<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181961</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-3.91401"
                        y3="-0.14306"
                        z3="0.09611"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.2035"
                        y3="1.51678"
                        z3="0.91837"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.18034"
                        y3="1.67005"
                        z3="0.35878"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.02911"
                        y3="1.07263"
                        z3="-1.46588"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.29194"
                        y3="0.06239"
                        z3="-1.29093"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.78281"
                        y3="-1.50684"
                        z3="0.58221"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.20206"
                        y3="-0.39867"
                        z3="0.26309"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.53216"
                        y3="0.02722"
                        z3="0.75196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.33574"
                        y3="-1.28033"
                        z3="0.90292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.25887"
                        y3="-1.75379"
                        z3="-0.35614"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.66789"
                        y3="-2.2963"
                        z3="-0.04288"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22784"
                        y3="-0.07522"
                        z3="-0.25021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.08754"
                        y3="0.43954"
                        z3="0.35276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.38761"
                        y3="0.68326"
                        z3="0.4044"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.20425"
                        y3="0.93862"
                        z3="-0.28231"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.18689"
                        y3="0.13619"
                        z3="-1.76247"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.05897"
                        y3="0.70456"
                        z3="1.11591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.43086"
                        y3="0.5980"
                        z3="1.71569"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2916"
                        y3="-1.62954"
                        z3="1.95176"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.4061"
                        y3="-1.14102"
                        z3="0.67075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.08489"
                        y3="-1.68163"
                        z3="-1.45231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.46405"
                        y3="-2.39813"
                        z3="0.07657"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.25558"
                        y3="-2.40826"
                        z3="-0.97274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.61869"
                        y3="-3.29726"
                        z3="0.41867"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.3357"
                        y3="-1.17196"
                        z3="-0.02258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.18431"
                        y3="0.80476"
                        z3="1.49021"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.38418"
                        y3="1.73317"
                        z3="0.03654"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.96313"
                        y3="1.17856"
                        z3="-2.02799"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.42923"
                        y3="-0.49039"
                        z3="-2.24751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.15844"
                        y3="-0.10125"
                        z3="-2.23231"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.10075"
                        y3="0.51841"
                        z3="0.80587"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.0176"
                        y3="0.39117"
                        z3="2.16813"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95549"
                        y3="1.79565"
                        z3="1.10487"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.64999"
                        y3="2.3031"
                        z3="-0.2460"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17569999999984</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/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8,13H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,9,10,14,12,8,13,15,7,2,3,4,5,6,1/E:(15,16)/CRV:9.3,10.3,12.1,14.1,15.1,16.1/rA:34SO1OO1O1O1NCCCCCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s9s10;;s2s7s12;s1s12;s3s4s8;s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6652.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=000181961.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">000181961</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 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 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="34">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 14 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 6 14 17 13 15 34 15 8 10 13 9 15 18 11 19 20 11 21 22 23 24 13 14 16 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4522 1.4538 1.7629 1.752 1.2222 1.3779 0.9935 1.2039 1.4797 1.491 1.3974 1.5421 1.5336 1.1246 1.5404 1.1063 1.1041 1.542 1.1122 1.1109 1.1057 1.1033 1.5358 1.5326 1.5275 1.1253 1.1113 1.1125 1.0987 1.0963 1.105 1.1028 1.0987 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 5 5 6 6 14 15 8 8 10 7 7 7 9 9 15 8 8 8 11 11 19 7 7 7 11 11 21 9 9 9 10 10 23 13 13 13 14 14 16 2 2 7 1 1 1 12 12 26 3 3 4 12 12 12 28 28 29 1 1 1 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 3 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 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 14 17 14 17 17 34 10 13 13 9 15 18 15 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 14 16 25 16 25 25 7 12 12 12 26 27 26 27 27 4 8 8 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">118.3964 109.0292 108.5078 107.6449 108.555 103.7266 112.9466 111.3801 121.5389 127.028 104.8746 110.0083 110.378 109.9703 113.1645 108.4067 105.8548 109.8552 112.1851 110.8924 111.989 106.1327 105.6765 110.1449 109.7626 111.4675 111.7507 108.0349 106.7897 110.6531 111.1516 110.5149 111.3094 106.4779 108.3334 108.6227 109.2284 112.0025 108.8691 109.7386 118.8621 123.9423 117.1832 110.3986 112.3648 112.7815 109.4497 108.874 102.6694 120.0888 108.1869 131.7109 112.0879 112.1747 111.5698 107.1314 106.2711 107.2593 111.8434 113.2572 114.4606 104.8729 104.7381 106.8606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">5 5 5 6 6 6 17 17 17 5 5 5 6 6 6 14 14 14 34 34 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 7 7 7 15 15 15 18 18 18 7 7 9 9 18 18 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 14 14 16 16 25 25 13 13 13 16 16 16 25 25 25 13 13 13 14 14 14 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">12 26 27 12 26 27 12 26 27 31 32 33 31 32 33 31 32 33 4 8 9 15 18 9 15 18 11 21 22 11 21 22 2 12 2 12 11 19 20 11 19 20 11 19 20 3 4 3 4 3 4 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 2 7 2 7 2 7 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-73.2985 164.2112 48.7415 56.3147 -66.1757 178.3547 171.2402 48.7498 -66.7199 46.2552 164.5017 -72.6558 -83.6387 34.6078 157.4503 162.0856 -79.6679 43.1746 2.4771 -178.7074 -20.4249 97.7906 -142.6229 162.045 -79.7395 39.847 8.9071 -111.6123 129.558 -173.7297 65.7508 -53.0789 -4.273 176.9568 178.6082 -0.1621 23.51 -96.2722 145.9334 -94.7312 145.4865 27.6921 143.8761 24.0938 -93.7006 159.5493 -21.8237 -85.4271 93.1999 38.7696 -142.6034 -18.5228 101.8035 -140.1064 100.5769 -139.0968 -21.0067 -141.0712 -20.7448 97.3453 6.4088 -114.0061 127.8925 126.0608 5.6459 -112.4555 -112.9368 126.6483 8.5469 -20.486 158.2158 101.3945 -79.9038 -138.937 39.7648 -164.5823 -40.3987 71.1037 75.6336 -160.1829 -48.6805 -45.9034 78.2801 -170.2175 -53.8798 66.6964 -172.9296 65.7348 -173.6889 -53.3149 -173.2294 -52.6532 67.7208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 49235 LenC2= 8723 LenP2D= 27918.</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= 212 RedAO= T EigKep= 2.53D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 17 out of a maximum of 201</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="96">0.00123 0.00134 0.00252 0.00340 0.00389 0.00419 0.00453 0.00670 0.00880 0.01893 0.01987 0.02549 0.02904 0.03775 0.04106 0.04351 0.04424 0.04601 0.04701 0.04794 0.04928 0.05162 0.05372 0.05541 0.05697 0.05771 0.05922 0.06193 0.06449 0.06592 0.06764 0.06834 0.06906 0.06922 0.07863 0.07909 0.08186 0.08368 0.09270 0.10573 0.10616 0.11506 0.13418 0.14221 0.15390 0.15916 0.15996 0.16022 0.16108 0.16252 0.16537 0.17146 0.17714 0.19494 0.21249 0.21680 0.22806 0.23545 0.24913 0.24999 0.25098 0.25591 0.26466 0.27234 0.27405 0.27714 0.29139 0.29322 0.29577 0.29931 0.30498 0.31163 0.31657 0.32325 0.32427 0.32451 0.32467 0.32927 0.33046 0.33094 0.33153 0.33275 0.33333 0.33445 0.33790 0.33897 0.34146 0.34254 0.34500 0.46247 0.48600 0.49070 0.64596 0.92777 0.94573 1.01871</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.03336649D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101786 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000059 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.09519 3.10214 3.68201 3.62121 2.41223 2.64285 1.88116 2.35775 2.78895 2.81636 2.60596 2.94177 2.90064 2.08239 2.92947 2.08770 2.08200 2.92634 2.08424 2.09327 2.08619 2.08303 2.90446 2.90087 2.93830 2.09620 2.08173 2.07819 2.08702 2.08529 2.08659 2.07630 2.07604 2.07687 2.10582 1.90526 1.87498 1.86049 1.87427 1.82349 1.91154 1.96780 2.08749 2.22765 1.80098 1.93356 1.93693 1.94409 1.97363 1.87541 1.80179 1.89740 1.96130 1.93295 1.98072 1.88796 1.80578 1.94155 1.92578 1.95476 1.94516 1.89063 1.81133 1.92279 1.96722 1.91795 1.95351 1.89037 1.88073 1.92507 1.91951 1.94623 1.88212 1.90955 2.11528 2.12160 2.04621 1.88062 1.82554 1.82484 1.97426 1.99642 1.94586 2.14485 1.92030 2.21705 1.92047 1.94483 1.92474 1.88099 1.89501 1.89653 1.82470 1.87265 1.87164 1.95663 1.95239 1.97535 -1.50231 2.67565 0.62831 0.79843 -1.30678 2.92905 2.77969 0.67447 -1.37288 1.08089 -3.12169 -0.99437 -1.20846 0.87215 2.99947 3.10329 -1.09929 1.02802 0.03417 3.13097 -0.25050 1.83191 -2.36941 2.91322 -1.28756 0.79431 -0.15103 -2.25275 1.93158 2.96627 0.86455 -1.23431 -0.03272 3.09438 3.13465 -0.02144 0.54736 -1.50588 2.68806 -1.52775 2.70220 0.61296 2.64125 0.58801 -1.50123 2.78471 -0.40400 -1.50441 1.59007 0.66619 -2.52252 -0.64733 1.40516 -2.76440 1.38080 -2.84990 -0.73628 -2.77503 -0.72255 1.39108 0.49177 -1.56407 2.61801 2.58448 0.52864 -1.57247 -1.57746 2.64988 0.54878 -0.52244 2.63371 1.60575 -1.52129 -2.56974 0.58641 -2.79022 -0.78117 1.47228 1.37794 -2.89619 -0.64275 -0.71882 1.29023 -2.73951 -0.98530 1.10008 -3.07535 1.10369 -3.09411 -0.98636 -3.09895 -1.01357 1.09418</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00004 0.00002 -0.00002 0.00000 0.00003 0.00004 0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">-0.00002 -0.00004 -0.00010 -0.00008 0.00001 0.00014 0.00000 -0.00006 -0.00005 -0.00006 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00006 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00004 0.00011 -0.00001 0.00007 0.00011 -0.00015 -0.00012 0.00004 0.00007 -0.00006 0.00006 -0.00005 -0.00005 0.00002 -0.00003 0.00001 0.00011 -0.00006 -0.00005 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00009 0.00006 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00009 0.00008 0.00000 0.00000 -0.00015 0.00015 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 0.00011 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00076 0.00087 0.00087 0.00074 0.00086 0.00085 0.00075 0.00087 0.00086 0.00053 0.00053 0.00055 0.00053 0.00053 0.00055 0.00058 0.00058 0.00060 0.00002 -0.00003 0.00065 0.00083 0.00072 -0.00076 -0.00058 -0.00069 -0.00055 -0.00067 -0.00060 0.00100 0.00088 0.00095 0.00001 0.00016 -0.00163 -0.00148 -0.00048 -0.00061 -0.00055 -0.00058 -0.00071 -0.00065 -0.00040 -0.00053 -0.00047 0.00059 0.00053 0.00078 0.00072 0.00058 0.00053 0.00019 0.00025 0.00021 0.00033 0.00039 0.00035 0.00027 0.00032 0.00029 0.00020 0.00017 0.00017 0.00023 0.00020 0.00020 0.00021 0.00017 0.00017 0.00108 0.00094 0.00117 0.00102 0.00115 0.00100 0.00002 -0.00006 -0.00007 -0.00003 -0.00011 -0.00012 -0.00009 -0.00018 -0.00018 -0.00033 -0.00041 -0.00028 -0.00027 -0.00035 -0.00022 -0.00024 -0.00031 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00008 0.00006 -0.00004 0.00006 0.00002 0.00005 0.00000 -0.00003 0.00006 -0.00002 -0.00003 0.00000 -0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00003 -0.00008 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00008 -0.00001 -0.00005 -0.00002 0.00004 0.00012 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00005 -0.00007 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00005 0.00011 -0.00002 -0.00005 0.00000 -0.00004 0.00001 0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00088 0.00092 0.00089 0.00087 0.00091 0.00088 0.00089 0.00092 0.00090 0.00015 0.00016 0.00013 0.00015 0.00015 0.00013 0.00022 0.00023 0.00020 -0.00006 0.00003 -0.00026 -0.00033 -0.00023 -0.00031 -0.00039 -0.00028 0.00021 0.00028 0.00026 0.00027 0.00034 0.00032 -0.00003 -0.00005 -0.00010 -0.00012 0.00019 0.00015 0.00015 0.00026 0.00022 0.00022 0.00010 0.00006 0.00005 0.00006 0.00016 -0.00005 0.00004 0.00006 0.00015 -0.00009 -0.00011 -0.00008 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00007 -0.00004 -0.00008 -0.00007 -0.00004 -0.00008 -0.00015 -0.00011 -0.00015 -0.00016 -0.00014 -0.00011 -0.00009 -0.00009 -0.00007 0.00016 0.00010 0.00004 0.00012 0.00006 -0.00001 0.00013 0.00007 0.00001 0.00012 0.00015 0.00012 0.00014 0.00018 0.00014 0.00010 0.00013 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00005 0.00002 -0.00014 -0.00002 0.00003 0.00018 0.00000 -0.00010 0.00001 -0.00008 -0.00001 0.00002 -0.00008 0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00012 -0.00006 -0.00014 0.00007 0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00001 0.00008 -0.00011 0.00000 0.00004 0.00011 -0.00007 0.00009 -0.00008 -0.00006 0.00003 0.00000 0.00006 0.00004 -0.00005 -0.00007 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00009 0.00010 -0.00007 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00008 0.00015 -0.00011 0.00003 0.00000 -0.00004 -0.00014 0.00019 0.00001 0.00003 -0.00003 -0.00005 -0.00003 0.00007 0.00002 0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00163 0.00179 0.00176 0.00161 0.00177 0.00173 0.00164 0.00179 0.00176 0.00068 0.00068 0.00068 0.00068 0.00068 0.00068 0.00080 0.00080 0.00080 -0.00004 0.00000 0.00039 0.00049 0.00049 -0.00108 -0.00097 -0.00098 -0.00033 -0.00039 -0.00034 0.00127 0.00122 0.00127 -0.00003 0.00010 -0.00173 -0.00160 -0.00029 -0.00045 -0.00040 -0.00032 -0.00049 -0.00043 -0.00031 -0.00047 -0.00042 0.00065 0.00068 0.00072 0.00076 0.00064 0.00068 0.00010 0.00014 0.00013 0.00029 0.00032 0.00031 0.00021 0.00025 0.00024 0.00013 0.00013 0.00009 0.00016 0.00016 0.00012 0.00006 0.00006 0.00002 0.00093 0.00080 0.00106 0.00093 0.00106 0.00093 0.00018 0.00004 -0.00003 0.00009 -0.00005 -0.00012 0.00004 -0.00011 -0.00018 -0.00021 -0.00025 -0.00016 -0.00013 -0.00017 -0.00008 -0.00014 -0.00018 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.09524 3.10217 3.68187 3.62119 2.41225 2.64303 1.88116 2.35765 2.78896 2.81628 2.60595 2.94179 2.90056 2.08242 2.92950 2.08767 2.08201 2.92629 2.08424 2.09331 2.08619 2.08303 2.90445 2.90085 2.93829 2.09625 2.08172 2.07818 2.08703 2.08527 2.08659 2.07631 2.07604 2.07686 2.10582 1.90538 1.87493 1.86035 1.87434 1.82351 1.91149 1.96781 2.08747 2.22769 1.80101 1.93353 1.93695 1.94418 1.97352 1.87542 1.80183 1.89751 1.96123 1.93304 1.98064 1.88790 1.80581 1.94155 1.92584 1.95480 1.94511 1.89056 1.81132 1.92278 1.96720 1.91799 1.95351 1.89038 1.88073 1.92509 1.91942 1.94633 1.88205 1.90958 2.11525 2.12164 2.04621 1.88064 1.82547 1.82500 1.97415 1.99645 1.94586 2.14480 1.92016 2.21723 1.92048 1.94486 1.92471 1.88094 1.89499 1.89660 1.82472 1.87269 1.87160 1.95661 1.95239 1.97534 -1.50068 2.67744 0.63006 0.80004 -1.30502 2.93079 2.78132 0.67626 -1.37112 1.08157 -3.12101 -0.99369 -1.20778 0.87283 3.00014 3.10409 -1.09849 1.02883 0.03413 3.13097 -0.25011 1.83240 -2.36892 2.91214 -1.28853 0.79334 -0.15136 -2.25314 1.93124 2.96754 0.86576 -1.23304 -0.03274 3.09448 3.13292 -0.02304 0.54707 -1.50633 2.68766 -1.52807 2.70171 0.61252 2.64094 0.58754 -1.50165 2.78536 -0.40331 -1.50369 1.59082 0.66683 -2.52184 -0.64722 1.40530 -2.76427 1.38109 -2.84958 -0.73596 -2.77482 -0.72230 1.39132 0.49190 -1.56395 2.61810 2.58464 0.52879 -1.57235 -1.57740 2.64994 0.54880 -0.52151 2.63450 1.60681 -1.52036 -2.56868 0.58734 -2.79004 -0.78113 1.47224 1.37803 -2.89625 -0.64287 -0.71878 1.29012 -2.73969 -0.98551 1.09983 -3.07552 1.10356 -3.09428 -0.98644 -3.09909 -1.01375 1.09409</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000051 0.000009 0.005446 0.001018</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">-9.562590e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 14 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 6 14 17 13 15 34 15 8 10 13 9 15 18 11 19 20 11 21 22 23 24 13 14 16 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.6379 1.6416 1.9484 1.9163 1.2765 1.3985 0.9955 1.2477 1.4758 1.4904 1.379 1.5567 1.535 1.102 1.5502 1.1048 1.1017 1.5486 1.1029 1.1077 1.104 1.1023 1.537 1.5351 1.5549 1.1093 1.1016 1.0997 1.1044 1.1035 1.1042 1.0987 1.0986 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 5 5 6 6 14 15 8 8 10 7 7 7 9 9 15 8 8 8 11 11 19 7 7 7 11 11 21 9 9 9 10 10 23 13 13 13 14 14 16 2 2 7 1 1 1 12 12 26 3 3 4 12 12 12 28 28 29 1 1 1 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 3 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 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 14 17 14 17 17 34 10 13 13 9 15 18 15 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 14 16 25 16 25 25 7 12 12 12 26 27 26 27 27 4 8 8 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">120.6548 109.1635 107.4286 106.5981 107.3878 104.4785 109.523 112.7464 119.6045 127.6349 103.1883 110.7847 110.9782 111.3884 113.0806 107.4533 103.235 108.7133 112.3742 110.75 113.4868 108.1724 103.4635 111.2427 110.3391 111.9996 111.4493 108.3253 103.7816 110.1677 112.7133 109.8903 111.9282 108.3103 107.7577 110.2984 109.9797 111.511 107.8374 109.409 121.1967 121.5589 117.2391 107.7518 104.596 104.5559 113.1165 114.3865 111.4896 122.8906 110.0252 127.0273 110.035 111.4307 110.2793 107.7728 108.5762 108.663 104.5476 107.2949 107.2369 112.1069 111.8637 113.179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 5 5 6 6 6 17 17 17 5 5 5 6 6 6 14 14 14 34 34 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 7 7 7 15 15 15 18 18 18 7 7 9 9 18 18 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 14 14 16 16 25 25 13 13 13 16 16 16 25 25 25 13 13 13 14 14 14 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">12 26 27 12 26 27 12 26 27 31 32 33 31 32 33 31 32 33 4 8 9 15 18 9 15 18 11 21 22 11 21 22 2 12 2 12 11 19 20 11 19 20 11 19 20 3 4 3 4 3 4 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 2 7 2 7 2 7 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-86.0762 153.3037 35.9992 45.7469 -74.8732 167.8223 159.2643 38.6442 -78.6603 61.9303 -178.8596 -56.9734 -69.2395 49.9706 171.8568 177.8052 -62.9847 58.9015 1.9579 179.3915 -14.3527 104.9605 -135.7573 166.9153 -73.7715 45.5107 -8.6533 -129.073 110.6713 169.9545 49.5349 -70.7209 -1.8745 177.2949 179.6022 -1.2284 31.3613 -86.2805 154.0147 -87.5337 154.8246 35.1198 151.3323 33.6906 -86.0142 159.5522 -23.1474 -86.1964 91.104 38.1698 -144.5298 -37.0891 80.5096 -158.3886 79.114 -163.2873 -42.1855 -158.9975 -41.3988 79.703 28.1765 -89.6148 150.0007 148.0799 30.2886 -90.0959 -90.3817 151.827 31.4425 -29.9336 150.9002 92.0024 -87.1638 -147.2352 33.5986 -159.8678 -44.7576 84.3553 78.9503 -165.9396 -36.8267 -41.1855 73.9246 -156.9625 -56.4534 63.0301 -176.2047 63.237 -177.2795 -56.5142 -177.5567 -58.0733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.914005"
                                 y3="-0.143062"
                                 z3="0.096113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.203499"
                                 y3="1.516782"
                                 z3="0.918371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.180336"
                                 y3="1.670052"
                                 z3="0.358777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.029108"
                                 y3="1.072627"
                                 z3="-1.465875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.291941"
                                 y3="0.06239"
                                 z3="-1.290932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.782813"
                                 y3="-1.506842"
                                 z3="0.582206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.20206"
                                 y3="-0.398667"
                                 z3="0.263092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.532164"
                                 y3="0.027216"
                                 z3="0.751961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.335743"
                                 y3="-1.280331"
                                 z3="0.902919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.258867"
                                 y3="-1.753791"
                                 z3="-0.356141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.667893"
                                 y3="-2.296302"
                                 z3="-0.042884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.227841"
                                 y3="-0.075221"
                                 z3="-0.250213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.08754"
                                 y3="0.439542"
                                 z3="0.352764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.387614"
                                 y3="0.683263"
                                 z3="0.404397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.20425"
                                 y3="0.93862"
                                 z3="-0.282308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.186891"
                                 y3="0.136194"
                                 z3="-1.76247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.058971"
                                 y3="0.704562"
                                 z3="1.115905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.430859"
                                 y3="0.597999"
                                 z3="1.715686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.291604"
                                 y3="-1.629542"
                                 z3="1.951759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.406097"
                                 y3="-1.141023"
                                 z3="0.670752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.084887"
                                 y3="-1.681634"
                                 z3="-1.452306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.46405"
                                 y3="-2.398131"
                                 z3="0.076573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.255575"
                                 y3="-2.408259"
                                 z3="-0.972744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.618688"
                                 y3="-3.297256"
                                 z3="0.418669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.335699"
                                 y3="-1.171961"
                                 z3="-0.02258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.184306"
                                 y3="0.804761"
                                 z3="1.49021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.384179"
                                 y3="1.733169"
                                 z3="0.036539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.963126"
                                 y3="1.17856"
                                 z3="-2.027989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.429231"
                                 y3="-0.49039"
                                 z3="-2.247511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.158437"
                                 y3="-0.101254"
                                 z3="-2.232309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.10075"
                                 y3="0.518409"
                                 z3="0.805868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.017604"
                                 y3="0.391168"
                                 z3="2.168132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.955495"
                                 y3="1.79565"
                                 z3="1.10487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.649985"
                                 y3="2.303104"
                                 z3="-0.245998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8,13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,9,10,14,12,8,13,15,7,2,3,4,5,6,1/E:(15,16)/CRV:9.3,10.3,12.1,14.1,15.1,16.1/rA:34SO1OO1O1O1NCCCCCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s9s10;;s2s7s12;s1s12;s3s4s8;s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.514978 0.000000 8.299080 4.018939 0.000000 7.219732 3.723704 2.238660 0.000000 1.452219 5.215866 8.779840 7.392492 0.000000 1.453752 5.014578 8.576381 7.566410 2.496066 0.000000 5.125167 2.257312 3.627517 2.914127 5.728142 5.116527 0.000000 6.481684 2.769328 2.360079 2.501726 7.123416 6.500853 1.479711 0.000000 7.382626 4.199409 3.116759 3.352853 8.049686 7.129376 2.395686 1.542144 0.000000 5.436689 3.665355 4.557279 3.514812 5.914712 5.134201 1.490985 2.453805 2.474431 0.000000 6.926554 4.640782 4.263893 3.674923 7.453881 6.528828 2.417293 2.459459 1.540378 1.542012 0.000000 2.709247 2.439015 5.715350 4.573511 3.238941 3.044724 2.504500 3.892619 4.858838 3.002088 4.489201 0.000000 4.051871 1.222213 4.273777 3.515831 4.692956 4.338282 1.397423 2.511087 3.716377 2.585588 3.781481 1.535835 0.000000 1.762873 2.769980 6.641822 5.743727 2.624135 2.602836 3.751839 4.975481 6.071329 4.451345 5.885237 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                  </module>
                  <module cmlx:templateRef="l202.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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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.523801"
                                 y3="0.011395"
                                 z3="0.796979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.255494"
                                 y3="-1.343837"
                                 z3="1.023562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.17243"
                                 y3="-1.827524"
                                 z3="-0.147677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.65828"
                                 y3="-2.257933"
                                 z3="-0.076854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.153365"
                                 y3="0.04991"
                                 z3="-0.38582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.179189"
                                 y3="0.520263"
                                 z3="0.218622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.277698"
                                 y3="0.865545"
                                 z3="0.26769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.261943"
                                 y3="0.881225"
                                 z3="-0.229971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.139707"
                                 y3="0.232808"
                                 z3="-1.929845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.110337"
                                 y3="0.576257"
                                 z3="1.375811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.419487"
                                 y3="0.605483"
                                 z3="1.719195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.997699"
                                 y3="-1.722052"
                                 z3="2.029043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.351111"
                                 y3="-1.243917"
                                 z3="0.964516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.760835"
                                 y3="-1.929473"
                                 z3="-1.165837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.544597"
                                 y3="-2.423888"
                                 z3="0.543115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.152646"
                                 y3="-2.061807"
                                 z3="-1.044261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.765651"
                                 y3="-3.330018"
                                 z3="0.155849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.323527"
                                 y3="-1.018928"
                                 z3="-0.142726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.167197"
                                 y3="0.956704"
                                 z3="1.35994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.461345"
                                 y3="1.843003"
                                 z3="-0.201626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.927328"
                                 y3="1.286332"
                                 z3="-2.184193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.362233"
                                 y3="-0.391233"
                                 z3="-2.402912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.120639"
                                 y3="-0.041161"
                                 z3="-2.35637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.062453"
                                 y3="0.052598"
                                 z3="1.213112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.664237"
                                 y3="0.330222"
                                 z3="2.349141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.203394"
                                 y3="1.65771"
                                 z3="1.20357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.736784"
                                 y3="2.185331"
                                 z3="-0.268889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8,13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,9,10,14,12,8,13,15,7,2,3,4,5,6,1/E:(15,16)/CRV:9.3,10.3,12.1,14.1,15.1,16.1/rA:34SO1OO1O1O1NCCCCCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s9s10;;s2s7s12;s1s12;s3s4s8;s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.698506 0.000000 8.392558 3.924064 0.000000 7.246768 3.538448 2.325441 0.000000 1.637904 5.534132 9.135582 7.690853 0.000000 1.641584 5.227318 8.549753 7.422166 2.849444 0.000000 5.161040 2.314029 3.669780 2.874835 6.078527 4.997150 0.000000 6.514247 2.776164 2.404618 2.493852 7.458449 6.389836 1.475848 0.000000 7.370766 4.245659 3.199916 3.360690 8.377822 6.916899 2.376940 1.556717 0.000000 5.396936 3.723796 4.667411 3.583649 6.266503 4.831381 1.490356 2.469859 2.438219 0.000000 6.940883 4.656133 4.232843 3.482595 7.796288 6.328170 2.386179 2.435471 1.550211 1.548554 0.000000 2.824315 2.458736 5.691740 4.447540 3.598393 3.118956 2.490820 3.862907 4.833935 2.998465 4.466569 0.000000 4.175606 1.276496 4.230354 3.371524 5.051532 4.399182 1.379017 2.467924 3.685980 2.575423 3.735180 1.536972 0.000000 1.948438 2.776783 6.580550 5.625991 2.928200 2.884192 3.704493 4.905519 6.005741 4.396423 5.851385 1.535077 2.481516 0.000000 7.278034 3.158858 1.398537 1.247667 7.965609 7.375521 2.478299 1.534954 2.553877 3.422011 3.200338 4.495589 3.136065 5.561972 0.000000 3.434132 3.309488 6.043923 4.294315 3.486002 3.909167 3.283886 4.572296 5.525054 3.573104 4.905311 1.554880 2.537327 2.554317 4.762830 0.000000 1.916264 5.618152 9.476137 8.670328 2.869662 2.871755 6.482093 7.676860 8.590575 6.897270 8.396087 4.363257 5.414916 3.055400 8.530335 5.177955 0.000000 6.624163 2.597016 2.481086 3.263498 7.691038 6.595390 2.134692 1.101954 2.232187 3.310571 3.388504 4.183900 2.697761 4.923215 2.141264 5.110992 7.537706 0.000000 7.401248 4.565933 3.933327 4.373461 8.574575 6.819797 2.831518 2.178853 1.104761 2.842682 2.199358 5.118862 4.031079 6.134153 3.456880 6.050819 8.452762 2.418213 0.000000 8.423308 4.996977 2.931185 3.486996 9.379677 8.008039 3.329225 2.223272 1.101746 3.417832 2.231222 5.813488 4.590601 6.991173 2.670077 6.380214 9.643712 2.778667 1.787052 0.000000 5.179639 4.087381 5.231703 3.674843 5.793078 4.664784 2.151453 3.275312 3.370425 1.102930 2.212254 2.861913 2.873369 4.370333 3.877037 2.978462 6.870904 4.183364 3.905617 4.230658 0.000000 5.073123 4.147373 5.499733 4.641219 6.127150 4.237838 2.143779 3.148381 2.957415 1.107708 2.208973 3.140966 2.984433 4.342991 4.348034 4.001305 6.455426 3.751728 2.952671 4.007425 1.792128 0.000000 7.434663 5.000092 4.118465 3.001685 8.096574 6.941106 2.883793 2.843198 2.191336 2.186322 1.103965 4.840932 4.135626 6.307078 3.055561 4.947102 9.005166 3.910069 3.095906 2.477992 2.398552 3.074538 0.000000 7.440100 5.620226 5.186985 4.548704 8.343663 6.604855 3.322126 3.410951 2.222114 2.210875 1.102291 5.203461 4.638792 6.561298 4.257902 5.682929 8.875724 4.248770 2.479568 2.742160 2.779868 2.429842 1.788404 0.000000 2.775753 3.294605 6.201988 4.981113 3.741754 2.456370 2.636075 4.092255 4.736373 2.623672 4.170643 1.109263 2.181247 2.151772 4.964346 2.189618 4.380696 4.485043 4.887122 5.786028 2.494076 2.436016 4.683640 4.706555 0.000000 2.468144 2.719597 6.529439 5.954457 3.757024 3.162112 3.790447 4.818298 5.900103 4.601950 5.973567 2.213099 2.645490 1.101604 5.657657 3.521710 2.967670 4.614119 5.856585 6.891112 4.825240 4.410151 6.572086 6.645210 2.621623 0.000000 2.466348 2.925247 6.748624 5.754708 2.914340 3.760050 4.324354 5.404044 6.658776 5.165269 6.560778 2.227089 2.983064 1.099731 5.803607 2.706694 3.333183 5.389205 6.891057 7.569579 5.054081 5.272256 6.890172 7.362705 3.080382 1.819488 0.000000 3.991449 3.117424 5.804869 4.084372 3.873016 4.772417 3.669905 4.735308 5.890966 4.272292 5.464365 2.194078 2.754044 2.830598 4.640376 1.104405 5.538538 5.186633 6.496735 6.646687 3.772048 4.834304 5.399599 6.358033 3.104639 3.769192 2.567813 0.000000 4.333861 3.761054 5.771544 3.793526 4.388714 4.492516 3.107993 4.327887 5.073079 3.082890 4.244834 2.211143 2.827791 3.518609 4.413103 1.103488 6.144857 5.071802 5.718606 5.855105 2.271084 3.692303 4.122029 4.996737 2.535060 4.385645 3.774088 1.783646 0.000000 2.997906 4.251256 7.147962 5.357074 2.655837 3.544827 4.259097 5.614018 6.482570 4.348991 5.740064 2.197039 3.497855 2.780732 5.860423 1.104178 4.821688 6.135236 6.946555 7.372818 3.644994 4.603029 5.797600 6.403409 2.547868 3.848228 2.882547 1.793286 1.793518 0.000000 2.436597 6.640977 10.470476 9.560029 3.034243 3.098641 7.339536 8.596431 9.423911 7.598035 9.113383 5.162919 6.337651 3.984856 9.471720 5.843293 1.098733 8.514993 9.268305 10.496907 7.493015 7.087664 9.720313 9.512902 5.044193 4.001498 4.263216 6.279593 6.764992 5.318636 0.000000 2.476022 5.469814 9.222594 8.646909 3.780437 2.985342 6.264189 7.360622 8.202547 6.704972 8.136539 4.459239 5.294715 3.211632 8.353428 5.544504 1.098595 7.117004 7.938486 9.255895 6.847825 6.162694 8.851025 8.568029 4.380634 2.757935 3.694272 5.952290 6.450561 5.361870 1.822813 0.000000 2.475493 5.573237 9.493728 8.729672 3.036846 3.778638 6.792405 7.911082 8.977443 7.390796 8.875679 4.638310 5.588928 3.172239 8.620900 5.325616 1.099030 7.712417 8.908543 9.988251 7.352143 7.080610 9.418649 9.459431 4.902068 3.119993 3.086704 5.468053 6.375086 5.006268 1.820565 1.834461 0.000000 8.984418 4.512233 0.995467 2.411459 9.590220 9.237019 4.412952 3.280147 4.039762 5.368642 4.909140 6.266383 4.876657 7.157703 1.969102 6.411261 10.112366 3.437771 4.855158 3.664666 5.791744 6.283206 4.598791 5.872380 6.856425 7.199136 7.206579 6.046383 6.098583 7.505937 11.107133 9.933514 10.062488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9120314 0.1865071 0.1772737</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= 204 204 206 206 206 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 49235 LenC2= 8688 LenP2D= 27698.</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= 212 RedAO= T EigKep= 2.60D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34.</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">-1218.21253695911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.11253929744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099997661671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.70419128407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.591651986632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.72184192337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017650639305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.87054607029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148704146918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88719035426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016644283967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88915174427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001961390007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88928619014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134445871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930186821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015678068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930390727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002039065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930413124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930440750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930432152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930450678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930451904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930451950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930451950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930451955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.88930451955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1218.88930452</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">1.215918568382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.784106194599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.890369372691e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.08543095e+00 5.23232570e-02 1.07427373e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">16 8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016864046 0.096550659 0.077120720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001513115 0.066997059 0.030048949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017370288 0.010362113 0.021986742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022064695 -0.003360573 -0.068413899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050288662 0.028900934 -0.179568642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016911119 -0.175155257 0.063628386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790466 -0.012102670 -0.003891757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012546643 0.009570513 0.003471321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006712177 -0.003885827 0.010621845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011261485 0.001765505 -0.003072355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028084 -0.008075925 -0.006994013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005089781 -0.013316251 0.006679796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011240721 -0.061271072 -0.018410892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059192348 0.042717021 0.017142703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011294324 0.002892108 0.054774387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006288082 -0.001597615 -0.018281798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053635228 0.034185409 0.045393885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002063325 -0.005434368 -0.013254895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028863 0.001602024 -0.001123321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001079332 0.001358759 0.000165282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001128918 -0.001963239 0.004393374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061850 0.001290151 -0.001849166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001417366 0.001261856 0.000430077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277332 0.000300843 -0.000013641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000094259 0.009578528 -0.002109271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007467085 -0.007942440 -0.002230517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007931721 -0.007110377 -0.003474622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002008007 0.004836263 0.001994604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003596680 -0.002076297 -0.001148444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349596 -0.001155037 0.002000872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692778 -0.006259233 -0.007860029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008086658 -0.004380819 0.000199867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007281162 0.003205338 -0.005364517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056977 -0.002288083 -0.002991031</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.179568642</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034183048</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">-1218.97999241913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002981816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037399027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002970455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002996070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98003008956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98003011936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98003012269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98003012276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98003012278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98003012277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1218.98003012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.214167176493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.716946273641e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.858255533190e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.214167176493D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4393.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T22:04:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">1.177207 -0.243406 -0.416022 -0.191835 -0.605652 -0.615714 -0.211146 -0.122485 -0.492928 -0.349254 -0.478315 -0.123567 0.230546 -0.728414 0.161784 -0.716413 -0.831953 0.308199 0.248954 0.247952 0.239120 0.230583 0.241111 0.241489 0.258799 0.292828 0.287340 0.230518 0.225528 0.283354 0.299439 0.276693 0.268353 0.377309</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                               size="212">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">0.74103 1.22738 0.97741 1.00612 1.13832 0.59194 1.79804 1.79681 1.79664 0.20975 0.20887 0.20896 0.70591 0.69978 0.69721 0.51216 0.36349 0.37986 1.13252 0.85919 0.97038 0.86874 1.28580 1.03741 1.05348 0.44364 0.24620 0.38135 1.13237 0.85937 0.95471 0.88910 1.11352 1.14075 1.19062 0.34750 0.37197 0.41162 1.13255 0.85913 0.97864 0.85052 1.17597 1.14196 1.05522 0.41309 0.41108 0.20512 1.13287 0.85894 0.97595 1.02509 1.17560 1.18764 0.89491 0.48837 0.49678 0.32869 1.13287 0.85896 0.97451 1.02724 1.21749 0.84751 1.19420 0.51496 0.30510 0.50733 1.15922 0.83099 0.82248 0.70379 0.96528 0.96725 1.14357 0.11195 0.08778 0.37500 1.17433 0.81407 0.73575 0.59966 0.78253 0.90960 0.91640 0.00346 0.04679 0.15479 1.17429 0.81419 0.72443 0.65902 0.92567 0.82557 0.90854 0.21350 0.07101 0.15975 1.17433 0.81426 0.73500 0.63317 0.91794 0.76247 0.94911 0.11527 0.05482 0.21571 1.17428 0.81424 0.72332 0.64243 0.84416 0.91672 0.90543 0.08492 0.20982 0.15790 1.17426 0.81405 0.71865 0.62843 0.83635 0.93161 0.87646 0.03558 0.11403 0.01810 1.17453 0.81403 0.78722 0.26149 0.88177 0.84024 0.76258 0.05698 0.03534 0.15694 1.17442 0.81397 0.72705 0.79768 0.76903 0.88939 0.95217 0.09933 0.16915 0.25764 1.17471 0.81388 0.81407 0.23236 0.76956 0.77058 0.87363 0.12423 0.14870 0.08940 1.17423 0.81431 0.72388 0.71238 0.94492 0.93346 0.83094 0.21631 0.22058 0.10734 1.17432 0.81426 0.73478 0.78571 0.88705 0.94066 0.85836 0.20493 0.18957 0.14782 0.50830 0.18167 0.51303 0.24771 0.51223 0.23757 0.51557 0.23920 0.51385 0.24548 0.51263 0.24028 0.51298 0.24903 0.50712 0.21490 0.50627 0.21413 0.50373 0.20061 0.50781 0.26010 0.51172 0.26917 0.50547 0.23286 0.50046 0.20627 0.50194 0.23455 0.50178 0.23298 0.47205 0.14701</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.940300 -0.278713 -0.411510 -0.223274 -0.564843 -0.580149 -0.167306 -0.137386 -0.475968 -0.372085 -0.473205 -0.147522 0.228889 -0.649828 0.188879 -0.678353 -0.737455 0.310028 0.239252 0.250197 0.245232 0.240675 0.247089 0.237982 0.277980 0.279607 0.295662 0.232093 0.219109 0.261666 0.293267 0.263509 0.265235 0.380947</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">1.24534637e+00 -1.91644335e-01 1.47161666e+00</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">3.1654 -0.4871 3.7405</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9242</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.4648 -111.3113 -112.7897</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.4830 -15.9468 0.0189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.0572 -2.7893 -4.2678 -15.4830 -15.9468 0.0189</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">175.9653 12.6755 21.5097 75.6656 69.5736 90.0615 31.2077 -4.5720 -9.4559 -20.9265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5817.2318 -957.0053 -661.2933 0.9508 -540.4223 4.5988 -3.0244 -36.3223 27.7349 -1147.7215 -1250.4506 -280.3660 18.2283 -18.1843 -12.5117</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">-1218.9800301</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.523E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.961E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.2468233,-2.0738026,-3.1730207,-11.5112096,-11.8560525,0.0140145</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H17N1O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2453464 -0.1916443 1.4716167</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="-3.94303475"
                        y3="-0.11584177"
                        z3="0.02286083">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025840 0.000029361 0.000031820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004161 0.000022219 0.000028580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000030451 0.000024182 0.000025125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014516 0.000001230 0.000049137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017031 0.000002065 -0.000037683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009663 -0.000020288 0.000009290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030459 -0.000029479 -0.000037180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040736 0.000059945 -0.000007605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031580 -0.000008620 0.000018948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021001 0.000029564 0.000024973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002505 -0.000010955 -0.000015530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003395 0.000023043 -0.000019968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003319 -0.000028625 -0.000036029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023948 -0.000016555 -0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000064021 -0.000046879 -0.000063255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006898 -0.000009971 0.000014893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001654 0.000008120 -0.000010734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002154 -0.000011280 0.000004142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013631 0.000003467 -0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006710 -0.000000176 -0.000001258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004570 -0.000000559 0.000003484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005173 -0.000010611 0.000001747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001527 0.000002348 0.000005669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000091 0.000000083 0.000007720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002204 -0.000006234 0.000008405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005334 -0.000012218 -0.000003883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003036 0.000004977 0.000010841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000702 -0.000000901 -0.000005007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002509 0.000002213 -0.000002778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001648 -0.000000147 0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000929 -0.000001240 0.000004621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001501 0.000004929 0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001167 0.000000459 -0.000005075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002211 -0.000003467 -0.000002511</array>
                     </property>
                  </atom>
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                        x3="0.34004629"
                        y3="1.71750291"
                        z3="0.63115564"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.25664642"
                        y3="1.63180645"
                        z3="0.4049305"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.0752129"
                        y3="0.90948144"
                        z3="-1.46326098"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.589441"
                        y3="0.27607177"
                        z3="-1.43016766"/>
                  <atom elementType="O"
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                        x3="-3.62524431"
                        y3="-1.68090711"
                        z3="0.40283251"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.20362723"
                        y3="-0.40072738"
                        z3="0.28178806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.52380143"
                        y3="0.01139522"
                        z3="0.7969792"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.25549437"
                        y3="-1.34383673"
                        z3="1.02356247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17243023"
                        y3="-1.82752378"
                        z3="-0.14767661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65828045"
                        y3="-2.25793294"
                        z3="-0.07685398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15336478"
                        y3="0.04991006"
                        z3="-0.38582022"/>
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                        x3="0.17918941"
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                        z3="0.21862167"/>
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                        x3="-2.27769763"
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                        z3="0.26768958"/>
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                        x3="3.26194346"
                        y3="0.88122498"
                        z3="-0.22997051"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.1397075"
                        y3="0.2328084"
                        z3="-1.92984486"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.11033705"
                        y3="0.57625674"
                        z3="1.37581066"/>
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                        id="a18"
                        x3="2.41948692"
                        y3="0.60548252"
                        z3="1.71919498"/>
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                        x3="4.35111056"
                        y3="-1.2439174"
                        z3="0.96451579"/>
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                        z3="-1.16583736"/>
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                        y3="-2.06180688"
                        z3="-1.04426076"/>
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                        x3="-1.32352696"
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                        z3="-0.14272608"/>
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                        x3="-2.16719693"
                        y3="0.95670416"
                        z3="1.35993982"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.46134544"
                        y3="1.84300313"
                        z3="-0.20162591"/>
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                        id="a28"
                        x3="-0.92732786"
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                        z3="-2.18419288"/>
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                        z3="-2.40291188"/>
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                        id="a30"
                        x3="-2.12063878"
                        y3="-0.04116143"
                        z3="-2.35636975"/>
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                        id="a31"
                        x3="-6.06245278"
                        y3="0.05259762"
                        z3="1.21311208"/>
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                        x3="-4.66423669"
                        y3="0.33022249"
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                        x3="-5.20339427"
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                        id="a34"
                        x3="4.73678418"
                        y3="2.18533118"
                        z3="-0.26888912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
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                  <bond atomRefs2="a16 a30" order="S"/>
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                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17569999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8,13H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,9,10,14,12,8,13,15,7,2,3,4,5,6,1/E:(15,16)/CRV:9.3,10.3,12.1,14.1,15.1,16.1/rA:34SO1OO1O1O1NCCCCCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s9s10;;s2s7s12;s1s12;s3s4s8;s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181961</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H17NO5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.94304"
                        y3="-0.11584"
                        z3="0.02286"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.34005"
                        y3="1.7175"
                        z3="0.63116"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.25665"
                        y3="1.63181"
                        z3="0.40493"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.07521"
                        y3="0.90948"
                        z3="-1.46326"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.58944"
                        y3="0.27607"
                        z3="-1.43017"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.62524"
                        y3="-1.68091"
                        z3="0.40283"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.20363"
                        y3="-0.40073"
                        z3="0.28179"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5238"
                        y3="0.0114"
                        z3="0.79698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.25549"
                        y3="-1.34384"
                        z3="1.02356"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17243"
                        y3="-1.82752"
                        z3="-0.14768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65828"
                        y3="-2.25793"
                        z3="-0.07685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15336"
                        y3="0.04991"
                        z3="-0.38582"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.17919"
                        y3="0.52026"
                        z3="0.21862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2777"
                        y3="0.86555"
                        z3="0.26769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.26194"
                        y3="0.88123"
                        z3="-0.22997"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.13971"
                        y3="0.23281"
                        z3="-1.92985"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.11034"
                        y3="0.57626"
                        z3="1.37581"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.41949"
                        y3="0.60548"
                        z3="1.7192"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9977"
                        y3="-1.72205"
                        z3="2.02904"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.35111"
                        y3="-1.24392"
                        z3="0.96452"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.76084"
                        y3="-1.92947"
                        z3="-1.16584"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5446"
                        y3="-2.42389"
                        z3="0.54312"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.15265"
                        y3="-2.06181"
                        z3="-1.04426"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.76565"
                        y3="-3.33002"
                        z3="0.15585"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.32353"
                        y3="-1.01893"
                        z3="-0.14273"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1672"
                        y3="0.9567"
                        z3="1.35994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.46135"
                        y3="1.8430"
                        z3="-0.20163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.92733"
                        y3="1.28633"
                        z3="-2.18419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.36223"
                        y3="-0.39123"
                        z3="-2.40291"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.12064"
                        y3="-0.04116"
                        z3="-2.35637"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.06245"
                        y3="0.0526"
                        z3="1.21311"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.66424"
                        y3="0.33022"
                        z3="2.34914"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.20339"
                        y3="1.65771"
                        z3="1.20357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.73678"
                        y3="2.18533"
                        z3="-0.26889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17569999999984</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/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8,13H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,9,10,14,12,8,13,15,7,2,3,4,5,6,1/E:(15,16)/CRV:9.3,10.3,12.1,14.1,15.1,16.1/rA:34SO1OO1O1O1NCCCCCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s9s10;;s2s7s12;s1s12;s3s4s8;s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3070.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=000181961-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">000181961</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 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 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="34">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000221 0.000060 0.074340 0.029645</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.843452e-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">1425.5435475058</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-3.943035"
                                 y3="-0.115842"
                                 z3="0.022861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.340046"
                                 y3="1.717503"
                                 z3="0.631156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.256646"
                                 y3="1.631806"
                                 z3="0.40493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.075213"
                                 y3="0.909481"
                                 z3="-1.463261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.589441"
                                 y3="0.276072"
                                 z3="-1.430168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.625244"
                                 y3="-1.680907"
                                 z3="0.402833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.203627"
                                 y3="-0.400727"
                                 z3="0.281788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.523801"
                                 y3="0.011395"
                                 z3="0.796979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.255494"
                                 y3="-1.343837"
                                 z3="1.023562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.17243"
                                 y3="-1.827524"
                                 z3="-0.147677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.65828"
                                 y3="-2.257933"
                                 z3="-0.076854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.153365"
                                 y3="0.04991"
                                 z3="-0.38582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.179189"
                                 y3="0.520263"
                                 z3="0.218622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.277698"
                                 y3="0.865545"
                                 z3="0.26769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.261943"
                                 y3="0.881225"
                                 z3="-0.229971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.139707"
                                 y3="0.232808"
                                 z3="-1.929845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.110337"
                                 y3="0.576257"
                                 z3="1.375811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.419487"
                                 y3="0.605483"
                                 z3="1.719195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.997699"
                                 y3="-1.722052"
                                 z3="2.029043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.351111"
                                 y3="-1.243917"
                                 z3="0.964516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.760835"
                                 y3="-1.929473"
                                 z3="-1.165837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.544597"
                                 y3="-2.423888"
                                 z3="0.543115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.152646"
                                 y3="-2.061807"
                                 z3="-1.044261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.765651"
                                 y3="-3.330018"
                                 z3="0.155849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.323527"
                                 y3="-1.018928"
                                 z3="-0.142726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.167197"
                                 y3="0.956704"
                                 z3="1.35994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.461345"
                                 y3="1.843003"
                                 z3="-0.201626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.927328"
                                 y3="1.286332"
                                 z3="-2.184193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.362233"
                                 y3="-0.391233"
                                 z3="-2.402912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.120639"
                                 y3="-0.041161"
                                 z3="-2.35637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.062453"
                                 y3="0.052598"
                                 z3="1.213112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.664237"
                                 y3="0.330222"
                                 z3="2.349141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.203394"
                                 y3="1.65771"
                                 z3="1.20357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.736784"
                                 y3="2.185331"
                                 z3="-0.268889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8,13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,9,10,14,12,8,13,15,7,2,3,4,5,6,1/E:(15,16)/CRV:9.3,10.3,12.1,14.1,15.1,16.1/rA:34SO1OO1O1O1NCCCCCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s9s10;;s2s7s12;s1s12;s3s4s8;s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.698506 0.000000 8.392557 3.924064 0.000000 7.246768 3.538449 2.325441 0.000000 1.637904 5.534132 9.135582 7.690853 0.000000 1.641584 5.227317 8.549752 7.422166 2.849445 0.000000 5.161040 2.314029 3.669779 2.874835 6.078527 4.997150 0.000000 6.514247 2.776164 2.404618 2.493852 7.458448 6.389835 1.475847 0.000000 7.370766 4.245659 3.199916 3.360689 8.377822 6.916898 2.376940 1.556717 0.000000 5.396936 3.723797 4.667411 3.583649 6.266503 4.831380 1.490357 2.469859 2.438219 0.000000 6.940883 4.656133 4.232843 3.482595 7.796288 6.328170 2.386180 2.435471 1.550210 1.548554 0.000000 2.824315 2.458736 5.691740 4.447540 3.598393 3.118956 2.490820 3.862907 4.833935 2.998465 4.466569 0.000000 4.175606 1.276496 4.230354 3.371524 5.051531 4.399181 1.379016 2.467924 3.685980 2.575424 3.735180 1.536972 0.000000 1.948438 2.776783 6.580550 5.625991 2.928200 2.884192 3.704493 4.905518 6.005741 4.396423 5.851385 1.535077 2.481516 0.000000 7.278034 3.158858 1.398537 1.247666 7.965608 7.375521 2.478298 1.534954 2.553877 3.422011 3.200339 4.495589 3.136065 5.561972 0.000000 3.434132 3.309489 6.043922 4.294315 3.486003 3.909167 3.283885 4.572295 5.525053 3.573103 4.905311 1.554880 2.537327 2.554318 4.762829 0.000000 1.916264 5.618152 9.476137 8.670329 2.869662 2.871755 6.482093 7.676860 8.590574 6.897270 8.396087 4.363257 5.414915 3.055399 8.530335 5.177955 0.000000 6.624164 2.597016 2.481085 3.263498 7.691038 6.595389 2.134693 1.101955 2.232188 3.310572 3.388505 4.183900 2.697761 4.923215 2.141265 5.110992 7.537706 0.000000 7.401248 4.565933 3.933326 4.373461 8.574575 6.819797 2.831518 2.178853 1.104761 2.842682 2.199358 5.118862 4.031079 6.134153 3.456880 6.050818 8.452762 2.418213 0.000000 8.423308 4.996977 2.931185 3.486996 9.379677 8.008039 3.329225 2.223272 1.101747 3.417833 2.231223 5.813489 4.590601 6.991173 2.670078 6.380214 9.643713 2.778667 1.787052 0.000000 5.179638 4.087381 5.231703 3.674842 5.793078 4.664783 2.151452 3.275311 3.370424 1.102930 2.212254 2.861913 2.873368 4.370333 3.877036 2.978461 6.870904 4.183364 3.905617 4.230659 0.000000 5.073123 4.147374 5.499732 4.641219 6.127151 4.237838 2.143780 3.148380 2.957415 1.107708 2.208972 3.140967 2.984434 4.342992 4.348034 4.001305 6.455426 3.751728 2.952671 4.007426 1.792128 0.000000 7.434663 5.000092 4.118464 3.001684 8.096574 6.941106 2.883794 2.843198 2.191335 2.186323 1.103965 4.840932 4.135626 6.307079 3.055561 4.947101 9.005166 3.910070 3.095907 2.477993 2.398552 3.074538 0.000000 7.440100 5.620226 5.186984 4.548703 8.343663 6.604855 3.322127 3.410950 2.222113 2.210875 1.102291 5.203461 4.638792 6.561298 4.257902 5.682928 8.875724 4.248770 2.479568 2.742160 2.779868 2.429841 1.788404 0.000000 2.775753 3.294605 6.201987 4.981113 3.741754 2.456370 2.636075 4.092254 4.736373 2.623672 4.170643 1.109263 2.181247 2.151772 4.964346 2.189618 4.380696 4.485043 4.887122 5.786028 2.494076 2.436017 4.683640 4.706555 0.000000 2.468144 2.719597 6.529438 5.954457 3.757024 3.162111 3.790447 4.818298 5.900103 4.601950 5.973566 2.213099 2.645490 1.101604 5.657656 3.521711 2.967670 4.614119 5.856585 6.891113 4.825240 4.410151 6.572086 6.645210 2.621623 0.000000 2.466348 2.925247 6.748623 5.754708 2.914341 3.760050 4.324353 5.404043 6.658775 5.165269 6.560778 2.227088 2.983064 1.099731 5.803606 2.706695 3.333183 5.389205 6.891057 7.569579 5.054080 5.272256 6.890172 7.362705 3.080381 1.819488 0.000000 3.991449 3.117424 5.804868 4.084372 3.873016 4.772417 3.669905 4.735308 5.890966 4.272292 5.464364 2.194078 2.754045 2.830599 4.640376 1.104405 5.538538 5.186633 6.496735 6.646687 3.772048 4.834305 5.399599 6.358033 3.104639 3.769192 2.567813 0.000000 4.333862 3.761055 5.771543 3.793526 4.388714 4.492517 3.107993 4.327887 5.073079 3.082889 4.244834 2.211144 2.827791 3.518609 4.413102 1.103488 6.144858 5.071802 5.718605 5.855105 2.271083 3.692303 4.122029 4.996736 2.535060 4.385645 3.774088 1.783646 0.000000 2.997907 4.251256 7.147962 5.357074 2.655837 3.544828 4.259097 5.614018 6.482570 4.348991 5.740064 2.197039 3.497855 2.780733 5.860423 1.104179 4.821688 6.135236 6.946555 7.372819 3.644994 4.603030 5.797601 6.403410 2.547869 3.848228 2.882547 1.793286 1.793518 0.000000 2.436596 6.640977 10.470476 9.560029 3.034244 3.098642 7.339536 8.596431 9.423911 7.598035 9.113383 5.162919 6.337651 3.984856 9.471720 5.843294 1.098733 8.514993 9.268305 10.496907 7.493014 7.087665 9.720313 9.512903 5.044193 4.001498 4.263216 6.279593 6.764993 5.318636 0.000000 2.476022 5.469814 9.222593 8.646909 3.780437 2.985341 6.264189 7.360621 8.202547 6.704972 8.136538 4.459239 5.294715 3.211632 8.353428 5.544504 1.098594 7.117004 7.938486 9.255895 6.847824 6.162694 8.851025 8.568029 4.380634 2.757935 3.694273 5.952290 6.450561 5.361870 1.822812 0.000000 2.475493 5.573236 9.493727 8.729672 3.036847 3.778637 6.792405 7.911082 8.977442 7.390795 8.875678 4.638310 5.588927 3.172238 8.620899 5.325616 1.099030 7.712416 8.908542 9.988251 7.352142 7.080610 9.418649 9.459431 4.902068 3.119993 3.086704 5.468053 6.375086 5.006267 1.820565 1.834461 0.000000 8.984418 4.512233 0.995467 2.411459 9.590220 9.237019 4.412951 3.280147 4.039762 5.368642 4.909140 6.266383 4.876658 7.157703 1.969102 6.411261 10.112366 3.437770 4.855157 3.664666 5.791744 6.283206 4.598791 5.872380 6.856425 7.199136 7.206579 6.046383 6.098583 7.505937 11.107133 9.933514 10.062488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H17NO5S</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="-3.640486"
                                 y3="0.108544"
                                 z3="-0.046262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.649714"
                                 y3="-1.637756"
                                 z3="-0.834032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.564776"
                                 y3="-1.573026"
                                 z3="-0.576385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.371223"
                                 y3="-1.069746"
                                 z3="1.354888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.294387"
                                 y3="-0.447161"
                                 z3="1.348849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.323707"
                                 y3="1.707129"
                                 z3="-0.24368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.506983"
                                 y3="0.428091"
                                 z3="-0.240658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.830913"
                                 y3="0.079119"
                                 z3="-0.791614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.561136"
                                 y3="1.452336"
                                 z3="-0.85809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.470436"
                                 y3="1.796661"
                                 z3="0.348278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.95579"
                                 y3="2.234364"
                                 z3="0.335702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.852866"
                                 y3="-0.098855"
                                 z3="0.357362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.484072"
                                 y3="-0.4955"
                                 z3="-0.28882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.971788"
                                 y3="-0.836305"
                                 z3="-0.391397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.564939"
                                 y3="-0.900983"
                                 z3="0.133961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.847659"
                                 y3="-0.456363"
                                 z3="1.870575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.798631"
                                 y3="-0.426587"
                                 z3="-1.476089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.733076"
                                 y3="-0.406234"
                                 z3="-1.776076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.308323"
                                 y3="1.942233"
                                 z3="-1.815473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.656598"
                                 y3="1.347839"
                                 z3="-0.804333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.052824"
                                 y3="1.781446"
                                 z3="1.368975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.845351"
                                 y3="2.466948"
                                 z3="-0.273816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.445017"
                                 y3="1.930031"
                                 z3="1.27739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.062312"
                                 y3="3.32612"
                                 z3="0.227219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.023805"
                                 y3="0.990479"
                                 z3="0.236547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.854863"
                                 y3="-0.802345"
                                 z3="-1.486252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.156129"
                                 y3="-1.861096"
                                 z3="-0.03752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.634598"
                                 y3="-1.531706"
                                 z3="2.004564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.074169"
                                 y3="0.110812"
                                 z3="2.416204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.831566"
                                 y3="-0.234085"
                                 z3="2.319718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.752722"
                                 y3="0.073838"
                                 z3="-1.260452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.347477"
                                 y3="-0.070709"
                                 z3="-2.412423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.890475"
                                 y3="-1.520745"
                                 z3="-1.428656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.042178"
                                 y3="-2.199022"
                                 z3="0.032852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8,13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,9,10,14,12,8,13,15,7,2,3,4,5,6,1/E:(15,16)/CRV:9.3,10.3,12.1,14.1,15.1,16.1/rA:34SO1OO1O1O1NCCCCCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s8;s7;s9s10;;s2s7s12;s1s12;s3s4s8;s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9120314 0.1865071 0.1772737</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= 9870 NPrTT= 49235 LenC2= 8688 LenP2D= 27698.</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= 212 RedAO= T EigKep= 2.60D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34.</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">-1218.24982455936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.42635347708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.823471082284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.52149706329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.095143586218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.75773500189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236237938598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.86504716576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107312163873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.94946269944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084415533676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.97198230421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022519604770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.97897407409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006991769880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.97997877589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001004701804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98001307307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034297172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98001772124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004648177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002572853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008007285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002469841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001030121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002625585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001557441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002627335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002634447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002634524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002634555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002634563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.98002634567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1218.98002635</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.214167241341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.716946316267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.858255501074e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523540 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=259736112.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.94D-15 1.00D-09 XBig12= 2.37D+02 5.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.94D-15 1.00D-09 XBig12= 1.55D+02 2.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.94D-15 1.00D-09 XBig12= 3.93D-01 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.94D-15 1.00D-09 XBig12= 1.73D-04 1.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.94D-15 1.00D-09 XBig12= 1.87D-08 1.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.94D-15 1.00D-09 XBig12= 1.52D-12 1.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.94D-15 1.00D-09 XBig12= 4.92D-16 1.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 105 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 153.67 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">186.777 4.425 141.514 -1.264 0.696 132.705</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">267.328 14.394 302.699 -27.439 -3.684 277.108</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">PT2257.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T22:14:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.28374 -18.82127 -18.77802 -18.75440 -18.75326 -18.73918 -14.04503 -10.04666 -10.00598 -9.96920 -9.95489 -9.95257 -9.95140 -9.93562 -9.92850 -9.92166 -9.89350 -7.87626 -5.89602 -5.89437 -5.89319 -1.02768 -0.95778 -0.95566 -0.94725 -0.87804 -0.86514 -0.76228 -0.74038 -0.71682 -0.70885 -0.65685 -0.62255 -0.60213 -0.58239 -0.56277 -0.53880 -0.50509 -0.48787 -0.47410 -0.44600 -0.43730 -0.43427 -0.42680 -0.42000 -0.41840 -0.41137 -0.40655 -0.39738 -0.38728 -0.38194 -0.37763 -0.37291 -0.35877 -0.35106 -0.34391 -0.33420 -0.33200 -0.32651 -0.32031 -0.31487 -0.30953 -0.28585 -0.24425 -0.24081 -0.23281 -0.22728 -0.22571 -0.21866 -0.20935</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.07175 -0.06284 -0.03694 -0.02338 -0.01479 0.01329 0.02769 0.05960 0.06151 0.07199 0.07884 0.09448 0.09989 0.10469 0.11112 0.11231 0.11841 0.12321 0.13445 0.13833 0.14751 0.14969 0.15678 0.16243 0.16579 0.17486 0.18185 0.18462 0.19304 0.19917 0.20971 0.22246 0.22547 0.22845 0.23681 0.24230 0.25217 0.25819 0.26934 0.27096 0.28469 0.28869 0.30317 0.31582 0.31675 0.33879 0.34599 0.35388 0.36702 0.37308 0.38590 0.39650 0.40383 0.40933 0.42396 0.43502 0.44365 0.44812 0.45046 0.46213 0.47697 0.49433 0.49780 0.50561 0.53283 0.54945 0.56030 0.58130 0.60103 0.61567 0.63487 0.65755 0.67348 0.69812 0.70994 0.71391 0.72689 0.74388 0.75350 0.77780 0.79603 0.80386 0.81209 0.82334 0.82671 0.85329 0.86074 0.88182 0.89767 0.90362 0.92834 0.94725 0.95588 0.96571 0.98998 0.99452 1.00713 1.01634 1.02893 1.04414 1.05238 1.07693 1.09079 1.10428 1.13891 1.15787 1.15924 1.16802 1.17809 1.20634 1.24952 1.26801 1.29633 1.34784 1.37311 1.40970 1.49391 1.55164 1.59336 1.71554 1.73722 5.07355 5.10717 5.17104 7.31305 22.37213 22.43216 22.50248 22.50710 22.55024 22.57936 22.60150 22.63481 22.64383 22.66495 31.52189 41.41201 41.44035 41.44543 41.53298 41.56974 191.54547</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.940403 -0.278677 -0.411508 -0.223304 -0.564874 -0.580174 -0.167524 -0.137076 -0.476205 -0.372034 -0.473037 -0.147749 0.228878 -0.649817 0.188910 -0.678283 -0.737441 0.309986 0.239273 0.250194 0.245228 0.240693 0.247044 0.237970 0.278026 0.279616 0.295667 0.232120 0.219109 0.261656 0.293258 0.263498 0.265232 0.380942</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.940403 -0.278677 -0.030566 -0.223304 -0.564874 -0.580174 -0.167524 0.172910 0.013262 0.113887 0.011978 0.130277 0.228878 -0.074534 0.188910 0.034601 0.084547</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">1.25324500e+00 3.59716023e-01 -1.43278597e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86776711e+02 4.42473645e+00 1.41514404e+02 -1.26359016e+00 6.95728025e-01 1.32705490e+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">-8.5375 -5.9287 -0.0019 -0.0019 -0.0016 6.6137 22.3982 28.4668 34.6142</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">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="96">22.2172 28.0810 34.5166 51.8284 57.3522 75.2807 93.5499 126.2200 133.9669 146.1270 163.7050 179.1164 190.3007 197.6063 237.1642 246.0084 254.3246 265.3863 309.0620 323.0666 337.6502 357.7613 389.7680 434.0937 526.9568 529.5020 554.1965 584.2653 599.2414 626.9681 694.8542 709.9340 728.3087 785.6950 793.3193 822.8079 836.0834 867.8742 879.8709 898.0395 911.6699 920.9885 966.0591 967.8014 981.5896 995.4206 1044.0930 1049.5457 1051.9916 1063.6962 1098.0967 1122.6914 1151.1813 1164.7364 1187.9310 1189.9787 1219.1293 1238.3010 1251.3862 1261.6856 1291.1882 1300.1762 1303.3303 1326.3886 1335.0569 1337.9613 1358.6329 1385.6459 1403.5910 1410.6789 1413.6241 1425.2420 1469.8454 1472.5267 1474.9452 1480.8614 1490.2556 1568.5226 1668.0693 2983.3482 2984.2551 2991.1500 3020.7968 3026.0472 3028.5299 3052.3563 3063.4279 3068.1756 3091.4043 3093.1798 3095.8689 3103.6214 3148.8815 3177.6368 3181.2834 3515.6832</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.6775 5.5271 5.8171 6.0563 5.0458 6.1560 3.5435 3.3684 3.9421 1.3097 2.1585 2.6764 1.4723 2.9326 4.0585 3.0047 3.4476 2.7875 3.7049 6.0846 6.1711 6.3236 6.3597 3.0440 4.4846 4.7242 2.3210 3.1770 2.8505 2.0499 4.0500 6.2660 3.7582 4.2133 3.7991 3.4873 2.3913 1.9044 2.9724 1.6613 1.7683 2.6219 1.8915 1.6200 1.4470 2.0403 2.3733 2.0326 1.6987 1.7553 1.8832 2.0563 1.5943 1.4652 1.7437 2.0261 1.2301 1.2424 1.5962 1.6277 1.4403 1.1938 1.3213 1.3226 1.4701 1.4428 1.6583 1.6625 1.2130 1.2696 1.3663 1.0544 1.0857 1.0603 1.0803 1.0734 1.0894 7.8685 8.7231 1.0821 1.0651 1.0354 1.0640 1.0629 1.0249 1.0564 1.0980 1.0858 1.1017 1.1014 1.1001 1.1051 1.1103 1.1070 1.1076 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0017 0.0026 0.0041 0.0096 0.0098 0.0206 0.0183 0.0316 0.0417 0.0165 0.0341 0.0506 0.0314 0.0675 0.1345 0.1071 0.1314 0.1157 0.2085 0.3742 0.4145 0.4769 0.5692 0.3380 0.7337 0.7804 0.4200 0.6390 0.6031 0.4748 1.1521 1.8607 1.1745 1.5324 1.4087 1.3910 0.9849 0.8451 1.3558 0.7894 0.8660 1.3103 1.0401 0.8940 0.8214 1.1911 1.5243 1.3192 1.1077 1.1701 1.3379 1.5271 1.2448 1.1711 1.4498 1.6904 1.0772 1.1225 1.4727 1.5266 1.4147 1.1890 1.3224 1.3710 1.5439 1.5218 1.8035 1.8807 1.4080 1.4886 1.6087 1.2619 1.3819 1.3546 1.3847 1.3869 1.4254 11.4058 14.3004 5.6744 5.5885 5.4578 5.7206 5.7346 5.5383 5.7990 6.0712 6.0225 6.2035 6.2088 6.2124 6.2718 6.4867 6.5859 6.6044 7.7495</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">6.4169 0.6984 1.4594 2.0440 3.8925 4.5533 9.8157 3.0182 4.9042 0.4292 1.0865 0.4128 1.0309 1.6549 7.4521 6.5609 1.0650 2.6721 6.5919 11.2055 9.5982 68.0013 9.2779 1.1356 13.4744 34.5576 10.4876 39.5740 78.9271 52.8961 26.4766 6.8328 6.3587 23.1005 25.5636 24.0721 3.7253 2.6312 42.8790 1.1946 20.4727 4.8006 7.5145 26.9499 30.9273 8.4784 252.3420 68.0381 26.4048 15.7546 12.8756 16.9163 3.7004 4.2685 16.7038 7.5370 0.5623 9.1015 21.4696 6.2148 11.5092 1.2240 3.0164 3.3065 20.7056 8.6975 32.0057 104.9515 9.3101 76.2588 75.1424 12.1025 8.5509 27.6126 18.8186 14.2333 1.6550 251.4407 170.0889 12.2489 31.3817 15.6665 21.7279 19.8912 1.2864 6.9065 18.4469 3.8081 18.5189 8.4683 23.7412 30.1726 0.6296 0.8810 1.2280 30.2019</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">16 8 8 8 8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">-0.01 0.00 0.04 0.00 -0.06 0.03 0.06 0.02 0.13 0.00 0.11 0.07 -0.08 -0.22 -0.09 0.03 0.02 0.30 0.00 -0.03 -0.04 0.00 -0.06 -0.01 -0.02 -0.05 -0.12 -0.01 -0.01 -0.10 -0.02 0.02 -0.16 0.00 -0.01 -0.03 0.00 -0.04 -0.01 -0.01 0.01 -0.04 0.02 0.03 0.07 -0.01 -0.01 -0.03 0.05 0.26 -0.11 0.01 -0.14 0.02 -0.05 -0.12 -0.15 -0.02 -0.02 -0.13 0.03 0.02 -0.08 -0.04 -0.05 -0.10 0.01 0.10 -0.15 -0.04 0.02 -0.24 0.02 -0.01 -0.02 -0.02 0.05 -0.04 -0.01 0.00 -0.07 -0.05 -0.02 -0.03 0.01 -0.04 -0.03 0.00 0.03 -0.02 0.04 0.23 -0.06 0.09 0.42 -0.02 0.04 0.25 -0.30 0.07 0.08 0.19 0.02 0.05 -0.04 -0.01 -0.09 0.09 0.06 0.11 -0.12 0.16 0.05 -0.04 -0.11 0.15 -0.06 0.16 0.02 -0.07 -0.04 -0.07 0.08 -0.06 0.00 -0.01 -0.14 0.04 -0.08 -0.07 -0.08 0.09 -0.09 0.01 -0.03 -0.02 -0.12 0.11 -0.02 -0.10 0.10 -0.02 -0.09 0.10 0.06 0.05 -0.05 -0.03 -0.13 0.11 0.07 0.10 -0.10 -0.11 -0.02 0.01 -0.25 0.01 -0.06 -0.13 0.10 -0.17 0.02 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