<?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">000208081</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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,noeigentest)</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="-3.05734"
                        y3="1.42633"
                        z3="-0.46847"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.36474"
                        y3="0.09497"
                        z3="1.95778"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.80937"
                        y3="0.27728"
                        z3="0.24393"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.46834"
                        y3="-0.1971"
                        z3="-0.22906"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9411"
                        y3="-0.61251"
                        z3="-0.1574"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.61045"
                        y3="0.55776"
                        z3="0.60702"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.26801"
                        y3="0.11575"
                        z3="0.16423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31137"
                        y3="0.12557"
                        z3="-1.71719"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.91011"
                        y3="-1.98236"
                        z3="0.54543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.00363"
                        y3="0.21346"
                        z3="0.21198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.49906"
                        y3="1.31359"
                        z3="-0.75236"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66563"
                        y3="-0.97377"
                        z3="0.31365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.03076"
                        y3="-0.91137"
                        z3="-0.15923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.39212"
                        y3="0.31884"
                        z3="-0.61418"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.32502"
                        y3="-1.29789"
                        z3="-0.06348"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.87417"
                        y3="-0.77361"
                        z3="-1.2650"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.42334"
                        y3="1.65845"
                        z3="0.59423"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.79448"
                        y3="0.38763"
                        z3="1.26869"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.27347"
                        y3="0.44662"
                        z3="1.22088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.10803"
                        y3="-0.59838"
                        z3="0.06725"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.67739"
                        y3="-0.1578"
                        z3="-2.09272"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.45884"
                        y3="1.19597"
                        z3="-1.91167"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.06101"
                        y3="-0.40579"
                        z3="-2.31599"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.96795"
                        y3="-2.50851"
                        z3="0.35629"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.01295"
                        y3="-1.88621"
                        z3="1.63154"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.72024"
                        y3="-2.62914"
                        z3="0.1955"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6186"
                        y3="1.00892"
                        z3="-1.79711"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64384"
                        y3="2.00389"
                        z3="-0.71202"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39358"
                        y3="1.87257"
                        z3="-0.46087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.0673"
                        y3="0.4088"
                        z3="2.56026"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.23681"
                        y3="-1.88521"
                        z3="0.71086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.67543"
                        y3="-1.78025"
                        z3="-0.13879"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.33796"
                        y3="0.63531"
                        z3="-1.01811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 19 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.18879999999996</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/C11H19NOS/c1-4-8(2)12-9(3)11(13)10-6-5-7-14-10/h5-9,11-13H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,13,12,14,5,4,10,6,3,2,1/CRV:5.3,6.3,7.3,10.3/rA:33SONCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s5;s1s6;s7;s10;s12;s1s13;s4;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s2;s12;s13;s14;/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-29307.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=000208081.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000208081</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 14 6 30 4 5 18 6 8 15 7 9 16 10 17 11 19 20 21 22 23 24 25 26 12 27 28 29 13 31 14 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7448 1.7405 1.4488 0.9773 1.499 1.4945 1.0308 1.5597 1.5308 1.1224 1.5474 1.5399 1.1213 1.4885 1.1166 1.5259 1.1073 1.1068 1.095 1.0979 1.0968 1.0956 1.0952 1.0941 1.3631 1.0948 1.0998 1.0944 1.4461 1.0828 1.3605 1.0821 1.0761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 2 2 2 4 4 10 5 5 5 11 11 19 4 4 4 21 21 22 5 5 5 24 24 25 1 1 6 7 7 7 27 27 28 10 10 13 12 12 14 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">14 30 5 18 18 6 8 15 8 15 15 7 9 16 9 16 16 4 10 17 10 17 17 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 12 12 27 28 29 28 29 29 13 31 31 14 32 32 13 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">93.0647 110.5038 113.8472 109.5505 109.9768 107.2454 109.3761 112.2132 110.3765 107.8945 109.6979 108.2601 113.067 107.7942 109.941 108.9122 108.7736 103.1724 109.4075 107.2861 113.152 110.7965 112.4472 111.9901 110.0724 109.204 109.7504 109.8129 105.8229 111.8052 111.3426 111.012 108.2314 107.7326 106.4888 111.4522 111.8775 111.4068 107.1047 107.3164 107.43 120.528 109.9519 129.5111 111.7962 110.6671 111.3922 107.1322 107.8831 107.7731 113.3595 124.6226 122.0168 113.5225 121.4389 125.0386 110.1014 121.2222 128.6764</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">14 14 10 10 30 30 30 5 5 5 18 18 18 4 4 4 18 18 18 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 7 7 7 16 16 16 2 2 4 4 17 17 5 5 5 19 19 19 20 20 20 1 1 6 6 10 10 31 31 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">10 10 14 14 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">6 12 13 33 4 10 17 6 8 15 6 8 15 7 9 16 7 9 16 2 10 17 2 10 17 2 10 17 21 22 23 21 22 23 21 22 23 11 19 20 11 19 20 11 19 20 24 25 26 24 25 26 24 25 26 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 13 31 13 31 14 32 14 32 1 33 1 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-179.0528 -0.0454 0.0416 -179.8664 -172.084 -51.3819 70.8686 163.1485 -77.1397 44.8357 39.5511 159.2629 -78.7617 169.8394 -68.0973 52.1711 -66.7948 55.2684 175.5369 -63.676 178.2096 50.864 177.2543 59.14 -68.2057 57.4019 -60.7124 171.9419 -177.0313 -55.8265 62.6318 -59.2649 61.94 -179.6018 59.494 -179.3011 -60.8429 -69.4761 52.9061 168.6709 166.5646 -71.0533 44.7116 47.4739 169.856 -74.3792 57.3306 -62.5583 177.1686 178.4473 58.5584 -61.7147 -62.3771 177.734 57.4609 129.7275 -49.0632 -115.8525 65.3568 10.6219 -168.1688 -64.2 55.1355 175.0132 173.2346 -67.4299 52.4478 57.3034 176.639 -63.4833 0.0377 -179.5946 178.9295 -0.7028 -0.0069 179.9733 179.6363 -0.3835 -0.0275 179.8717 179.9931 -0.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 39131 LenC2= 7279 LenP2D= 23642.</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= 186 RedAO= T EigKep= 1.57D-03 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 9 out of a maximum of 184</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="93">0.00190 0.00241 0.00248 0.00348 0.00422 0.00481 0.00624 0.00875 0.00919 0.01480 0.01569 0.01864 0.02007 0.02152 0.02282 0.03386 0.03608 0.03774 0.04241 0.04704 0.04783 0.04797 0.05257 0.05373 0.05477 0.05532 0.05554 0.05558 0.05696 0.05824 0.05877 0.06068 0.08342 0.08468 0.11989 0.12288 0.12923 0.15462 0.15875 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16048 0.16107 0.16352 0.16715 0.17082 0.17915 0.18426 0.18583 0.21507 0.21967 0.22284 0.22973 0.24804 0.25175 0.26032 0.28069 0.28438 0.28626 0.29720 0.30057 0.30580 0.31397 0.31558 0.31876 0.32789 0.32916 0.32979 0.33693 0.33786 0.33831 0.33956 0.34154 0.34190 0.34229 0.34285 0.34320 0.34333 0.35388 0.35659 0.35745 0.36538 0.38793 0.39560 0.42461 0.48891 0.51645 0.53059</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07141027D-07.</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">0.00061688 0.00000022</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">3.42362 3.38978 2.81081 1.87138 2.79697 2.80706 1.94894 2.93644 2.91252 2.11480 2.93049 2.93743 2.09496 2.84871 2.09957 2.91493 2.09949 2.09422 2.08530 2.08910 2.08608 2.08959 2.09248 2.09104 2.62586 2.09155 2.08570 2.08962 2.72749 2.06461 2.61906 2.06508 2.05700 1.57973 1.89433 2.07358 1.90931 1.94040 1.85873 1.94707 1.97349 1.93639 1.85082 1.89518 1.89514 1.98753 1.87715 1.93532 1.87417 1.89041 1.82652 1.92417 1.91245 1.99045 1.87505 1.93126 1.97792 1.89447 1.89458 1.91669 1.92050 1.85544 1.93435 1.92560 1.93597 1.90318 1.87886 1.88442 1.94660 1.92928 1.93717 1.88249 1.88007 1.88592 2.10860 1.92850 2.24606 1.93514 1.91860 1.94535 1.88069 1.88264 1.89971 1.98982 2.13052 2.16280 1.98058 2.15735 2.14526 1.94613 2.07981 2.25723 -3.14017 -0.00549 0.00442 -3.13442 -3.05544 -0.90788 1.22171 3.08251 -1.08547 1.05671 0.82928 2.94449 -1.19652 3.01855 -1.09928 0.99558 -1.02576 1.13960 -3.04872 -1.00970 -3.11374 1.02237 -3.13171 1.04743 -1.09965 1.09682 -1.00722 3.12889 -3.06844 -0.95866 1.12867 -0.99906 1.11072 -3.08513 1.02838 3.13817 -1.05769 -1.12472 1.00951 3.01928 2.96234 -1.18662 0.82315 0.90017 3.03440 -1.23902 0.97981 -1.11445 3.07634 3.12334 1.02908 -1.06331 -1.10756 3.08136 0.98897 2.30013 -0.83317 -1.93449 1.21539 0.18169 -2.95161 -1.12437 0.95327 3.06123 3.03699 -1.16855 0.93941 1.00037 3.07802 -1.09720 0.00530 -3.12619 3.13929 0.00780 -0.00202 3.14035 3.12926 -0.01155 -0.00232 3.13617 3.13850 -0.00620</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00006 0.00004 -0.00003 0.00002 0.00006 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00004 0.00002 -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 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">0.00010 0.00006 0.00005 -0.00002 0.00000 0.00006 -0.00001 0.00001 0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00012 0.00006 0.00005 0.00001 0.00001 -0.00005 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00005 0.00003 -0.00005 -0.00009 0.00001 0.00005 0.00005 -0.00005 0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00003 0.00004 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00008 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00001 0.00005 -0.00005 0.00002 -0.00010 0.00009 -0.00031 -0.00063 0.00069 0.00034 0.00069 0.00069 0.00065 -0.00050 -0.00052 -0.00056 -0.00072 -0.00074 -0.00078 -0.00106 -0.00111 -0.00106 -0.00081 -0.00086 -0.00081 0.00012 0.00016 0.00005 0.00010 0.00014 0.00003 0.00017 0.00021 0.00010 -0.00009 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 0.00037 0.00032 0.00034 0.00040 0.00035 0.00037 0.00037 0.00032 0.00034 -0.00014 -0.00011 -0.00009 -0.00016 -0.00012 -0.00010 -0.00017 -0.00013 -0.00011 -0.00036 0.00002 -0.00036 0.00003 -0.00025 0.00014 0.00005 0.00004 0.00004 0.00009 0.00007 0.00007 0.00005 0.00004 0.00004 0.00044 0.00023 0.00009 -0.00013 0.00008 -0.00020 0.00030 0.00002 -0.00057 -0.00019 -0.00030 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00013 0.00012 -0.00009 0.00008 0.00008 -0.00003 0.00007 -0.00004 -0.00008 0.00002 0.00004 0.00002 -0.00002 0.00015 0.00003 0.00005 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00016 -0.00002 -0.00024 -0.00008 -0.00010 0.00009 0.00001 0.00000 0.00004 -0.00004 -0.00003 -0.00001 -0.00006 0.00010 0.00000 0.00001 -0.00004 -0.00008 0.00022 0.00001 -0.00005 -0.00005 0.00005 -0.00004 -0.00007 0.00002 0.00002 0.00001 -0.00008 0.00000 -0.00004 0.00004 0.00000 0.00008 -0.00006 0.00003 -0.00007 0.00004 0.00005 0.00002 0.00009 -0.00007 -0.00002 -0.00005 -0.00001 -0.00007 0.00005 -0.00004 0.00013 0.00006 -0.00017 0.00011 0.00005 0.00013 -0.00018 -0.00006 0.00013 -0.00006 -0.00048 -0.00041 0.00047 0.00023 -0.00160 -0.00165 -0.00162 0.00045 0.00044 0.00046 0.00083 0.00082 0.00083 0.00174 0.00184 0.00179 0.00129 0.00139 0.00134 -0.00061 -0.00049 -0.00040 -0.00065 -0.00054 -0.00045 -0.00063 -0.00051 -0.00042 0.00018 0.00018 0.00026 0.00011 0.00011 0.00019 0.00013 0.00013 0.00021 -0.00010 -0.00006 -0.00010 -0.00013 -0.00009 -0.00013 -0.00019 -0.00015 -0.00019 -0.00008 -0.00011 -0.00011 -0.00005 -0.00009 -0.00008 0.00000 -0.00003 -0.00003 0.00045 0.00037 0.00035 0.00027 0.00026 0.00018 -0.00021 -0.00018 -0.00008 -0.00021 -0.00019 -0.00008 -0.00025 -0.00023 -0.00012 0.00026 0.00027 0.00033 0.00034 0.00010 -0.00012 0.00009 -0.00013 -0.00042 -0.00014 -0.00020 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00023 0.00018 -0.00004 0.00006 0.00008 0.00002 0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00004 -0.00002 0.00013 0.00001 0.00005 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00010 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00011 -0.00001 -0.00011 -0.00002 -0.00005 0.00010 0.00002 -0.00005 0.00006 -0.00009 -0.00001 -0.00003 -0.00007 0.00006 -0.00001 0.00006 -0.00002 -0.00013 0.00013 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00000 0.00007 0.00003 -0.00012 0.00004 0.00000 0.00004 0.00000 0.00004 -0.00006 0.00000 0.00001 0.00003 0.00005 -0.00002 0.00009 -0.00007 -0.00002 -0.00005 -0.00003 -0.00005 0.00005 -0.00003 0.00013 0.00008 -0.00023 0.00015 0.00006 0.00018 -0.00024 -0.00005 0.00003 0.00002 -0.00079 -0.00104 0.00116 0.00057 -0.00092 -0.00097 -0.00096 -0.00005 -0.00008 -0.00011 0.00011 0.00007 0.00005 0.00068 0.00073 0.00074 0.00048 0.00053 0.00054 -0.00049 -0.00034 -0.00036 -0.00055 -0.00039 -0.00042 -0.00046 -0.00030 -0.00032 0.00008 0.00008 0.00016 0.00006 0.00005 0.00013 0.00005 0.00005 0.00013 0.00027 0.00026 0.00024 0.00027 0.00026 0.00024 0.00018 0.00017 0.00015 -0.00022 -0.00022 -0.00020 -0.00021 -0.00021 -0.00019 -0.00016 -0.00016 -0.00014 0.00009 0.00040 -0.00001 0.00030 0.00001 0.00032 -0.00016 -0.00014 -0.00004 -0.00013 -0.00011 -0.00001 -0.00020 -0.00019 -0.00008 0.00070 0.00049 0.00042 0.00021 0.00018 -0.00031 0.00039 -0.00010 -0.00099 -0.00033 -0.00050 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">3.42385 3.38996 2.81077 1.87144 2.79705 2.80709 1.94900 2.93641 2.91250 2.11482 2.93050 2.93748 2.09494 2.84883 2.09958 2.91498 2.09950 2.09422 2.08525 2.08909 2.08606 2.08957 2.09248 2.09103 2.62584 2.09153 2.08567 2.08961 2.72739 2.06462 2.61904 2.06508 2.05699 1.57970 1.89422 2.07357 1.90920 1.94038 1.85868 1.94716 1.97351 1.93634 1.85089 1.89509 1.89513 1.98750 1.87708 1.93537 1.87416 1.89047 1.82651 1.92404 1.91258 1.99048 1.87505 1.93126 1.97792 1.89444 1.89450 1.91669 1.92057 1.85547 1.93424 1.92564 1.93596 1.90322 1.87886 1.88447 1.94654 1.92928 1.93718 1.88252 1.88012 1.88590 2.10870 1.92843 2.24603 1.93508 1.91857 1.94529 1.88074 1.88261 1.89984 1.98990 2.13029 2.16295 1.98064 2.15752 2.14502 1.94609 2.07984 2.25726 -3.14096 -0.00653 0.00558 -3.13385 -3.05636 -0.90885 1.22075 3.08246 -1.08555 1.05660 0.82939 2.94456 -1.19647 3.01923 -1.09855 0.99632 -1.02528 1.14013 -3.04819 -1.01019 -3.11408 1.02201 -3.13226 1.04704 -1.10006 1.09636 -1.00752 3.12856 -3.06836 -0.95858 1.12883 -0.99901 1.11078 -3.08500 1.02844 3.13822 -1.05756 -1.12445 1.00977 3.01951 2.96261 -1.18636 0.82339 0.90035 3.03456 -1.23887 0.97959 -1.11467 3.07615 3.12313 1.02887 -1.06350 -1.10772 3.08120 0.98884 2.30022 -0.83277 -1.93450 1.21569 0.18170 -2.95129 -1.12453 0.95313 3.06119 3.03686 -1.16866 0.93940 1.00017 3.07783 -1.09729 0.00600 -3.12569 3.13971 0.00801 -0.00183 3.14004 3.12965 -0.01166 -0.00332 3.13584 3.13800 -0.00604</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">0.000059 0.000016 0.002768 0.000617</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.891676e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 14 6 30 4 5 18 6 8 15 7 9 16 10 17 11 19 20 21 22 23 24 25 26 12 27 28 29 13 31 14 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8117 1.7938 1.4874 0.9903 1.4801 1.4854 1.0313 1.5539 1.5412 1.1191 1.5507 1.5544 1.1086 1.5075 1.111 1.5425 1.111 1.1082 1.1035 1.1055 1.1039 1.1058 1.1073 1.1065 1.3895 1.1068 1.1037 1.1058 1.4433 1.0925 1.3859 1.0928 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 2 2 2 4 4 10 5 5 5 11 11 19 4 4 4 21 21 22 5 5 5 24 24 25 1 1 6 7 7 7 27 27 28 10 10 13 12 12 14 1 1 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">14 30 5 18 18 6 8 15 8 15 15 7 9 16 9 16 16 4 10 17 10 17 17 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 12 12 27 28 29 28 29 29 13 31 31 14 32 32 13 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">90.5118 108.5369 118.8075 109.3956 111.1766 106.4975 111.5588 113.0727 110.9468 106.0444 108.5856 108.5836 113.877 107.5528 110.8855 107.3822 108.3126 104.6521 110.2469 109.5756 114.0445 107.4326 110.653 113.3262 108.545 108.5512 109.818 110.0367 106.309 110.8302 110.3289 110.9227 109.0444 107.6506 107.9694 111.5321 110.5396 110.9919 107.8585 107.7199 108.0552 120.8141 110.495 128.6895 110.8752 109.9276 111.4603 107.7555 107.8676 108.8454 114.0082 122.07 123.919 113.4787 123.607 122.9143 111.5052 119.1646 129.33</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">14 14 10 10 30 30 30 5 5 5 18 18 18 4 4 4 18 18 18 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 7 7 7 16 16 16 2 2 4 4 17 17 5 5 5 19 19 19 20 20 20 1 1 6 6 10 10 31 31 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 10 14 14 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">6 12 13 33 4 10 17 6 8 15 6 8 15 7 9 16 7 9 16 2 10 17 2 10 17 2 10 17 21 22 23 21 22 23 21 22 23 11 19 20 11 19 20 11 19 20 24 25 26 24 25 26 24 25 26 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 13 31 13 31 14 32 14 32 1 33 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-179.9186 -0.3144 0.2535 -179.589 -175.064 -52.0178 69.9989 176.6149 -62.1929 60.5448 47.5145 168.7067 -68.5556 172.9501 -62.9842 57.0427 -58.7715 65.2942 -174.679 -57.8514 -178.4043 58.5772 -179.4337 60.0133 -63.0052 62.8434 -57.7095 179.272 -175.8088 -54.9272 64.668 -57.242 63.6397 -176.7652 58.9221 179.8038 -60.6011 -64.4417 57.8405 172.9918 169.7296 -67.9882 47.1631 51.576 173.8582 -70.9905 56.1391 -63.8532 176.2615 178.9543 58.9619 -60.9233 -63.4586 176.549 56.6638 131.7878 -47.7372 -110.8384 69.6367 10.4101 -169.1149 -64.4219 54.6185 175.3958 174.0067 -66.9529 53.8244 57.3172 176.3576 -62.8651 0.3038 -179.1175 179.8682 0.447 -0.1155 179.929 179.2935 -0.662 -0.1332 179.6891 179.8227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.057343"
                                 y3="1.426331"
                                 z3="-0.468469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.364743"
                                 y3="0.094971"
                                 z3="1.957784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.809369"
                                 y3="0.277278"
                                 z3="0.243933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.468337"
                                 y3="-0.197096"
                                 z3="-0.229061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.941102"
                                 y3="-0.612511"
                                 z3="-0.157395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.610451"
                                 y3="0.557756"
                                 z3="0.607024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.268006"
                                 y3="0.115753"
                                 z3="0.164225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.311373"
                                 y3="0.125567"
                                 z3="-1.717187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.910107"
                                 y3="-1.982359"
                                 z3="0.545426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.003634"
                                 y3="0.213459"
                                 z3="0.211984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.49906"
                                 y3="1.313585"
                                 z3="-0.752364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.665632"
                                 y3="-0.973769"
                                 z3="0.313648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.030762"
                                 y3="-0.911371"
                                 z3="-0.159225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.392117"
                                 y3="0.318835"
                                 z3="-0.614177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.325016"
                                 y3="-1.297889"
                                 z3="-0.063477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.874171"
                                 y3="-0.773609"
                                 z3="-1.264995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.42334"
                                 y3="1.658447"
                                 z3="0.594232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.794475"
                                 y3="0.387631"
                                 z3="1.268686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.27347"
                                 y3="0.446615"
                                 z3="1.220879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.108027"
                                 y3="-0.598382"
                                 z3="0.067253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.677388"
                                 y3="-0.157804"
                                 z3="-2.092724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.458842"
                                 y3="1.195965"
                                 z3="-1.911667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.061012"
                                 y3="-0.405787"
                                 z3="-2.315994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.96795"
                                 y3="-2.508506"
                                 z3="0.356291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.012945"
                                 y3="-1.886208"
                                 z3="1.631538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.720236"
                                 y3="-2.629143"
                                 z3="0.195504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.618597"
                                 y3="1.008921"
                                 z3="-1.797111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.643835"
                                 y3="2.00389"
                                 z3="-0.71202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.393583"
                                 y3="1.872573"
                                 z3="-0.460872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.0673"
                                 y3="0.408796"
                                 z3="2.560259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.236806"
                                 y3="-1.885206"
                                 z3="0.710864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.675434"
                                 y3="-1.780248"
                                 z3="-0.138787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.337963"
                                 y3="0.635313"
                                 z3="-1.018106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.18879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NOS/c1-4-8(2)12-9(3)11(13)10-6-5-7-14-10/h5-9,11-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,13,12,14,5,4,10,6,3,2,1/CRV:5.3,6.3,7.3,10.3/rA:33SONCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s5;s1s6;s7;s10;s12;s1s13;s4;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.861259 0.000000 5.051012 2.774398 0.000000 3.888862 2.358308 1.499040 0.000000 6.343105 3.987872 1.494526 2.508440 0.000000 2.810407 1.448825 2.462932 1.559687 3.816725 0.000000 7.468511 4.967862 2.465226 3.832758 1.547411 4.918412 0.000000 3.820933 3.736774 2.472448 1.530774 3.145343 2.537421 4.381182 0.000000 6.946770 4.127311 2.531498 3.122376 1.539936 4.341694 2.528098 4.039330 0.000000 1.744814 2.397461 3.813671 2.544350 5.026836 1.488474 6.272583 3.014744 5.392370 0.000000 7.562575 5.699693 3.049750 4.336212 2.547757 5.341003 1.525884 4.458586 3.882303 6.665229 0.000000 2.554530 3.023157 4.647108 3.274067 5.638072 2.579808 7.020308 3.767677 5.670965 1.363117 7.596129 0.000000 2.551084 4.351338 5.973488 4.555980 6.978267 3.800526 8.368342 4.728279 7.058273 2.347826 8.835163 1.446058 0.000000 1.740517 4.783810 6.260711 4.902909 7.406224 3.981132 8.697407 4.834956 7.743555 2.529525 8.947718 2.347857 1.360502 0.000000 4.361851 2.549769 2.186082 1.122365 2.706006 2.183595 4.194926 2.182011 2.742619 2.789742 4.971620 3.031708 4.373942 5.016813 0.000000 6.376288 4.650946 2.124860 2.682082 1.121254 4.173677 2.185500 2.753349 2.177152 5.191219 2.694334 5.763818 6.994269 7.376716 2.866480 0.000000 2.849769 2.075371 2.648646 2.217192 4.128155 1.116555 4.957170 2.869178 4.936570 2.175186 5.114907 3.469173 4.492789 4.359588 3.119702 4.499467 0.000000 5.257066 2.285329 1.030785 2.084177 2.085364 2.500082 2.722519 3.344205 2.717461 3.946212 3.500973 4.760049 6.136752 6.467134 2.602873 2.988940 2.643589 0.000000 7.586472 4.709533 2.656105 4.122587 2.190112 4.923602 1.107257 4.943027 2.866166 6.361939 2.167075 7.140847 8.526962 8.858677 4.503682 3.102669 4.890935 2.480157 0.000000 8.429693 5.831471 3.417476 4.666429 2.178584 5.859095 1.106810 5.168773 2.641002 7.159312 2.167540 7.786617 9.146951 9.568614 4.835659 2.606857 5.997250 3.659958 1.766170 0.000000 3.288141 4.070412 3.439945 2.188029 4.128647 2.793769 5.442938 1.094977 4.812375 2.684854 5.545914 3.226382 3.943526 4.026475 2.534256 3.698368 3.253159 4.207931 5.988012 6.191174 0.000000 3.807814 4.106474 2.704537 2.184462 3.536901 2.809716 4.470561 1.097871 4.706140 3.396910 4.204899 4.407052 5.260082 5.097513 3.106932 3.182958 2.696602 3.542875 4.992570 5.361970 1.776652 0.000000 4.871432 4.533069 2.753151 2.179474 2.870021 3.502319 4.087579 1.096752 3.753992 4.020721 4.149862 4.596248 5.552786 5.758287 2.532068 2.127778 3.864425 3.743983 4.853447 4.700563 1.770135 1.758323 0.000000 6.435584 3.845040 2.792555 2.816752 2.192190 4.014098 3.494837 3.739238 1.095565 4.816990 4.716356 4.881323 6.229056 7.027526 2.083514 2.541589 4.810237 3.041409 3.846515 3.686760 4.303637 4.598276 3.519243 0.000000 7.227125 3.929413 2.838083 3.576305 2.197213 4.489052 2.781373 4.749704 1.095199 5.620480 4.257957 5.900476 7.332868 8.046142 3.231742 3.105968 5.044664 2.605125 2.683212 2.914593 5.520513 5.345796 4.645933 1.762250 0.000000 7.926115 5.216654 3.478655 4.082886 2.190523 5.392636 2.799194 4.781962 1.094113 6.390880 4.129180 6.597994 7.946983 8.669281 3.656067 2.508364 5.975921 3.736469 3.289035 2.463007 5.539188 5.450533 4.280468 1.763778 1.764768 0.000000 7.801255 6.306205 3.548651 4.597599 2.851614 5.772899 2.183461 4.397599 4.165834 6.965857 1.094808 7.838773 9.010083 9.114193 5.173171 2.550212 5.617965 4.214354 3.089266 2.509745 5.431030 4.165534 3.863554 4.902587 4.766081 4.244182 0.000000 6.730429 5.180784 2.694495 3.893761 2.765320 4.682962 2.173121 3.955219 4.243785 5.996110 1.099799 7.051796 8.228230 8.211304 4.726194 2.934734 4.285737 3.155253 2.560790 3.085927 5.025160 3.498010 3.879465 4.930679 4.585101 4.721698 1.765658 0.000000 8.462703 6.493696 3.986014 5.347459 3.504626 6.238395 2.178092 5.518987 4.694762 7.610796 1.094352 8.582103 9.831562 9.909467 5.991671 3.741167 5.915715 4.260282 2.473115 2.542848 6.606214 5.187897 5.234842 5.621083 4.916711 4.847305 1.769755 1.772551 0.000000 3.764152 0.977266 3.695658 3.241233 4.949343 2.011474 5.855966 4.503055 5.059342 2.535601 6.540373 3.084382 4.233266 4.597776 3.425684 5.618349 2.416935 3.139803 5.506287 6.735291 4.703543 4.790289 5.382481 4.751933 4.772627 6.143423 7.188619 5.953732 7.280995 0.000000 3.609762 2.996753 4.611496 3.324300 5.402255 2.936644 6.827535 4.053623 5.150488 2.169711 7.599026 1.082769 2.218938 3.355428 2.739978 5.591221 3.982429 4.661350 6.934061 7.484432 3.643598 4.861872 4.714462 4.265466 5.329871 6.025395 7.852545 7.192469 8.585843 3.170245 0.000000 3.606807 5.147243 6.814144 5.382648 7.705555 4.748324 9.147227 5.567021 7.619018 3.352077 9.701527 2.212331 1.082112 2.170809 5.024226 7.699234 5.517449 6.967094 9.321507 9.856742 4.736514 6.193685 6.287781 6.701493 7.890276 8.445096 9.844212 9.157430 10.715967 5.009530 2.584537 0.000000 2.475689 5.820722 7.266725 5.918498 8.416698 4.999643 9.692393 5.715204 8.793606 3.578943 9.863959 3.391765 2.199701 1.076077 6.059531 8.335776 5.272566 7.494160 9.870578 10.574437 4.848175 5.892006 6.611753 8.071489 9.116817 9.704663 9.993974 9.090621 10.816996 5.576250 4.354254 2.654634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4065910 0.2636716 0.2502158</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.92646 -9.92400 -9.91421 -9.91021 -9.90727 -9.87836 -9.87061 -9.86832 -9.86052 -7.72269 -5.74434 -5.73889 -5.73451 -0.94576 -0.82902 -0.81141 -0.71836 -0.68820 -0.67856 -0.65484 -0.63598 -0.61301 -0.55824 -0.52960 -0.51815 -0.50288 -0.49327 -0.47392 -0.44915 -0.42528 -0.41113 -0.38949 -0.38263 -0.36791 -0.36666 -0.36180 -0.35389 -0.34677 -0.34377 -0.33392 -0.32038 -0.31459 -0.30877 -0.30426 -0.30014 -0.28356 -0.28173 -0.27258 -0.26510 -0.23718 -0.23020 -0.21044 -0.15904</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.04880 0.01286 0.01547 0.05428 0.06234 0.08661 0.10119 0.10539 0.11585 0.11978 0.12427 0.13129 0.13637 0.14158 0.14434 0.14734 0.14948 0.15938 0.16909 0.18049 0.18568 0.18860 0.19340 0.19494 0.20474 0.20994 0.21285 0.22058 0.22981 0.23589 0.24166 0.24633 0.25061 0.27037 0.28555 0.28614 0.29341 0.29930 0.31230 0.31941 0.33133 0.33572 0.33819 0.34235 0.35055 0.36321 0.36790 0.37390 0.38647 0.39708 0.40294 0.41295 0.42194 0.42487 0.44072 0.45646 0.46864 0.48167 0.48784 0.50474 0.50789 0.51370 0.54575 0.55695 0.56782 0.58449 0.60238 0.61317 0.63730 0.64738 0.66719 0.71723 0.73081 0.75283 0.78080 0.81745 0.85760 0.86690 0.87470 0.89075 0.89457 0.92002 0.94234 0.95313 0.96617 1.00132 1.01326 1.03470 1.03852 1.05682 1.06421 1.08381 1.10033 1.11248 1.13391 1.14193 1.15984 1.16430 1.18455 1.19423 1.23375 1.26213 1.27915 1.30200 1.36133 1.38226 1.39118 1.42557 1.56646 1.71330 5.10133 5.11872 5.24513 7.45141 22.36586 22.46535 22.51694 22.57722 22.61766 22.63223 22.65320 22.66514 22.68184 22.69012 22.74166 31.55348 41.51140 191.72051</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="186">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-88.11830 -18.76244 -13.96312 -9.96316 -9.93151 -9.92646 -9.92400 -9.91421 -9.91021 -9.90727 -9.87836 -9.87061 -9.86832 -9.86052 -7.72269 -5.74434 -5.73889 -5.73451 -0.94576 -0.82902 -0.81141 -0.71836 -0.68820 -0.67856 -0.65484 -0.63598 -0.61301 -0.55824 -0.52960 -0.51815 -0.50288 -0.49327 -0.47392 -0.44915 -0.42528 -0.41113 -0.38949 -0.38263 -0.36791 -0.36666 -0.36180 -0.35389 -0.34677 -0.34377 -0.33392 -0.32038 -0.31459 -0.30877 -0.30426 -0.30014 -0.28356 -0.28173 -0.27258 -0.26510 -0.23718 -0.23020 -0.21044 -0.15904 -0.04880 0.01286 0.01547 0.05428 0.06234 0.08661 0.10119 0.10539 0.11585 0.11978 0.12427 0.13129 0.13637 0.14158 0.14434 0.14734 0.14948 0.15938 0.16909 0.18049 0.18568 0.18860 0.19340 0.19494 0.20474 0.20994 0.21285 0.22058 0.22981 0.23589 0.24166 0.24633 0.25061 0.27037 0.28555 0.28614 0.29341 0.29930 0.31230 0.31941 0.33133 0.33572 0.33819 0.34235 0.35055 0.36321 0.36790 0.37390 0.38647 0.39708 0.40294 0.41295 0.42194 0.42487 0.44072 0.45646 0.46864 0.48167 0.48784 0.50474 0.50789 0.51370 0.54575 0.55695 0.56782 0.58449 0.60238 0.61317 0.63730 0.64738 0.66719 0.71723 0.73081 0.75283 0.78080 0.81745 0.85760 0.86690 0.87470 0.89075 0.89457 0.92002 0.94234 0.95313 0.96617 1.00132 1.01326 1.03470 1.03852 1.05682 1.06421 1.08381 1.10033 1.11248 1.13391 1.14193 1.15984 1.16430 1.18455 1.19423 1.23375 1.26213 1.27915 1.30200 1.36133 1.38226 1.39118 1.42557 1.56646 1.71330 5.10133 5.11872 5.24513 7.45141 22.36586 22.46535 22.51694 22.57722 22.61766 22.63223 22.65320 22.66514 22.68184 22.69012 22.74166 31.55348 41.51140 191.72051</array>
                     <matrix cols="186"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">0.74102 1.22738 0.97736 1.00739 1.08877 0.84501 1.79270 1.80095 1.80407 0.21095 0.20953 0.20964 0.63659 0.74468 0.77659 0.32730 0.55897 0.74983 1.13229 0.85952 0.94042 0.91198 1.19361 1.28543 0.98103 0.40832 0.49498 0.23643 1.15943 0.83088 0.83354 0.81922 0.88965 1.13774 0.99757 0.09512 0.40777 0.18058 1.17441 0.81405 0.73666 0.54772 0.79463 0.90157 0.87552 -0.00432 0.10002 0.04062 1.17440 0.81414 0.73234 0.54451 0.82602 0.83929 0.90833 0.00559 0.00879 0.15720 1.17442 0.81395 0.73840 0.62220 0.89243 0.93542 0.73379 0.07403 0.21901 0.01655 1.17430 0.81418 0.72668 0.61262 0.87694 0.88520 0.89526 0.13643 0.10663 0.16084 1.17421 0.81427 0.72571 0.68253 0.92942 0.92678 0.87174 0.23347 0.24199 0.14108 1.17423 0.81428 0.72671 0.67811 0.92283 0.88962 0.91062 0.23380 0.16522 0.20991 1.17435 0.81391 0.74821 0.57881 0.90156 0.87890 0.84331 -0.06748 -0.02744 0.29297 1.17422 0.81435 0.72635 0.67039 0.92970 0.89393 0.89715 0.22985 0.17968 0.18889 1.17434 0.81409 0.74930 0.51296 0.89461 0.92491 0.81804 0.10029 0.12966 0.21532 1.17439 0.81420 0.75865 0.43668 0.90123 0.92104 0.80483 0.07778 0.05945 0.19353 1.17434 0.81418 0.75765 0.61669 0.90300 0.88454 0.85997 0.16646 0.07295 0.28925 0.51226 0.28679 0.51473 0.30045 0.51085 0.24994 0.50124 0.22879 0.51446 0.29342 0.51507 0.29448 0.51367 0.24752 0.51100 0.25912 0.51568 0.26548 0.51650 0.26701 0.51414 0.27058 0.51491 0.26908 0.51591 0.27982 0.50934 0.24522 0.51647 0.27373 0.49228 0.15888 0.51504 0.20452 0.51634 0.23366 0.51138 0.21280</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6683 -0.8050 0.4488</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9060</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.8369 -93.3670 -93.1318</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0072 0.0603 2.1086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2750 -2.2551 -2.0199 -1.0072 0.0603 2.1086</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.8318 -26.2390 30.4845 -2.1812 -20.6637 -2.9690 7.1419 -0.7308 8.4291 5.5909</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4697.1523 -691.1958 -500.5408 87.9261 80.1579 125.2467 71.3112 -64.7018 85.7959 -928.0868 -923.1457 -208.0235 18.8790 -14.9593 21.2258</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.019316"
                                 y3="1.422039"
                                 z3="-0.810373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.30623"
                                 y3="0.397006"
                                 z3="1.938236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.798109"
                                 y3="0.124603"
                                 z3="0.225459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.45883"
                                 y3="-0.307554"
                                 z3="-0.233071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.991671"
                                 y3="-0.624793"
                                 z3="-0.243929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.570651"
                                 y3="0.605049"
                                 z3="0.48937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.26378"
                                 y3="0.126808"
                                 z3="0.226868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.319458"
                                 y3="-0.19136"
                                 z3="-1.763592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.023264"
                                 y3="-2.109425"
                                 z3="0.215527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.008079"
                                 y3="0.282333"
                                 z3="0.1698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.415342"
                                 y3="1.525989"
                                 z3="-0.404534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.750892"
                                 y3="-0.832363"
                                 z3="0.539282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.111913"
                                 y3="-0.8166"
                                 z3="0.059112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.423339"
                                 y3="0.313152"
                                 z3="-0.680837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.208805"
                                 y3="-1.355622"
                                 z3="0.06931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.985409"
                                 y3="-0.603243"
                                 z3="-1.352308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.334494"
                                 y3="1.655446"
                                 z3="0.214937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.795548"
                                 y3="0.215545"
                                 z3="1.25277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.232993"
                                 y3="0.214489"
                                 z3="1.333977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.149377"
                                 y3="-0.495298"
                                 z3="-0.011534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.705427"
                                 y3="-0.444784"
                                 z3="-2.084653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.557187"
                                 y3="0.836492"
                                 z3="-2.093958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.011233"
                                 y3="-0.882352"
                                 z3="-2.276019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.111867"
                                 y3="-2.650997"
                                 z3="-0.098746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.092759"
                                 y3="-2.173275"
                                 z3="1.318791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.894689"
                                 y3="-2.638906"
                                 z3="-0.21421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.555423"
                                 y3="1.451309"
                                 z3="-1.499891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.50456"
                                 y3="2.121937"
                                 z3="-0.221546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.285387"
                                 y3="2.066039"
                                 z3="0.01273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.98751"
                                 y3="0.894237"
                                 z3="2.457175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.328463"
                                 y3="-1.635173"
                                 z3="1.148133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.832303"
                                 y3="-1.614209"
                                 z3="0.256735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.360474"
                                 y3="0.585281"
                                 z3="-1.163113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.18879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NOS/c1-4-8(2)12-9(3)11(13)10-6-5-7-14-10/h5-9,11-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,13,12,14,5,4,10,6,3,2,1/CRV:5.3,6.3,7.3,10.3/rA:33SONCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s5;s1s6;s7;s10;s12;s1s13;s4;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.995795 0.000000 5.095476 2.726912 0.000000 3.927120 2.407549 1.480094 0.000000 6.375135 4.084369 1.485433 2.552654 0.000000 2.890114 1.487419 2.431359 1.553897 3.839321 0.000000 7.469737 4.887410 2.465672 3.857183 1.550746 4.865115 0.000000 3.828720 3.800157 2.498513 1.541240 3.104507 2.549980 4.429541 0.000000 7.073647 4.509484 2.547937 3.166118 1.554423 4.512160 2.557293 3.860888 0.000000 1.811703 2.456992 3.809862 2.568250 5.098191 1.507471 6.274046 3.062649 5.571087 0.000000 7.446452 5.390400 3.034910 4.364088 2.584278 5.148526 1.542513 4.644630 3.941902 6.567866 0.000000 2.641202 3.073238 4.659151 3.342794 5.799443 2.611914 7.086835 3.891165 5.922549 1.389545 7.603125 0.000000 2.638424 4.414428 5.986811 4.608274 7.112632 3.840149 8.430326 4.832207 7.253042 2.376137 8.855324 1.443326 0.000000 1.793792 4.880284 6.289940 4.941796 7.486856 4.037052 8.736400 4.890912 7.881894 2.560862 8.925782 2.366004 1.385948 0.000000 4.348564 2.613398 2.177462 1.119104 2.894232 2.151333 4.320330 2.174231 2.917324 2.758182 5.120856 3.042117 4.354222 4.980390 0.000000 6.360203 4.760574 2.104469 2.779159 1.108605 4.182979 2.158935 2.728754 2.174425 5.294901 2.734339 6.044482 7.239448 7.495345 3.208832 0.000000 2.883402 2.134064 2.625183 2.164127 4.058747 1.111043 4.845719 2.784407 5.044680 2.165263 4.791810 3.483299 4.517100 4.395773 3.063154 4.310416 0.000000 5.375416 2.218166 1.031332 2.065955 2.092126 2.516623 2.674420 3.382729 2.826419 3.955359 3.365597 4.719882 6.114592 6.513288 2.527231 2.978694 2.772633 0.000000 7.658485 4.582901 2.676854 4.119766 2.176020 4.892943 1.111003 5.007535 2.848675 6.349085 2.185338 7.106482 8.504462 8.888267 4.500969 3.072666 4.918388 2.438798 0.000000 8.428634 5.861865 3.416349 4.699528 2.174045 5.846400 1.108213 5.146864 2.679052 7.201859 2.186060 7.926618 9.267132 9.630081 5.015571 2.547957 5.894899 3.654030 1.775939 0.000000 3.234641 4.129359 3.453768 2.191502 4.133909 2.783147 5.510250 1.103491 4.686683 2.703360 5.738381 3.349505 4.042045 4.045743 2.510977 3.766127 3.136347 4.222476 6.042322 6.211208 0.000000 3.844714 4.146953 2.725137 2.186645 3.388905 2.828280 4.430431 1.105503 4.482598 3.465873 4.267894 4.545593 5.400826 5.203502 3.099430 2.918758 2.607062 3.622113 5.064502 5.215206 1.798874 0.000000 4.868640 4.597000 2.809007 2.192984 2.849186 3.515977 4.226335 1.103903 3.429545 4.056447 4.570615 4.699149 5.630611 5.788644 2.523577 2.197389 3.802139 3.777946 4.961337 4.733069 1.781855 1.787101 0.000000 6.589770 4.391675 2.812029 2.870940 2.213737 4.259533 3.528874 3.469042 1.105763 5.064632 4.779823 5.230768 6.490406 7.199578 2.308221 2.554953 4.962714 3.184920 3.842249 3.725736 4.092474 4.308187 3.013306 0.000000 7.403856 4.306179 2.855125 3.581448 2.202296 4.672002 2.802493 4.595679 1.107292 5.776568 4.289945 6.045985 7.438727 8.165327 3.247607 3.100208 5.255822 2.719113 2.646088 2.969015 5.384917 5.209096 4.349930 1.788792 0.000000 8.040532 5.612263 3.496561 4.152190 2.207482 5.563949 2.824881 4.601450 1.106529 6.597255 4.201625 6.927849 8.215910 8.838664 3.913176 2.503194 6.042484 3.834881 3.263924 2.492063 5.428977 5.172115 3.956116 1.786598 1.791646 0.000000 7.606113 6.047143 3.512799 4.634707 2.886687 5.563268 2.195690 4.550967 4.238985 6.872694 1.106800 7.921845 9.093768 9.087597 5.406880 2.589963 5.185903 4.089153 3.108777 2.521362 5.622602 4.088620 4.313889 4.976252 4.818917 4.338134 0.000000 6.587680 4.707671 2.664795 3.896028 2.794295 4.406098 2.181291 4.227780 4.281016 5.824644 1.103704 6.959700 8.168503 8.144583 4.800002 2.995788 3.891846 2.954431 2.566831 3.098298 5.270978 3.720928 4.411722 4.973487 4.581601 4.776807 1.785559 0.000000 8.370205 6.144870 3.996940 5.384238 3.545079 6.054326 2.202306 5.736865 4.753191 7.510055 1.105777 8.559192 9.829599 9.890046 6.122308 3.778663 5.638487 4.140170 2.506285 2.565060 6.825914 5.320319 5.674485 5.686306 4.948252 4.911421 1.788508 1.797040 0.000000 3.883771 0.990293 3.651379 3.282320 5.043541 2.032156 5.756671 4.549897 5.489379 2.578386 6.146486 3.125536 4.294131 4.689318 3.492124 5.704270 2.456318 3.107511 5.383055 6.759195 4.743495 4.806478 5.436392 5.357943 5.230119 6.592061 6.833213 5.372289 6.833569 0.000000 3.695885 2.973793 4.580037 3.382203 5.591291 2.922750 6.885563 4.192162 5.453041 2.176376 7.608063 1.092543 2.244264 3.395528 2.771234 5.962745 3.959160 4.521457 6.819714 7.652597 3.808173 4.994723 4.842016 4.722620 5.450535 6.449115 7.995392 7.072203 8.541594 3.147962 0.000000 3.693839 5.230466 6.854693 5.472051 7.902163 4.810499 9.261250 5.713743 7.871269 3.403039 9.788618 2.241292 1.092793 2.181975 5.051214 8.045352 5.560816 6.947553 9.310434 10.047779 4.886794 6.370109 6.410722 7.030134 8.015430 8.799555 10.030580 9.148269 10.769003 5.090842 2.657864 0.000000 2.511097 5.932891 7.306550 5.960405 8.489258 5.066901 9.734911 5.764145 8.913425 3.620357 9.850225 3.423124 2.240091 1.088515 6.025183 8.432209 5.320221 7.561867 9.920057 10.627829 4.855896 5.995689 6.632582 8.212322 9.231826 9.846514 9.959339 9.046363 10.812474 5.685486 4.411956 2.670709 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3400403 0.2587062 0.2486867</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= 181 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 39131 LenC2= 7265 LenP2D= 23544.</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= 186 RedAO= T EigKep= 1.81D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</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">-957.297528000889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.373764834732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076236833843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.696015367388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.322250532656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.713125292478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017109925090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.728635194362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015509901884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729186359886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000551165523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729211388394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025028508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729224007823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012619429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729366706494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142698671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729366440992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000265502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729366986689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000545697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729367057558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729367088161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729367088849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729367088946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.729367088969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-957.729367089</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.543944117479e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.302904362307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.363672636920e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 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">-6.56352904e-01 -3.16730547e-01 1.76577710e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827246 0.045526505 -0.012071768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013489859 -0.010930601 0.018649158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005990927 -0.006985398 -0.006645075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003873691 0.014235703 0.000390233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958206 0.003824773 0.002811635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010126152 -0.002779736 -0.003968459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441862 -0.003238152 -0.003762449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430048 -0.000682605 -0.004521902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002916144 -0.003215785 -0.002409531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012057728 0.006145611 0.000591380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001085041 0.007196904 0.000731056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016326407 -0.022286214 0.000682067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010667544 -0.025096118 0.010210346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012642768 0.003025688 -0.005143832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310431 0.005514325 0.001082261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001829613 0.002436741 0.008107095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000388449 -0.003330454 -0.009480353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000273752 -0.001771323 0.002169239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002716554 -0.000618650 0.001769254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396661 -0.001415099 -0.000518768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005326810 -0.002990381 -0.001716725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558024 0.004930105 0.001973638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002745569 -0.003321854 -0.002543522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005385528 -0.003956511 -0.000925540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034883 0.003155967 0.007220808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006082992 -0.004328269 -0.003384379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001425820 -0.003304067 -0.006866784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003204882 0.000851481 0.001122325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006860951 0.003945979 0.001216575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008137575 0.003773149 0.006503406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004617844 -0.003954285 0.002944943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006344997 -0.004290066 -0.000900788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006374425 0.003932638 -0.003315546</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045526505</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008057823</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">-957.740324476718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337681619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013204901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337715423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337772057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337786381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337790109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337790275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337790259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740337790288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-957.740337790</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.537618390318e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.279939496577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.352597557226e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-88.120909 -18.765710 -13.961823 -9.963233 -9.938711 -9.933426 -9.925910 -9.916405 -9.914894 -9.913123 -9.881611 -9.877424 -9.873145 -9.865760 -7.722544 -5.744318 -5.739558 -5.734407 -0.932357 -0.813189 -0.807567 -0.716969 -0.682695 -0.674881 -0.651135 -0.634752 -0.609165 -0.559180 -0.528681 -0.514854 -0.498926 -0.487415 -0.466842 -0.448970 -0.424925 -0.408082 -0.385203 -0.377828 -0.367046 -0.363203 -0.359527 -0.354010 -0.345240 -0.336650 -0.333659 -0.322774 -0.314522 -0.312630 -0.304787 -0.298855 -0.286941 -0.283603 -0.273807 -0.267311 -0.235900 -0.230553 -0.206927 -0.157127 -0.058034 -0.005540 0.011773 0.044255 0.050718 0.085434 0.099556 0.104599 0.115462 0.116745 0.124668 0.130797 0.132249 0.137754 0.142883 0.143692 0.145434 0.156421 0.169036 0.175860 0.180721 0.183035 0.190855 0.192735 0.200945 0.203638 0.210112 0.212477 0.220859 0.228859 0.239701 0.248283 0.252478 0.265018 0.282795 0.288402 0.294986 0.297696 0.302056 0.308340 0.323755 0.331574 0.334960 0.340901 0.345555 0.359192 0.368955 0.369662 0.382607 0.391114 0.396908 0.407671 0.415621 0.417197 0.428993 0.453002 0.465341 0.474021 0.483865 0.490467 0.496841 0.508917 0.539504 0.554717 0.565134 0.583170 0.594877 0.606949 0.632677 0.642588 0.678564 0.703505 0.730964 0.767982 0.771861 0.809227 0.849869 0.860343 0.869857 0.893844 0.898348 0.904079 0.936358 0.948691 0.966611 1.001280 1.005708 1.023050 1.048692 1.059476 1.068776 1.079918 1.094484 1.112261 1.123664 1.139595 1.141927 1.158853 1.175404 1.197524 1.218881 1.241449 1.272803 1.311632 1.335570 1.337125 1.384559 1.410877 1.563494 1.708486 5.101010 5.110580 5.224061 7.432386 22.358874 22.463329 22.512795 22.566625 22.613762 22.620269 22.652287 22.656845 22.666864 22.679911 22.724350 31.553148 41.505460 191.693002</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <scalar dataType="xsd:string">PT1837.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T14:06:05.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.291269 -0.444009 -0.351497 0.019133 -0.010609 -0.220193 -0.389096 -0.741186 -0.725313 -0.137110 -0.704504 -0.333503 -0.141784 -0.539017 0.200946 0.184824 0.239206 0.269965 0.192120 0.190448 0.238805 0.229883 0.218840 0.216497 0.215273 0.216011 0.204272 0.245431 0.209808 0.348842 0.280434 0.249992 0.275825</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="186">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">0.74106 1.22732 0.97811 1.00711 1.09150 0.86094 1.79207 1.80034 1.80307 0.21124 0.21001 0.20995 0.62489 0.73103 0.76088 0.35864 0.61454 0.73152 1.13236 0.85947 0.94350 0.92639 1.20069 1.26845 0.96406 0.42552 0.48078 0.25935 1.15933 0.83100 0.82617 0.80070 0.89145 1.17029 0.99014 0.07795 0.42379 0.17150 1.17440 0.81410 0.73602 0.53627 0.80009 0.89892 0.87870 -0.00746 0.12435 0.05861 1.17439 0.81417 0.73259 0.54089 0.81597 0.84474 0.91506 0.00390 0.00833 0.16622 1.17445 0.81393 0.73678 0.62595 0.88191 0.95040 0.71166 0.06822 0.22207 -0.00987 1.17432 0.81420 0.72553 0.62203 0.87862 0.87239 0.89711 0.14266 0.08366 0.17518 1.17423 0.81430 0.72422 0.69158 0.92808 0.92505 0.86172 0.24282 0.24181 0.13277 1.17427 0.81430 0.72527 0.68970 0.91495 0.87828 0.90856 0.23383 0.15272 0.22064 1.17446 0.81394 0.74505 0.60799 0.89075 0.84875 0.82194 -0.04883 0.03391 0.25707 1.17425 0.81437 0.72509 0.67990 0.92700 0.87393 0.90140 0.22963 0.15790 0.20702 1.17438 0.81411 0.75122 0.52193 0.89143 0.88897 0.83666 0.08041 0.13159 0.21249 1.17442 0.81423 0.75897 0.45036 0.90332 0.88965 0.81600 0.07828 0.09091 0.15403 1.17444 0.81419 0.75646 0.63465 0.87636 0.85407 0.86248 0.16622 0.11138 0.26354 0.51426 0.28254 0.51954 0.28930 0.51170 0.26178 0.49821 0.22908 0.51321 0.29990 0.51413 0.29403 0.50963 0.24596 0.50781 0.26929 0.51242 0.26597 0.51211 0.27032 0.50955 0.28339 0.51013 0.27784 0.51114 0.28831 0.50774 0.25027 0.51163 0.28284 0.48620 0.16428 0.50991 0.21502 0.51108 0.24406 0.50703 0.22804</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.245782 -0.460570 -0.342315 -0.013993 -0.016260 -0.175499 -0.385694 -0.736583 -0.712511 -0.145042 -0.690495 -0.303199 -0.130167 -0.513793 0.203208 0.191159 0.226513 0.272710 0.186884 0.191845 0.244404 0.222898 0.221610 0.217572 0.207059 0.212032 0.200549 0.241987 0.205533 0.349518 0.275070 0.244860 0.264926</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.00242789e-01 -2.68982899e-01 9.13617444e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5257 -0.6837 0.2322</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6879</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.2317 -93.6167 -93.4738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7497 -0.6698 1.1551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8757 -2.5093 -2.3664 -0.7497 -0.6698 1.1551</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.8698 -24.5110 37.8925 -1.5147 -23.5165 -0.6924 6.9450 -1.4057 14.5460 6.8701</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4704.3854 -748.7214 -528.3568 127.3615 28.6162 136.5367 51.7483 -93.0529 67.5442 -957.1007 -923.0632 -208.0398 -3.6350 -35.5313 25.0713</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">-957.7403378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.759E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.891E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6249738,-1.865594,-1.7593798,-0.5574102,-0.497987,0.8587666</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H19N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6002428 -0.2689829 0.0913617</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="-3.01931587"
                        y3="1.42203909"
                        z3="-0.81037264">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000028119 0.000098722 0.000035674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018649 -0.000037398 -0.000040474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017040 0.000043264 -0.000001521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000045764 -0.000011106 -0.000003671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000035875 -0.000028360 -0.000020932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000077716 0.000010737 0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009718 -0.000001528 0.000006132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015273 0.000004460 -0.000016054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001656 -0.000028877 0.000003305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015252 -0.000096914 0.000018899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021275 0.000050015 -0.000012394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000085959 0.000020583 -0.000028645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000077838 0.000028756 0.000066446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000046404 -0.000097169 -0.000038805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003890 -0.000008258 -0.000008337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000954 0.000014221 0.000000165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005328 0.000001384 0.000003643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000378 0.000006563 0.000029221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000022 0.000000016 -0.000009604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007103 -0.000007370 -0.000008681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017172 0.000002121 0.000018039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004564 -0.000009246 -0.000002325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010826 0.000007373 -0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011979 0.000014439 0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008437 -0.000000980 -0.000015077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005864 0.000003067 0.000006205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002222 -0.000000167 0.000012775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005026 -0.000013873 -0.000005207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002289 -0.000012035 -0.000011485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000903 0.000021061 0.000012955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000026514 0.000017946 0.000011840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000021088 0.000018475 -0.000008760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000013742 -0.000009925 0.000001666</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.30622951"
                        y3="0.39700585"
                        z3="1.93823607"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.79810943"
                        y3="0.12460298"
                        z3="0.22545882"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.45882994"
                        y3="-0.30755433"
                        z3="-0.23307066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.99167145"
                        y3="-0.62479331"
                        z3="-0.24392945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57065122"
                        y3="0.60504917"
                        z3="0.48936974"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.2637798"
                        y3="0.12680816"
                        z3="0.22686769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31945805"
                        y3="-0.19136028"
                        z3="-1.76359212"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.02326425"
                        y3="-2.1094248"
                        z3="0.21552741"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.00807884"
                        y3="0.282333"
                        z3="0.16979964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.41534151"
                        y3="1.52598899"
                        z3="-0.40453403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.75089202"
                        y3="-0.8323631"
                        z3="0.53928238"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.11191329"
                        y3="-0.81660033"
                        z3="0.05911238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4233391"
                        y3="0.31315196"
                        z3="-0.68083736"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.20880465"
                        y3="-1.35562232"
                        z3="0.06931033"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.98540914"
                        y3="-0.60324315"
                        z3="-1.35230773"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.33449385"
                        y3="1.65544599"
                        z3="0.21493705"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.79554778"
                        y3="0.2155447"
                        z3="1.25277038"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.23299269"
                        y3="0.21448945"
                        z3="1.33397712"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.14937743"
                        y3="-0.49529822"
                        z3="-0.0115344"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.70542679"
                        y3="-0.4447836"
                        z3="-2.08465304"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.55718657"
                        y3="0.8364922"
                        z3="-2.09395782"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.01123264"
                        y3="-0.88235209"
                        z3="-2.27601856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.11186695"
                        y3="-2.65099655"
                        z3="-0.09874614"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.09275908"
                        y3="-2.17327511"
                        z3="1.31879075"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.89468878"
                        y3="-2.63890641"
                        z3="-0.21420989"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.55542301"
                        y3="1.45130911"
                        z3="-1.4998908"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50456008"
                        y3="2.12193711"
                        z3="-0.22154559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.28538708"
                        y3="2.06603893"
                        z3="0.01272986"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.98751008"
                        y3="0.89423679"
                        z3="2.45717495"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.32846329"
                        y3="-1.63517342"
                        z3="1.14813281"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.83230289"
                        y3="-1.61420926"
                        z3="0.25673467"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.36047359"
                        y3="0.58528078"
                        z3="-1.16311279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.18879999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19NOS/c1-4-8(2)12-9(3)11(13)10-6-5-7-14-10/h5-9,11-13H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,13,12,14,5,4,10,6,3,2,1/CRV:5.3,6.3,7.3,10.3/rA:33SONCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s5;s1s6;s7;s10;s12;s1s13;s4;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s2;s12;s13;s14;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208081</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H19NOS)]</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="-3.01932"
                        y3="1.42204"
                        z3="-0.81037"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.30623"
                        y3="0.39701"
                        z3="1.93824"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.79811"
                        y3="0.1246"
                        z3="0.22546"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.45883"
                        y3="-0.30755"
                        z3="-0.23307"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.99167"
                        y3="-0.62479"
                        z3="-0.24393"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57065"
                        y3="0.60505"
                        z3="0.48937"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.26378"
                        y3="0.12681"
                        z3="0.22687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31946"
                        y3="-0.19136"
                        z3="-1.76359"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.02326"
                        y3="-2.10942"
                        z3="0.21553"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.00808"
                        y3="0.28233"
                        z3="0.1698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.41534"
                        y3="1.52599"
                        z3="-0.40453"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.75089"
                        y3="-0.83236"
                        z3="0.53928"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.11191"
                        y3="-0.8166"
                        z3="0.05911"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.42334"
                        y3="0.31315"
                        z3="-0.68084"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.20881"
                        y3="-1.35562"
                        z3="0.06931"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.98541"
                        y3="-0.60324"
                        z3="-1.35231"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.33449"
                        y3="1.65545"
                        z3="0.21494"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.79555"
                        y3="0.21555"
                        z3="1.25277"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.23299"
                        y3="0.21449"
                        z3="1.33398"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.14938"
                        y3="-0.4953"
                        z3="-0.01153"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.70543"
                        y3="-0.44478"
                        z3="-2.08465"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.55719"
                        y3="0.83649"
                        z3="-2.09396"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.01123"
                        y3="-0.88235"
                        z3="-2.27602"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.11187"
                        y3="-2.6510"
                        z3="-0.09875"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.09276"
                        y3="-2.17328"
                        z3="1.31879"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.89469"
                        y3="-2.63891"
                        z3="-0.21421"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.55542"
                        y3="1.45131"
                        z3="-1.49989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.50456"
                        y3="2.12194"
                        z3="-0.22155"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.28539"
                        y3="2.06604"
                        z3="0.01273"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.98751"
                        y3="0.89424"
                        z3="2.45718"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.32846"
                        y3="-1.63517"
                        z3="1.14813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8323"
                        y3="-1.61421"
                        z3="0.25674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.36047"
                        y3="0.58528"
                        z3="-1.16311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 19 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.18879999999996</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/C11H19NOS/c1-4-8(2)12-9(3)11(13)10-6-5-7-14-10/h5-9,11-13H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,13,12,14,5,4,10,6,3,2,1/CRV:5.3,6.3,7.3,10.3/rA:33SONCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s5;s1s6;s7;s10;s12;s1s13;s4;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s2;s12;s13;s14;/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-16051.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=000208081-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">000208081</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000144 0.000052 0.079375 0.029939</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">-1.000664e-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">1015.8397855789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-3.019316"
                                 y3="1.422039"
                                 z3="-0.810373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.30623"
                                 y3="0.397006"
                                 z3="1.938236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.798109"
                                 y3="0.124603"
                                 z3="0.225459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.45883"
                                 y3="-0.307554"
                                 z3="-0.233071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.991671"
                                 y3="-0.624793"
                                 z3="-0.243929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.570651"
                                 y3="0.605049"
                                 z3="0.48937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.26378"
                                 y3="0.126808"
                                 z3="0.226868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.319458"
                                 y3="-0.19136"
                                 z3="-1.763592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.023264"
                                 y3="-2.109425"
                                 z3="0.215527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.008079"
                                 y3="0.282333"
                                 z3="0.1698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.415342"
                                 y3="1.525989"
                                 z3="-0.404534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.750892"
                                 y3="-0.832363"
                                 z3="0.539282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.111913"
                                 y3="-0.8166"
                                 z3="0.059112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.423339"
                                 y3="0.313152"
                                 z3="-0.680837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.208805"
                                 y3="-1.355622"
                                 z3="0.06931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.985409"
                                 y3="-0.603243"
                                 z3="-1.352308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.334494"
                                 y3="1.655446"
                                 z3="0.214937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.795548"
                                 y3="0.215545"
                                 z3="1.25277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.232993"
                                 y3="0.214489"
                                 z3="1.333977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.149377"
                                 y3="-0.495298"
                                 z3="-0.011534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.705427"
                                 y3="-0.444784"
                                 z3="-2.084653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.557187"
                                 y3="0.836492"
                                 z3="-2.093958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.011233"
                                 y3="-0.882352"
                                 z3="-2.276019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.111867"
                                 y3="-2.650997"
                                 z3="-0.098746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.092759"
                                 y3="-2.173275"
                                 z3="1.318791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.894689"
                                 y3="-2.638906"
                                 z3="-0.21421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.555423"
                                 y3="1.451309"
                                 z3="-1.499891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.50456"
                                 y3="2.121937"
                                 z3="-0.221546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.285387"
                                 y3="2.066039"
                                 z3="0.01273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.98751"
                                 y3="0.894237"
                                 z3="2.457175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.328463"
                                 y3="-1.635173"
                                 z3="1.148133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.832303"
                                 y3="-1.614209"
                                 z3="0.256735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.360474"
                                 y3="0.585281"
                                 z3="-1.163113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.18879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NOS/c1-4-8(2)12-9(3)11(13)10-6-5-7-14-10/h5-9,11-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,13,12,14,5,4,10,6,3,2,1/CRV:5.3,6.3,7.3,10.3/rA:33SONCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s5;s1s6;s7;s10;s12;s1s13;s4;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.995795 0.000000 5.095476 2.726912 0.000000 3.927120 2.407550 1.480094 0.000000 6.375135 4.084369 1.485432 2.552654 0.000000 2.890115 1.487418 2.431358 1.553897 3.839320 0.000000 7.469738 4.887410 2.465672 3.857183 1.550747 4.865115 0.000000 3.828720 3.800157 2.498513 1.541240 3.104507 2.549980 4.429542 0.000000 7.073647 4.509485 2.547937 3.166118 1.554423 4.512160 2.557293 3.860887 0.000000 1.811703 2.456991 3.809861 2.568251 5.098191 1.507471 6.274047 3.062649 5.571087 0.000000 7.446452 5.390400 3.034911 4.364088 2.584279 5.148526 1.542513 4.644630 3.941902 6.567867 0.000000 2.641202 3.073238 4.659150 3.342794 5.799443 2.611914 7.086835 3.891165 5.922549 1.389545 7.603126 0.000000 2.638423 4.414427 5.986810 4.608274 7.112632 3.840149 8.430326 4.832207 7.253042 2.376136 8.855324 1.443326 0.000000 1.793792 4.880283 6.289939 4.941796 7.486855 4.037053 8.736400 4.890911 7.881893 2.560862 8.925783 2.366004 1.385947 0.000000 4.348564 2.613398 2.177461 1.119104 2.894231 2.151333 4.320329 2.174231 2.917324 2.758182 5.120856 3.042118 4.354222 4.980390 0.000000 6.360203 4.760574 2.104469 2.779159 1.108606 4.182979 2.158936 2.728754 2.174425 5.294901 2.734340 6.044482 7.239448 7.495345 3.208832 0.000000 2.883402 2.134064 2.625183 2.164126 4.058746 1.111043 4.845720 2.784407 5.044680 2.165263 4.791810 3.483299 4.517099 4.395773 3.063154 4.310416 0.000000 5.375416 2.218166 1.031332 2.065955 2.092125 2.516623 2.674419 3.382729 2.826419 3.955359 3.365597 4.719883 6.114592 6.513288 2.527231 2.978693 2.772633 0.000000 7.658485 4.582902 2.676855 4.119766 2.176020 4.892943 1.111002 5.007535 2.848675 6.349086 2.185338 7.106482 8.504462 8.888267 4.500969 3.072666 4.918388 2.438798 0.000000 8.428634 5.861865 3.416349 4.699527 2.174045 5.846400 1.108212 5.146863 2.679052 7.201859 2.186060 7.926617 9.267131 9.630080 5.015570 2.547957 5.894899 3.654029 1.775938 0.000000 3.234641 4.129359 3.453768 2.191502 4.133909 2.783147 5.510251 1.103491 4.686683 2.703361 5.738381 3.349504 4.042044 4.045743 2.510976 3.766127 3.136347 4.222476 6.042323 6.211208 0.000000 3.844714 4.146954 2.725136 2.186645 3.388904 2.828280 4.430431 1.105503 4.482598 3.465874 4.267894 4.545593 5.400826 5.203502 3.099429 2.918757 2.607063 3.622113 5.064502 5.215205 1.798874 0.000000 4.868641 4.597000 2.809008 2.192984 2.849186 3.515977 4.226335 1.103904 3.429545 4.056448 4.570615 4.699149 5.630611 5.788645 2.523577 2.197388 3.802139 3.777946 4.961337 4.733069 1.781855 1.787101 0.000000 6.589770 4.391675 2.812029 2.870941 2.213738 4.259533 3.528874 3.469043 1.105763 5.064632 4.779824 5.230768 6.490406 7.199578 2.308221 2.554954 4.962714 3.184920 3.842249 3.725736 4.092475 4.308188 3.013307 0.000000 7.403856 4.306180 2.855125 3.581448 2.202296 4.672001 2.802493 4.595680 1.107293 5.776568 4.289945 6.045985 7.438727 8.165327 3.247607 3.100209 5.255822 2.719113 2.646088 2.969015 5.384917 5.209096 4.349930 1.788792 0.000000 8.040532 5.612264 3.496561 4.152190 2.207482 5.563949 2.824881 4.601450 1.106529 6.597255 4.201625 6.927849 8.215910 8.838664 3.913175 2.503194 6.042484 3.834881 3.263923 2.492062 5.428977 5.172114 3.956116 1.786598 1.791646 0.000000 7.606114 6.047143 3.512800 4.634707 2.886687 5.563268 2.195690 4.550967 4.238985 6.872695 1.106800 7.921845 9.093768 9.087597 5.406879 2.589963 5.185904 4.089152 3.108777 2.521362 5.622602 4.088619 4.313888 4.976252 4.818917 4.338134 0.000000 6.587680 4.707671 2.664795 3.896028 2.794295 4.406098 2.181291 4.227780 4.281017 5.824644 1.103704 6.959700 8.168502 8.144583 4.800002 2.995788 3.891846 2.954431 2.566832 3.098297 5.270979 3.720928 4.411722 4.973487 4.581601 4.776807 1.785559 0.000000 8.370205 6.144870 3.996941 5.384238 3.545079 6.054326 2.202306 5.736865 4.753191 7.510055 1.105776 8.559192 9.829598 9.890046 6.122308 3.778663 5.638487 4.140170 2.506285 2.565060 6.825914 5.320319 5.674484 5.686307 4.948252 4.911420 1.788509 1.797041 0.000000 3.883771 0.990292 3.651379 3.282320 5.043540 2.032156 5.756671 4.549897 5.489379 2.578386 6.146487 3.125536 4.294131 4.689318 3.492125 5.704270 2.456318 3.107511 5.383055 6.759195 4.743496 4.806478 5.436393 5.357943 5.230119 6.592061 6.833214 5.372289 6.833569 0.000000 3.695885 2.973792 4.580037 3.382203 5.591291 2.922750 6.885563 4.192162 5.453041 2.176376 7.608063 1.092543 2.244264 3.395528 2.771234 5.962744 3.959159 4.521457 6.819714 7.652597 3.808172 4.994723 4.842017 4.722620 5.450534 6.449115 7.995392 7.072203 8.541594 3.147961 0.000000 3.693839 5.230465 6.854692 5.472051 7.902163 4.810499 9.261250 5.713743 7.871269 3.403038 9.788619 2.241292 1.092793 2.181975 5.051214 8.045352 5.560816 6.947553 9.310434 10.047779 4.886794 6.370110 6.410723 7.030135 8.015430 8.799556 10.030580 9.148269 10.769002 5.090842 2.657865 0.000000 2.511097 5.932891 7.306550 5.960405 8.489258 5.066902 9.734912 5.764146 8.913425 3.620357 9.850226 3.423125 2.240091 1.088516 6.025184 8.432209 5.320221 7.561868 9.920058 10.627829 4.855897 5.995689 6.632583 8.212323 9.231827 9.846514 9.959339 9.046363 10.812475 5.685486 4.411957 2.670709 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H19NOS</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="3.071555"
                                 y3="-1.324052"
                                 z3="-0.0935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.216925"
                                 y3="0.574259"
                                 z3="1.959274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.842367"
                                 y3="-0.027662"
                                 z3="0.276105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.515221"
                                 y3="0.26002"
                                 z3="-0.312622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.060175"
                                 y3="0.379458"
                                 z3="-0.470692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.539759"
                                 y3="-0.200401"
                                 z3="0.731229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.302753"
                                 y3="-0.188497"
                                 z3="0.262958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.319666"
                                 y3="-0.473409"
                                 z3="-1.653987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.190075"
                                 y3="1.915152"
                                 z3="-0.67318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.966457"
                                 y3="0.05221"
                                 z3="0.315069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.35481"
                                 y3="-1.730103"
                                 z3="0.272391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.633041"
                                 y3="1.265009"
                                 z3="0.190081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.007745"
                                 y3="1.138847"
                                 z3="-0.231183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.40611"
                                 y3="-0.173645"
                                 z3="-0.429979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.334453"
                                 y3="1.352598"
                                 z3="-0.473835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.016542"
                                 y3="-0.101029"
                                 z3="-1.468808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.372048"
                                 y3="-1.282561"
                                 z3="0.918896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.868233"
                                 y3="0.317627"
                                 z3="1.247574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.30324"
                                 y3="0.19479"
                                 z3="1.305751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.213637"
                                 y3="0.219234"
                                 z3="-0.218893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.699301"
                                 y3="-0.310937"
                                 z3="-2.045142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.488386"
                                 y3="-1.558505"
                                 z3="-1.526566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.032062"
                                 y3="-0.104729"
                                 z3="-2.412387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.30076"
                                 y3="2.334449"
                                 z3="-1.179166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.299016"
                                 y3="2.427786"
                                 z3="0.302236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.07537"
                                 y3="2.160152"
                                 z3="-1.290135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.463039"
                                 y3="-2.127356"
                                 z3="-0.754977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.418455"
                                 y3="-2.135547"
                                 z3="0.693125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.206306"
                                 y3="-2.102477"
                                 z3="0.871584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.907754"
                                 y3="0.383343"
                                 z3="2.642637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.146547"
                                 y3="2.219234"
                                 z3="0.40555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.675369"
                                 y3="1.991078"
                                 z3="-0.3801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.372289"
                                 y3="-0.560603"
                                 z3="-0.748771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.18879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NOS/c1-4-8(2)12-9(3)11(13)10-6-5-7-14-10/h5-9,11-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,7,13,12,14,5,4,10,6,3,2,1/CRV:5.3,6.3,7.3,10.3/rA:33SONCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s4;s5;s1s6;s7;s10;s12;s1s13;s4;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s2;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3400404 0.2587062 0.2486867</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= 8001 NPrTT= 39131 LenC2= 7265 LenP2D= 23544.</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= 186 RedAO= T EigKep= 1.81D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 182 182 MxSgAt= 33 MxSgA2= 33.</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">-957.324244098711</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.377649760481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053405661770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.699431204071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321781443591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.719190171138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019758967066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.739020871642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019830700505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740044403619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001023531976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740102775858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058372239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740133858131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031082273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740135751488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001893357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350083801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214332313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350288257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350232415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350339501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350345101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350345673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350345702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.740350345701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-957.740350346</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.537617346837e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.279939434256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.352597563648e+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=154626592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124948 IEndB=      124948 NGot=   939524096 MDV=   788167013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167013 LenY=   788131976</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523576 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=154511334.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 2.46D+02 9.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 7.79D+01 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 5.93D-01 7.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 2.88D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 2.47D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 7.57D-13 5.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 2.85D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 with 102 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 144.57 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">188.267 0.986 138.177 -11.290 1.751 107.251</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">289.448 -0.856 272.402 -32.580 8.369 180.621</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">PT1787.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T14:13:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-88.12091 -18.76570 -13.96185 -9.96323 -9.93871 -9.93342 -9.92592 -9.91640 -9.91489 -9.91313 -9.88161 -9.87743 -9.87314 -9.86576 -7.72254 -5.74432 -5.73956 -5.73441 -0.93236 -0.81319 -0.80757 -0.71697 -0.68270 -0.67488 -0.65113 -0.63475 -0.60917 -0.55918 -0.52868 -0.51486 -0.49893 -0.48742 -0.46684 -0.44897 -0.42493 -0.40808 -0.38520 -0.37783 -0.36704 -0.36320 -0.35953 -0.35401 -0.34524 -0.33665 -0.33366 -0.32277 -0.31452 -0.31263 -0.30479 -0.29885 -0.28694 -0.28360 -0.27381 -0.26731 -0.23590 -0.23055 -0.20693 -0.15714</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.05803 -0.00555 0.01178 0.04425 0.05072 0.08543 0.09955 0.10460 0.11546 0.11676 0.12467 0.13080 0.13225 0.13776 0.14287 0.14369 0.14543 0.15641 0.16903 0.17586 0.18073 0.18302 0.19087 0.19275 0.20095 0.20364 0.21012 0.21248 0.22086 0.22886 0.23969 0.24828 0.25249 0.26502 0.28281 0.28841 0.29501 0.29769 0.30205 0.30835 0.32374 0.33158 0.33495 0.34093 0.34556 0.35921 0.36897 0.36967 0.38262 0.39114 0.39692 0.40767 0.41561 0.41720 0.42901 0.45300 0.46535 0.47402 0.48387 0.49045 0.49686 0.50891 0.53949 0.55472 0.56516 0.58317 0.59487 0.60694 0.63268 0.64258 0.67855 0.70349 0.73095 0.76795 0.77186 0.80920 0.84985 0.86035 0.86987 0.89386 0.89834 0.90407 0.93636 0.94870 0.96662 1.00129 1.00571 1.02306 1.04869 1.05949 1.06877 1.07992 1.09448 1.11226 1.12368 1.13960 1.14193 1.15886 1.17541 1.19753 1.21888 1.24145 1.27281 1.31164 1.33558 1.33712 1.38457 1.41091 1.56350 1.70846 5.10101 5.11057 5.22403 7.43239 22.35887 22.46333 22.51280 22.56662 22.61376 22.62027 22.65229 22.65684 22.66686 22.67991 22.72435 31.55313 41.50546 191.69300</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.245701 -0.460572 -0.342430 -0.013882 -0.016255 -0.175486 -0.385525 -0.736595 -0.712461 -0.144987 -0.690601 -0.303163 -0.130196 -0.513734 0.203185 0.191187 0.226495 0.272721 0.186838 0.191805 0.244393 0.222903 0.221607 0.217579 0.207031 0.212006 0.200566 0.241993 0.205556 0.349512 0.275024 0.244861 0.264924</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.245701 -0.111060 -0.069709 0.189303 0.174932 0.051008 -0.006882 -0.047692 -0.075845 -0.144987 -0.042486 -0.028139 0.114665 -0.248810</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">5.80981020e-01 3.20940735e-01 -2.53663123e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.88266733e+02 9.86334010e-01 1.38177239e+02 -1.12903190e+01 1.75133892e+00 1.07251310e+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">-12.7233 -0.0027 -0.0024 -0.0022 4.7622 8.6249 22.0308 35.9345 43.9497</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">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="93">20.2143 35.7907 43.8671 67.9476 89.1035 105.7363 137.9050 182.4468 192.1613 206.7469 213.9915 221.5854 258.2043 290.7027 303.6435 335.0393 369.4530 372.9517 425.0130 458.0883 479.8665 508.3626 538.4570 578.8465 596.7290 688.2693 696.8631 701.2235 771.9075 785.8821 819.3465 828.3368 839.8426 861.5984 895.1235 913.1047 925.5912 952.5349 969.2091 1006.7086 1021.9481 1033.4291 1062.4067 1078.6570 1090.7456 1103.7161 1125.7320 1146.2319 1178.0305 1182.4240 1215.0596 1234.0892 1253.6831 1291.7698 1295.3213 1301.4486 1319.2144 1335.1522 1339.0407 1344.4746 1356.3037 1376.9880 1380.9418 1386.4553 1451.7891 1462.5083 1468.3416 1469.9791 1471.2342 1474.0003 1480.2762 1485.3656 1489.7806 1547.8740 2865.8768 2958.1189 2966.3460 2969.6153 2976.1924 2984.0060 2989.5549 3020.7283 3063.2871 3066.2849 3067.3998 3084.1015 3090.2581 3092.8789 3170.1527 3188.1385 3237.4842 3418.2973 3568.7031</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.4513 4.7089 4.0057 4.3295 2.4661 2.5490 2.2835 4.2984 2.0956 1.3795 1.3477 1.3835 2.1324 1.3803 2.7555 2.8050 2.6679 2.6231 3.1290 3.6754 2.2067 4.3644 2.8910 7.6359 3.3893 4.0460 1.7204 1.5314 2.0778 1.4818 3.2341 2.1059 1.3139 1.8264 1.9434 1.3839 3.4504 2.1960 1.2823 1.5585 1.8630 3.1489 1.5815 1.3578 1.6420 2.3107 1.7971 2.2461 2.5699 2.0126 1.4941 1.3451 1.2449 1.2373 1.3167 1.4924 1.4912 1.4212 1.4498 1.7584 1.4829 1.2093 1.2176 1.2158 1.1425 1.0664 1.0462 1.5092 2.3209 1.0672 1.0989 1.0703 1.0563 5.8193 1.0799 1.0614 1.0384 1.0828 1.0372 1.0705 1.0469 1.0979 1.0996 1.0990 1.0994 1.0991 1.0994 1.0993 1.0896 1.0978 1.1002 1.0733 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0008 0.0036 0.0045 0.0118 0.0115 0.0168 0.0256 0.0843 0.0456 0.0347 0.0364 0.0400 0.0838 0.0687 0.1497 0.1855 0.2146 0.2150 0.3330 0.4544 0.2994 0.6645 0.4939 1.5074 0.7111 1.1292 0.4922 0.4437 0.7294 0.5392 1.2792 0.8513 0.5460 0.7988 0.9175 0.6798 1.7416 1.1739 0.7097 0.9306 1.1464 1.9814 1.0517 0.9308 1.1510 1.6585 1.3418 1.7387 2.1013 1.6579 1.2996 1.2070 1.1528 1.2165 1.3017 1.4893 1.5291 1.4927 1.5316 1.8727 1.6072 1.3510 1.3681 1.3769 1.4187 1.3440 1.3290 1.9215 2.9598 1.3661 1.4187 1.3913 1.3813 8.2147 5.2256 5.4721 5.3835 5.6262 5.4128 5.6159 5.5129 5.9024 6.0796 6.0882 6.0944 6.1597 6.1857 6.1955 6.4519 6.5744 6.7944 7.3889 8.0012</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">213.11874</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1346.78117 6976.02741 7257.08690</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 0.00879 4.9E-4 -0.00877 0.99935 -0.03506 -8.0E-4 0.03506 0.99939</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.34004 0.25871 0.24869</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.279577</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.297115</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.234059</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-957.460773</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-957.444180</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-957.443236</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-957.506291</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">185.850</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.741</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">132.711</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.974</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.589</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">184.072</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">58.149</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.613</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.076</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.212</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.680</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.346</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.833</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.303</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.851</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.207</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.072</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.009</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.946</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.674</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.687</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.470</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.397</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.236</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.535</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.528</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.068</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.864</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.638</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.455</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.936716</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.208570</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.239138e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.378648</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.687380</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.122289e+09</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.621898</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.470680</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.899292</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000208081</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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