000001586</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">-0.000016628 -0.000033377 0.000001355</array>
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                        id="a2"
                        x3="3.077141"
                        y3="-2.535248"
                        z3="-0.123097"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.306027"
                        y3="2.180878"
                        z3="0.817463"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.308831"
                        y3="1.735906"
                        z3="-1.236357"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.480016"
                        y3="-2.446179"
                        z3="0.990044"/>
                  <atom elementType="N"
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                        x3="-2.82155"
                        y3="-0.848397"
                        z3="-0.551372"/>
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                        x3="2.057213"
                        y3="-0.303937"
                        z3="0.305404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.218506"
                        y3="-1.092501"
                        z3="-0.34031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.263105"
                        y3="1.218866"
                        z3="0.204884"/>
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                        id="a10"
                        x3="4.56496"
                        y3="-0.674375"
                        z3="0.279705"/>
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                        id="a11"
                        x3="3.62173"
                        y3="1.632053"
                        z3="0.827578"/>
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                        id="a12"
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                        id="a14"
                        x3="-2.114023"
                        y3="-0.056666"
                        z3="0.458413"/>
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                        id="a15"
                        x3="-1.92975"
                        y3="1.356198"
                        z3="-0.104818"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.489168"
                        y3="-2.010131"
                        z3="-0.204512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.217219"
                        y3="-2.722442"
                        z3="-1.337342"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.0798"
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                        z3="0.377888"/>
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                        y3="-0.864835"
                        z3="-1.43205"/>
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                        id="a21"
                        x3="2.238515"
                        y3="1.513703"
                        z3="-0.863431"/>
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                        id="a22"
                        x3="1.4243"
                        y3="1.740411"
                        z3="0.703909"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.566017"
                        y3="-0.991495"
                        z3="1.341232"/>
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                        id="a24"
                        x3="5.372751"
                        y3="-1.233995"
                        z3="-0.226091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.769925"
                        y3="2.722381"
                        z3="0.706718"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.607278"
                        y3="1.427409"
                        z3="1.91788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.877158"
                        y3="1.146669"
                        z3="-0.888973"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.74746"
                        y3="1.121909"
                        z3="0.661274"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.98574"
                        y3="-1.695346"
                        z3="1.319751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.301293"
                        y3="-0.059129"
                        z3="1.669353"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.141678"
                        y3="-2.77862"
                        z3="-0.366163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.746504"
                        y3="0.003748"
                        z3="1.368973"/>
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                        id="a33"
                        x3="-2.877791"
                        y3="-0.448633"
                        z3="-1.492534"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.764275"
                        y3="-3.7177"
                        z3="-1.489229"/>
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                        id="a35"
                        x3="-5.268351"
                        y3="-2.883436"
                        z3="-1.043617"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.189297"
                        y3="-2.169954"
                        z3="-2.291888"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.041802"
                        y3="4.058241"
                        z3="0.125898"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.606179"
                        y3="4.07234"
                        z3="1.239502"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.42064"
                        y3="3.597247"
                        z3="-0.50577"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.19769999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO4S/c1-8(14)13-9(12(16)17-2)7-18-11-6-4-3-5-10(11)15/h9-11,13,15H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,11,10,9,13,16,14,8,7,15,6,5,2,4,3,1/CRV:8.3,12.3,14.1,16.1/rA:39SOOO1O1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s9;s10s11;s1;s6s13;s3s4s14;s5s6;s16;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
