<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104008</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.5844"
                        y3="-0.5799"
                        z3="0.3858"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.7945"
                        y3="-1.0008"
                        z3="1.7602"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.6310"
                        y3="-1.5518"
                        z3="-0.6928"/>
                  <atom elementType="N" id="a4" x3="3.6509" y3="0.7025" z3="0.0248"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.8320"
                        y3="0.3467"
                        z3="-0.1712"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.9434"
                        y3="0.8699"
                        z3="-1.3965"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.9591"
                        y3="0.2851"
                        z3="-0.4730"/>
                  <atom elementType="C" id="a8" x3="1.0386" y3="0.2522" z3="0.3041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1801"
                        y3="-0.4220"
                        z3="0.1242"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3818"
                        y3="0.3233"
                        z3="0.0689"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0723"
                        y3="1.6414"
                        z3="0.4275"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6006"
                        y3="-0.3510"
                        z3="-0.1111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2324"
                        y3="-1.8198"
                        z3="-0.0019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3293"
                        y3="1.7210"
                        z3="0.1954"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.1095"
                        y3="2.3744"
                        z3="0.3736"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6339"
                        y3="-1.7403"
                        z3="-0.2351"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.4521"
                        y3="-2.4732"
                        z3="-0.1805"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5860"
                        y3="0.5974"
                        z3="1.0372"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3363"
                        y3="0.8249"
                        z3="-1.4396"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.0404"
                        y3="1.9099"
                        z3="-1.6732"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.4174"
                        y3="0.2342"
                        z3="-2.0900"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.1416"
                        y3="-0.7782"
                        z3="-0.4831"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.7554"
                        y3="0.9194"
                        z3="-0.1129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.9804"
                        y3="2.2065"
                        z3="0.6061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.6377"
                        y3="-2.4603"
                        z3="0.0763"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2262"
                        y3="2.3344"
                        z3="0.1592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0844"
                        y3="3.4554"
                        z3="0.4783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.5772"
                        y3="-2.2633"
                        z3="-0.3720"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4807"
                        y3="-3.5557"
                        z3="-0.2665"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.0849"
                        y3="1.3473"
                        z3="1.6578"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6951"
                        y3="-0.3199"
                        z3="1.6261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5948"
                        y3="0.9632"
                        z3="0.8182"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.7534"
                        y3="-0.0057"
                        z3="-2.0186"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5421"
                        y3="1.2922"
                        z3="-2.0320"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1246"
                        y3="1.5734"
                        z3="-1.3069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22699999999986</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/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,15,14,13,16,11,6,7,10,9,12,8,5,4,2,3,1/E:(1,2)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4s6;s1;s8;s9;s8;s5s10;s9;s10;s11s14;s12;s13s16;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-28889.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=000104008.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104008</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 8 6 7 12 18 19 7 20 21 22 23 9 11 10 13 12 14 15 24 16 17 25 15 26 27 17 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4527 1.4526 1.7065 1.7574 1.4607 1.4606 1.4166 1.4462 1.4463 1.4921 1.0805 1.0778 1.0789 1.0799 1.4043 1.3951 1.4151 1.4045 1.4045 1.4044 1.3917 1.0844 1.3952 1.3952 1.0832 1.3952 1.0872 1.0863 1.3917 1.0872 1.0863 1.0948 1.0955 1.0952 1.095 1.0955 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 2 2 3 3 4 1 1 12 12 18 4 4 7 7 20 4 4 6 6 22 1 1 9 8 8 10 9 9 12 8 8 15 5 5 10 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 5 5 5 30 30 31 5 5 5 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 4 8 4 8 8 6 7 18 19 19 20 21 20 21 21 22 23 22 23 23 9 11 11 10 13 13 12 14 14 15 24 24 10 16 16 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">120.2656 109.1161 107.9617 109.0052 108.0883 100.6063 114.6512 114.6506 120.2068 120.2083 119.5818 112.1755 117.4352 118.333 119.9508 116.5327 115.87 112.2686 119.7096 118.5634 117.212 122.8171 116.4951 120.6878 119.2808 121.4418 119.2774 119.2792 119.2675 121.4533 120.0353 123.6233 116.2977 121.5554 117.7692 120.6753 120.6746 123.5101 115.7559 120.682 121.8485 117.4695 120.0465 120.0494 119.9023 120.0424 120.7233 119.2341 120.0512 119.99 119.9557 110.7167 110.8503 111.7801 108.3246 107.8287 107.1834 110.2262 111.2539 111.7592 108.2869 107.9581 107.2077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 1 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 20 20 21 21 1 1 11 11 1 1 9 9 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 8 8 24 24 5 5 10 10 9 9 25 25 10 10 26 26 12 12 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 4 4 4 4 8 8 8 8 8 8 6 6 7 7 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">6 7 6 7 6 7 9 11 9 11 9 11 20 21 22 23 10 16 10 16 30 31 32 30 31 32 33 34 35 33 34 35 22 23 22 23 10 13 10 13 15 24 15 24 12 14 12 14 17 25 17 25 5 16 5 16 15 26 15 26 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">156.6206 88.2334 23.4985 -44.8888 -89.9915 -158.3787 -85.7304 94.2953 45.8189 -134.1555 160.005 -19.9693 143.4486 4.4135 -4.8233 -143.2188 -89.9084 90.0012 89.4501 -90.6403 71.047 -49.2003 -168.7133 -108.3155 131.4371 11.9242 76.1587 -43.981 -163.7846 -104.4787 135.3815 15.5779 -155.5195 -0.0021 -1.8293 153.6882 -179.9847 0.022 -0.0114 179.9952 -179.9909 -2.4874 0.0342 177.5377 179.9962 -0.0115 -0.0103 179.982 -179.9811 2.9431 0.0256 -177.0502 179.8924 -0.0146 -0.0997 179.9932 0.012 -179.9928 -179.9959 -0.0007 -0.0336 179.4691 -177.7149 1.7878 -179.8858 -0.063 0.0247 179.8475 -0.0158 -179.3682 177.2772 -2.0752 0.0106 -179.4929 -179.9848 0.5117 -0.0094 179.3432 -179.8348 -0.4822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 57062 LenC2= 10066 LenP2D= 32425.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 2.85D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 26 out of a maximum of 190</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="99">0.00100 0.00196 0.00571 0.00703 0.01651 0.01732 0.01824 0.02007 0.02018 0.02038 0.02080 0.02090 0.02099 0.02124 0.02165 0.02173 0.02180 0.02194 0.02228 0.02294 0.02520 0.03527 0.03727 0.04341 0.04613 0.05115 0.07330 0.07488 0.07583 0.07791 0.10504 0.10747 0.12008 0.12268 0.12727 0.14447 0.15114 0.15668 0.15904 0.15980 0.16000 0.16009 0.16025 0.16085 0.16135 0.16296 0.16444 0.17279 0.17896 0.18160 0.18494 0.20260 0.21659 0.22146 0.22189 0.22804 0.23687 0.24556 0.24941 0.25058 0.25612 0.28069 0.28516 0.31590 0.33248 0.33521 0.33898 0.34233 0.34277 0.34308 0.34627 0.34763 0.35008 0.35242 0.35264 0.35418 0.35651 0.35697 0.35872 0.35993 0.36137 0.36309 0.36814 0.38951 0.39446 0.40515 0.42213 0.43289 0.44678 0.45021 0.45794 0.46032 0.46405 0.46933 0.47613 0.48133 0.50775 0.59438 0.90278</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84012124D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00255653 0.00000422 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000288 0.00000058 0.00000058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">3.08945 3.08711 3.76669 3.56997 2.89095 2.89093 2.68499 2.78003 2.80065 2.85856 2.06807 2.07498 2.07466 2.06816 2.71236 2.62744 2.75017 2.70549 2.75168 2.70684 2.69644 2.06517 2.66197 2.63712 2.06602 2.63947 2.06661 2.06813 2.68957 2.06706 2.07008 2.08363 2.10728 2.08816 2.10334 2.07797 2.09093 2.04734 1.88691 1.93310 1.88767 1.93051 1.75393 1.88196 1.88279 2.06420 2.08045 1.96776 1.97342 2.03637 2.11046 2.06797 2.01272 2.03769 1.97261 2.06884 2.11013 2.01209 2.05159 2.05428 2.17724 2.02406 2.16450 2.09403 2.07812 2.07750 2.12626 2.05826 2.10130 2.12336 2.08872 2.12321 2.07048 2.08324 2.10217 2.09759 2.12627 2.06610 2.08984 2.09848 2.08127 2.10335 2.11349 2.09390 2.07485 2.12071 2.08665 2.07522 1.92295 1.97764 1.89887 1.89599 1.88817 1.87779 1.93543 1.93355 1.93125 1.87879 1.88670 1.89644 1.67064 0.57832 -0.56275 -1.65507 -2.58634 2.60453 -1.16006 1.96977 1.14043 -2.01293 3.13173 -0.02163 2.54482 0.14956 -0.15146 -2.54628 -2.73750 0.36135 1.04182 -2.14252 0.77992 -1.34827 2.84714 -2.96033 1.19467 -0.89311 1.64864 -0.43647 -2.54101 -0.88819 -2.97330 1.20535 -2.67179 0.00086 0.00124 2.67389 -3.09971 0.07904 0.05456 -3.04987 -3.10844 0.00855 0.02046 3.13745 3.09520 -0.10030 -0.08195 3.00574 3.09492 -0.02546 -0.00811 -3.12849 -3.06181 0.12124 0.13525 -2.96488 0.07647 -3.01742 -3.12058 0.06872 -0.04977 3.07808 3.11675 -0.03858 3.11077 0.01648 -0.07314 3.11575 0.05952 -3.11986 -3.10323 0.00058 0.00130 -3.12637 3.09456 -0.03311 -0.01832 -3.12237 3.07648 -0.02757</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">-0.00010 0.00027 -0.00008 -0.00013 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00002 0.00024 -0.00017 -0.00052 0.00000 0.00003 0.00017 0.00000 0.00004 0.00001 0.00004 -0.00006 0.00003 -0.00001 0.00013 0.00003 -0.00008 0.00000 -0.00003 0.00000 -0.00006 0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00002 0.00010 -0.00037 -0.00009 0.00039 -0.00005 0.00003 0.00018 -0.00017 -0.00016 -0.00049 -0.00016 -0.00036 0.00059 -0.00044 0.00047 -0.00013 -0.00030 -0.00006 0.00006 -0.00013 0.00023 -0.00005 0.00023 -0.00017 0.00002 0.00007 -0.00009 0.00005 0.00010 -0.00014 0.00015 -0.00014 -0.00001 -0.00011 0.00006 0.00006 0.00009 0.00015 -0.00023 -0.00006 -0.00011 0.00018 -0.00002 -0.00003 0.00006 -0.00004 -0.00010 0.00015 -0.00004 0.00001 0.00003 -0.00006 -0.00005 0.00012 -0.00003 -0.00002 0.00004 0.00008 0.00007 -0.00022 0.00009 0.00004 -0.00004 -0.00390 -0.00390 -0.00403 -0.00403 -0.00413 -0.00413 0.00060 0.00108 0.00061 0.00109 0.00104 0.00153 0.00066 0.00061 0.00011 0.00018 0.00061 0.00072 0.00203 0.00214 -0.00029 -0.00017 -0.00028 -0.00173 -0.00162 -0.00172 -0.00403 -0.00423 -0.00407 -0.00269 -0.00289 -0.00273 -0.00064 -0.00022 -0.00092 -0.00050 0.00027 0.00024 -0.00025 -0.00028 -0.00030 -0.00044 0.00022 0.00008 -0.00005 0.00017 -0.00002 0.00020 0.00024 0.00024 0.00020 0.00020 -0.00010 -0.00021 -0.00033 -0.00044 -0.00008 -0.00006 0.00014 0.00016 -0.00011 -0.00001 0.00004 0.00014 0.00016 0.00007 0.00026 0.00017 -0.00017 -0.00019 -0.00016 -0.00019 0.00005 -0.00005 0.00002 -0.00008 -0.00007 -0.00004 0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00003 0.00016 -0.00042 -0.00020 0.00002 0.00003 0.00009 0.00002 0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00007 0.00011 -0.00001 -0.00017 0.00005 -0.00001 0.00016 -0.00009 -0.00015 -0.00003 -0.00003 -0.00009 0.00013 -0.00009 0.00003 0.00001 0.00018 -0.00017 -0.00003 0.00005 -0.00006 0.00008 -0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00007 0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00010 0.00001 0.00004 -0.00003 0.00016 -0.00002 -0.00013 -0.00003 0.00002 0.00000 0.00009 0.00008 0.00008 0.00008 0.00026 0.00025 0.00019 0.00006 0.00009 -0.00004 0.00004 -0.00009 -0.00035 -0.00026 0.00010 -0.00021 0.00007 0.00007 0.00052 0.00052 -0.00005 -0.00012 -0.00003 -0.00051 -0.00058 -0.00050 -0.00129 -0.00135 -0.00125 -0.00085 -0.00091 -0.00080 0.00000 -0.00034 0.00016 -0.00018 -0.00005 -0.00013 0.00009 0.00001 -0.00002 0.00020 -0.00017 0.00005 0.00003 0.00000 0.00010 0.00008 -0.00004 -0.00010 -0.00013 -0.00019 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00015 0.00006 -0.00008 -0.00016 -0.00008 -0.00005 -0.00008 -0.00005 0.00005 0.00013 0.00011 0.00018 -0.00005 0.00003 -0.00008 0.00001 0.00005 -0.00002 0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00001 0.00041 -0.00059 -0.00072 0.00002 0.00006 0.00026 0.00002 0.00007 -0.00003 0.00003 -0.00009 0.00004 -0.00002 0.00012 0.00003 -0.00010 0.00000 -0.00006 0.00000 -0.00002 0.00001 -0.00008 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00005 0.00002 0.00000 0.00000 0.00003 0.00003 0.00006 0.00001 -0.00004 0.00007 -0.00030 0.00001 0.00038 -0.00023 0.00008 0.00018 -0.00001 -0.00026 -0.00064 -0.00019 -0.00039 0.00049 -0.00032 0.00038 -0.00010 -0.00030 0.00012 -0.00011 -0.00017 0.00028 -0.00011 0.00031 -0.00020 0.00005 0.00002 -0.00006 0.00004 0.00011 -0.00014 0.00015 -0.00013 -0.00001 -0.00019 0.00013 0.00006 0.00007 0.00009 -0.00016 -0.00009 -0.00014 0.00023 0.00000 -0.00003 0.00004 -0.00004 -0.00008 0.00012 -0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00024 0.00005 -0.00035 0.00006 0.00006 -0.00005 -0.00381 -0.00382 -0.00395 -0.00396 -0.00387 -0.00388 0.00079 0.00114 0.00070 0.00105 0.00109 0.00143 0.00031 0.00036 0.00021 -0.00004 0.00068 0.00079 0.00255 0.00266 -0.00033 -0.00029 -0.00031 -0.00224 -0.00220 -0.00222 -0.00532 -0.00558 -0.00532 -0.00354 -0.00380 -0.00354 -0.00064 -0.00055 -0.00076 -0.00068 0.00022 0.00011 -0.00016 -0.00027 -0.00032 -0.00024 0.00005 0.00013 -0.00002 0.00017 0.00009 0.00028 0.00019 0.00013 0.00007 0.00002 -0.00010 -0.00021 -0.00030 -0.00041 -0.00010 -0.00006 0.00010 0.00014 0.00003 0.00005 -0.00004 -0.00003 0.00008 0.00002 0.00018 0.00013 -0.00011 -0.00007 -0.00005 -0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00002 -0.00006 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">3.08944 3.08752 3.76610 3.56925 2.89097 2.89099 2.68525 2.78006 2.80071 2.85853 2.06811 2.07489 2.07470 2.06815 2.71248 2.62747 2.75007 2.70549 2.75161 2.70684 2.69641 2.06518 2.66189 2.63712 2.06603 2.63944 2.06663 2.06813 2.68962 2.06708 2.07008 2.08363 2.10731 2.08819 2.10340 2.07798 2.09089 2.04740 1.88661 1.93311 1.88805 1.93028 1.75401 1.88213 1.88278 2.06395 2.07980 1.96758 1.97303 2.03686 2.11014 2.06835 2.01261 2.03740 1.97273 2.06873 2.10996 2.01236 2.05148 2.05459 2.17705 2.02411 2.16452 2.09396 2.07817 2.07760 2.12612 2.05840 2.10117 2.12334 2.08854 2.12334 2.07054 2.08330 2.10226 2.09743 2.12618 2.06596 2.09007 2.09847 2.08124 2.10339 2.11345 2.09382 2.07497 2.12066 2.08664 2.07528 1.92292 1.97764 1.89890 1.89597 1.88819 1.87780 1.93567 1.93360 1.93091 1.87885 1.88676 1.89640 1.66683 0.57451 -0.56670 -1.65902 -2.59022 2.60065 -1.15927 1.97090 1.14113 -2.01188 3.13281 -0.02020 2.54513 0.14991 -0.15126 -2.54632 -2.73682 0.36214 1.04437 -2.13986 0.77958 -1.34856 2.84682 -2.96257 1.19248 -0.89533 1.64332 -0.44206 -2.54633 -0.89172 -2.97710 1.20181 -2.67243 0.00030 0.00048 2.67321 -3.09949 0.07915 0.05441 -3.05014 -3.10876 0.00831 0.02051 3.13758 3.09518 -0.10013 -0.08186 3.00602 3.09511 -0.02533 -0.00803 -3.12847 -3.06191 0.12103 0.13496 -2.96529 0.07637 -3.01748 -3.12048 0.06886 -0.04974 3.07813 3.11671 -0.03861 3.11085 0.01650 -0.07295 3.11588 0.05941 -3.11993 -3.10328 0.00057 0.00130 -3.12639 3.09450 -0.03319 -0.01834 -3.12243 3.07651 -0.02758</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">0.000271 0.000027 0.008886 0.002557</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.527546e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 4 8 6 7 12 18 19 7 20 21 22 23 9 11 10 13 12 14 15 24 16 17 25 15 26 27 17 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.6349 1.6336 1.9932 1.8891 1.5298 1.5298 1.4208 1.4711 1.482 1.5127 1.0944 1.098 1.0979 1.0944 1.4353 1.3904 1.4553 1.4317 1.4561 1.4324 1.4269 1.0928 1.4087 1.3955 1.0933 1.3967 1.0936 1.0944 1.4233 1.0938 1.0954 1.1026 1.1151 1.105 1.113 1.0996 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 2 2 3 3 4 1 1 12 12 18 4 4 7 7 20 4 4 6 6 22 1 1 9 8 8 10 9 9 12 8 8 15 5 5 10 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 5 5 5 30 30 31 5 5 5 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 4 8 4 8 8 6 7 18 19 19 20 21 20 21 21 22 23 22 23 23 9 11 11 10 13 13 12 14 14 15 24 24 10 16 16 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.3037 108.112 110.7585 108.1554 110.6099 100.4929 107.8283 107.8757 118.2701 119.2008 112.7445 113.0686 116.6753 120.9204 118.486 115.3202 116.7511 113.0224 118.5356 120.9015 115.2841 117.5476 117.7016 124.7469 115.9703 124.0167 119.9791 119.0677 119.0317 121.8258 117.9293 120.3958 121.6593 119.6751 121.651 118.6298 119.3606 120.4453 120.1829 121.8262 118.3788 119.7388 120.2338 119.2482 120.5132 121.094 119.9716 118.8801 121.5076 119.5563 118.9015 110.1768 113.3106 108.7975 108.6322 108.1841 107.5896 110.8922 110.7845 110.6527 107.6465 108.1001 108.6582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 1 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 20 20 21 21 1 1 11 11 1 1 9 9 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 8 8 24 24 5 5 10 10 9 9 25 25 10 10 26 26 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 4 4 4 4 4 8 8 8 8 8 8 6 6 7 7 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">6 7 6 7 6 7 9 11 9 11 9 11 20 21 22 23 10 16 10 16 30 31 32 30 31 32 33 34 35 33 34 35 22 23 22 23 10 13 10 13 15 24 15 24 12 14 12 14 17 25 17 25 5 16 5 16 15 26 15 26 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">95.7206 33.1355 -32.2433 -94.8283 -148.1865 149.2284 -66.4664 112.8594 65.3419 -115.3324 179.4347 -1.2396 145.8074 8.5689 -8.6782 -145.8913 -156.847 20.7036 59.6919 -122.7575 44.6859 -77.2501 163.1289 -169.6142 68.4498 -51.1712 94.4602 -25.0082 -145.5892 -50.8893 -170.3577 69.0613 -153.0825 0.049 0.0709 153.2024 -177.6003 4.5287 3.1262 -174.7447 -178.1004 0.4901 1.172 179.7626 177.3419 -5.7466 -4.6953 172.2161 177.3258 -1.4589 -0.4645 -179.2492 -175.4289 6.9466 7.7495 -169.875 4.3815 -172.8853 -178.7958 3.9374 -2.8515 176.361 178.5768 -2.2107 178.2342 0.944 -4.1904 178.5195 3.4102 -178.7547 -177.8019 0.0332 0.0746 -179.1278 177.3051 -1.8973 -1.0499 -178.8988 176.2692</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.5844"
                                 y3="-0.5799"
                                 z3="0.3858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.7945"
                                 y3="-1.0008"
                                 z3="1.7602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.6310"
                                 y3="-1.5518"
                                 z3="-0.6928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="3.6509" y3="0.7025" z3="0.0248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.8320"
                                 y3="0.3467"
                                 z3="-0.1712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.9434"
                                 y3="0.8699"
                                 z3="-1.3965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.9591"
                                 y3="0.2851"
                                 z3="-0.4730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.0386" y3="0.2522" z3="0.3041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1801"
                                 y3="-0.4220"
                                 z3="0.1242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3818"
                                 y3="0.3233"
                                 z3="0.0689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0723"
                                 y3="1.6414"
                                 z3="0.4275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6006"
                                 y3="-0.3510"
                                 z3="-0.1111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2324"
                                 y3="-1.8198"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.3293"
                                 y3="1.7210"
                                 z3="0.1954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.1095"
                                 y3="2.3744"
                                 z3="0.3736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6339"
                                 y3="-1.7403"
                                 z3="-0.2351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4521"
                                 y3="-2.4732"
                                 z3="-0.1805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.5860"
                                 y3="0.5974"
                                 z3="1.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.3363"
                                 y3="0.8249"
                                 z3="-1.4396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.0404"
                                 y3="1.9099"
                                 z3="-1.6732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.4174"
                                 y3="0.2342"
                                 z3="-2.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.1416"
                                 y3="-0.7782"
                                 z3="-0.4831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.7554"
                                 y3="0.9194"
                                 z3="-0.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.9804"
                                 y3="2.2065"
                                 z3="0.6061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.6377"
                                 y3="-2.4603"
                                 z3="0.0763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2262"
                                 y3="2.3344"
                                 z3="0.1592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0844"
                                 y3="3.4554"
                                 z3="0.4783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.5772"
                                 y3="-2.2633"
                                 z3="-0.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4807"
                                 y3="-3.5557"
                                 z3="-0.2665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.0849"
                                 y3="1.3473"
                                 z3="1.6578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6951"
                                 y3="-0.3199"
                                 z3="1.6261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.5948"
                                 y3="0.9632"
                                 z3="0.8182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.7534"
                                 y3="-0.0057"
                                 z3="-2.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5421"
                                 y3="1.2922"
                                 z3="-2.0320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1246"
                                 y3="1.5734"
                                 z3="-1.3069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,15,14,13,16,11,6,7,10,9,12,8,5,4,2,3,1/E:(1,2)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4s6;s1;s8;s9;s8;s5s10;s9;s10;s11s14;s12;s13s16;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.452678 0.000000 1.452632 2.519433 0.000000 1.706544 2.578035 2.576240 0.000000 6.506845 7.032536 6.756237 7.493918 0.000000 2.669343 3.845029 2.842924 1.460710 7.888723 0.000000 2.669263 3.365444 2.973645 1.460621 8.796495 1.492143 0.000000 1.757431 2.602580 2.604604 2.665500 4.894649 3.422201 3.996910 0.000000 2.781336 3.443799 3.137869 3.993863 3.743599 4.580915 5.221878 1.404329 0.000000 4.080066 4.696298 4.494302 5.047158 2.462047 5.550128 6.364128 2.432840 1.415137 0.000000 2.687445 3.423928 3.725741 2.773604 5.107529 3.487894 4.213984 1.395077 2.432718 2.808663 0.000000 5.213783 5.747270 5.399068 6.341103 1.416596 6.779881 7.595042 3.712145 2.432946 1.404476 4.213068 0.000000 3.101939 3.596927 2.957740 4.630629 4.204700 5.159138 5.621762 2.449951 1.404451 2.432902 3.723779 2.788847 0.000000 4.543945 5.182907 5.213837 5.086142 2.878646 5.573139 6.484793 2.788573 2.432731 1.404394 2.414102 2.450169 3.712059 0.000000 3.998141 4.663459 4.905364 4.130075 4.273802 4.671485 5.547307 2.413855 2.808387 2.432817 1.391706 3.724019 4.212768 1.395206 0.000000 5.381700 5.830575 5.288118 6.747854 2.407301 7.170974 7.862092 4.212843 2.808584 2.432820 5.060717 1.395220 2.414105 3.723964 4.865580 0.000000 4.494287 4.895701 4.217005 6.013969 3.689966 6.462692 6.985504 3.723739 2.432745 2.808479 4.865408 2.414043 1.395169 4.212801 5.060517 1.391681 0.000000 7.295546 7.586089 7.726387 8.299549 1.446235 8.873997 9.668876 5.682669 4.613534 3.358517 5.786020 2.481908 5.086887 3.546435 4.861805 3.300649 4.553318 0.000000 7.293945 8.026220 7.399303 8.121257 1.446317 8.279934 9.361098 5.679615 4.612399 3.355033 5.779765 2.481997 5.089540 3.538117 4.853296 3.305940 4.558663 2.499729 0.000000 3.543800 4.670404 3.864060 2.119606 8.165432 1.080542 2.219114 3.958344 5.145972 5.912061 3.646183 7.187121 5.912760 5.688675 4.650465 7.741988 7.183820 9.136942 8.449905 0.000000 2.736098 4.091121 2.400081 2.178579 7.499883 1.077837 2.234752 3.375015 4.274960 5.263184 3.717191 6.361983 4.679756 5.474010 4.805081 6.630048 5.889672 8.600332 7.803320 1.835707 0.000000 2.708059 3.254355 2.635440 2.161625 9.049209 2.232984 1.078895 4.303024 5.368071 6.638731 4.821085 7.762895 5.495121 6.969857 6.184406 7.838721 6.814798 9.941317 9.659990 3.139245 2.565141 0.000000 3.542858 3.995322 4.025542 2.120124 9.604667 2.221131 1.079862 4.781971 6.089805 7.164357 4.769145 8.452021 6.585536 7.136567 6.062240 8.801664 7.966327 10.410138 10.178972 2.521280 3.137621 1.842727 0.000000 2.859611 3.504494 4.029298 2.321744 6.151995 3.106489 3.705251 2.190315 3.436423 3.890940 1.084381 5.295351 4.634354 3.370237 2.109485 6.129977 5.856653 6.774412 6.781918 3.086548 3.636467 4.481961 4.052680 0.000000 2.724213 3.101201 2.321666 4.368676 5.283817 4.918031 5.149121 2.751412 2.196761 3.439021 4.139585 3.869219 1.083250 4.622396 4.901124 3.364333 2.105559 6.128613 6.150705 5.808422 4.436205 4.840197 6.135880 4.884931 0.000000 5.629064 6.236521 6.278602 6.100940 2.576569 6.529083 7.498523 3.874980 3.433000 2.183046 3.381174 2.724814 4.610702 1.087198 2.127907 4.113985 4.881357 3.058874 3.047503 6.542795 6.428060 8.024045 8.110623 4.232205 5.585512 0.000000 4.838873 5.457935 5.815232 4.662251 4.912267 5.140317 6.032633 3.398818 3.894711 3.414807 2.152006 4.600797 5.299078 2.153590 1.086349 5.831311 6.119879 5.361430 5.355047 4.902193 5.406931 6.794022 6.394066 2.416502 5.973152 2.438396 0.000000 6.432217 6.836574 6.257067 7.822969 2.630084 8.211332 8.909150 5.300043 3.895753 3.421209 6.124029 2.163032 3.394312 4.609734 5.838589 1.087238 2.144010 3.344716 3.354546 8.782742 7.623218 8.845074 9.863779 7.198799 4.243249 4.821433 6.754716 0.000000 5.079953 5.377022 4.593846 6.674612 4.557019 7.091100 7.501027 4.601365 3.415301 3.894729 5.831749 3.398298 2.154441 5.299041 6.120131 2.150938 1.086287 5.347033 5.359130 7.895197 6.455995 7.184447 8.509480 6.778170 2.409363 5.952333 7.187482 2.465105 0.000000 7.057737 7.269815 7.683321 7.932532 2.100095 8.602922 9.352140 5.411285 4.553001 3.298474 5.310070 2.866422 5.256128 3.141910 4.302082 3.901506 4.990712 1.094804 3.151189 8.799578 8.459876 9.707188 10.007496 6.215478 6.269124 2.583589 4.673254 4.173042 5.875729 0.000000 7.388983 7.521683 7.782456 8.559508 2.102281 9.229053 9.898274 5.911878 4.759344 3.717060 6.208562 2.721353 4.981543 4.188172 5.464040 3.119318 4.291568 1.095511 3.292085 9.600331 8.940307 10.070721 10.666440 7.210090 5.951634 3.910572 6.068681 3.003150 4.938087 1.775642 0.000000 8.334713 8.667469 8.733392 9.283341 2.113397 9.792388 10.654193 6.691174 5.631997 4.326695 6.712885 3.399405 6.096965 4.376829 5.681344 4.145513 5.474323 1.095193 2.588554 9.997019 9.497832 10.954275 11.388411 7.679482 7.149463 3.696206 6.057318 3.987178 6.206678 1.769819 1.763096 0.000000 7.743007 8.499432 7.660126 8.678092 2.094290 8.762877 9.839009 6.245695 5.067541 3.979144 6.529558 2.896953 5.272331 4.428064 5.740497 3.268331 4.512843 3.119241 1.095039 9.006650 8.174633 10.043184 10.720186 7.558237 6.283122 4.074999 6.325605 3.031748 5.136431 3.974093 3.658683 3.113544 0.000000 6.847227 7.732472 6.927406 7.504493 2.107270 7.524288 8.701444 5.246120 4.346346 3.165351 5.240589 2.697478 4.975939 3.168858 4.329066 3.640018 4.687685 3.315488 1.095473 7.616075 7.039699 9.060480 9.500812 6.188176 5.999743 2.760277 4.789231 3.924081 5.555942 3.729918 4.160525 3.527812 1.775379 0.000000 8.181113 8.873880 8.384111 8.918592 2.113155 9.095689 10.199809 6.505838 5.520666 4.179010 6.435397 3.391729 6.095117 4.084482 5.349477 4.281699 5.579517 2.595664 1.095116 9.178488 8.681732 10.564257 10.964842 7.385216 7.168548 3.336059 5.668552 4.241315 6.377155 3.149848 3.517321 2.260416 1.771401 1.763278 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8412784 0.2059019 0.1843651</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.18296"
                                 y3="0.488197"
                                 z3="0.032733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.933817"
                                 y3="0.418993"
                                 z3="-0.158069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.277893"
                                 y3="-0.332594"
                                 z3="0.006315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.504014"
                                 y3="0.446396"
                                 z3="0.094513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.009307"
                                 y3="1.807238"
                                 z3="-0.173675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.778256"
                                 y3="-0.249879"
                                 z3="0.203186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.325801"
                                 y3="-1.758288"
                                 z3="0.12805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.41792"
                                 y3="1.875503"
                                 z3="0.139251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.198527"
                                 y3="2.544346"
                                 z3="0.010254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.771063"
                                 y3="-1.64879"
                                 z3="0.368436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.553903"
                                 y3="-2.385957"
                                 z3="0.34073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.183663"
                                 y3="-0.111546"
                                 z3="0.801408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.310158"
                                 y3="1.334722"
                                 z3="-0.985165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.379717"
                                 y3="1.252346"
                                 z3="-2.103743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.829753"
                                 y3="-0.510322"
                                 z3="-1.956356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.18322"
                                 y3="-0.463803"
                                 z3="0.579546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.741883"
                                 y3="1.30034"
                                 z3="0.507911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.972815"
                                 y3="2.307222"
                                 z3="-0.300056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.592034"
                                 y3="-2.349957"
                                 z3="0.075207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.332561"
                                 y3="2.445803"
                                 z3="0.324064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.155737"
                                 y3="3.636697"
                                 z3="0.061855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.714807"
                                 y3="-2.191108"
                                 z3="0.47673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.591671"
                                 y3="-3.474787"
                                 z3="0.454812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.925339"
                                 y3="-0.570502"
                                 z3="1.770108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.664022"
                                 y3="-0.884974"
                                 z3="0.157542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.930765"
                                 y3="0.68188"
                                 z3="0.984041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.953316"
                                 y3="0.781036"
                                 z3="-1.705328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.393251"
                                 y3="1.629728"
                                 z3="-1.515647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.849806"
                                 y3="2.249645"
                                 z3="-0.675356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,15,14,13,16,11,6,7,10,9,12,8,5,4,2,3,1/E:(1,2)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4s6;s1;s8;s9;s8;s5s10;s9;s10;s11s14;s12;s13s16;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.634869 0.000000 1.633630 2.791370 0.000000 1.993249 2.944815 2.944664 0.000000 6.638203 7.185115 7.066073 7.883388 0.000000 2.860173 3.715739 3.087275 1.529823 9.116008 0.000000 2.861008 3.093971 3.707007 1.529817 9.173502 1.512684 0.000000 1.889147 2.903617 2.900053 2.985537 4.935959 4.247465 4.253988 0.000000 2.852562 3.494985 3.481138 4.353355 3.806585 5.512466 5.522256 1.435321 0.000000 4.192524 4.851973 4.809220 5.412043 2.487496 6.664046 6.687390 2.451034 1.455327 0.000000 2.818532 3.875230 3.890973 2.988923 5.181184 4.382525 4.381992 1.390384 2.503630 2.870644 0.000000 5.359358 5.847226 5.775273 6.773483 1.420836 7.962448 7.997172 3.789113 2.509465 1.456125 4.326591 0.000000 3.150025 3.378863 3.432192 5.017595 4.300471 5.963345 5.949977 2.531610 1.431683 2.499989 3.819231 2.880187 0.000000 4.671205 5.466903 5.473911 5.390100 2.919666 6.741177 6.745931 2.782174 2.488580 1.432397 2.448268 2.524252 3.794376 0.000000 4.150600 5.083605 5.117295 4.385492 4.313764 5.769042 5.760960 2.414055 2.878038 2.472405 1.426893 3.807875 4.306127 1.396750 0.000000 5.474664 5.721774 5.713746 7.166779 2.470547 8.234910 8.242929 4.275402 2.842428 2.463788 5.150651 1.408655 2.459488 3.782084 4.932405 0.000000 4.542937 4.628714 4.688598 6.407332 3.773979 7.347941 7.330821 3.782234 2.440560 2.843473 4.941411 2.465925 1.395506 4.268388 5.123880 1.423257 0.000000 7.825162 8.185568 8.229516 9.191592 1.471131 10.424112 10.412368 6.214951 4.974697 3.788247 6.556325 2.482537 5.173393 4.309017 5.703618 2.893307 4.308170 0.000000 7.137477 7.957942 7.415479 8.176740 1.482038 9.338417 9.584989 5.387199 4.474610 3.135167 5.401712 2.503970 5.165371 3.149888 4.399949 3.619723 4.816471 2.458973 0.000000 3.791346 4.768329 3.914870 2.202280 9.675840 1.094378 2.277535 4.924038 6.242830 7.271013 4.809735 8.609943 6.826254 7.185209 6.103692 8.997970 8.202913 11.040158 9.754572 0.000000 2.795379 3.652983 2.474631 2.248170 9.132113 1.098031 2.253501 4.390419 5.474643 6.725919 4.810909 7.912854 5.699290 7.008363 6.203399 8.029519 7.038869 10.393882 9.374720 1.852344 0.000000 2.798282 2.486960 3.641506 2.248914 9.230327 2.253928 1.097865 4.402367 5.492683 6.766300 4.811083 7.973237 5.677046 7.017212 6.191628 8.044835 7.010031 10.375238 9.788117 3.191209 2.560840 0.000000 3.792181 3.918530 4.760872 2.201746 9.769561 2.277369 1.094425 4.933336 6.257457 7.307745 4.808199 8.665379 6.805607 7.192323 6.089638 9.010386 8.175893 11.020304 10.162381 2.637083 3.191095 1.851874 0.000000 2.914453 4.002836 4.027042 2.329774 6.251189 3.711979 3.704677 2.159881 3.482553 3.963167 1.092842 5.418920 4.689912 3.446224 2.206184 6.212993 5.905445 7.634057 6.394598 3.996627 4.340965 4.331164 3.984030 0.000000 2.688619 2.694527 2.816456 4.673412 5.393072 5.429940 5.397548 2.799699 2.198015 3.494765 4.185491 3.973104 1.093291 4.679587 4.958166 3.447903 2.162601 6.236708 6.223563 6.375447 5.046759 4.989081 6.327152 4.872032 0.000000 5.762878 6.506869 6.545006 6.418360 2.563971 7.780754 7.771753 3.874227 3.470175 2.176421 3.438545 2.734951 4.662605 1.093601 2.159233 4.118245 4.894129 3.859621 2.619059 8.172993 8.076988 8.063376 8.157360 4.352584 5.622677 0.000000 4.998816 5.931217 5.998058 4.861692 4.959113 6.224192 6.198031 3.404279 3.971559 3.463659 2.181678 4.690741 5.398070 2.168156 1.094405 5.905107 6.189103 6.314768 4.863594 6.404389 6.791616 6.751782 6.359202 2.535590 6.033189 2.495104 0.000000 6.522853 6.695288 6.676237 8.249959 2.713412 9.290650 9.303013 5.368919 3.935446 3.462675 6.223106 2.172630 3.434279 4.682617 5.916616 1.093841 2.173929 2.566619 3.863037 10.061142 9.041817 9.064713 10.080682 7.292969 4.328433 4.840956 6.841228 0.000000 5.128579 5.005835 5.107196 7.079539 4.643600 7.892858 7.859963 4.681371 3.435191 3.938677 5.921137 3.445479 2.157677 5.362404 6.194227 2.175475 1.095441 4.932942 5.709210 8.802968 7.472381 7.414899 8.751324 6.834253 2.485540 5.968199 7.265640 2.481132 0.000000 7.763955 7.902934 8.286726 9.199517 2.121072 10.466451 10.311014 6.247133 4.976577 3.942989 6.682212 2.677314 5.026225 4.576529 5.928078 2.787166 4.087246 1.102611 3.405856 11.159017 10.442795 10.178987 10.903339 7.755733 6.039913 4.232214 6.585420 2.400954 4.612831 0.000000 8.230628 8.625394 8.432460 9.710482 2.169346 10.845821 10.934267 6.732861 5.416491 4.368316 7.203543 2.955178 5.409265 5.064578 6.453957 2.999517 4.379450 1.115123 2.840032 11.473697 10.711127 10.863615 11.618649 8.289800 6.425822 4.713856 7.127122 2.367975 4.835239 1.801364 0.000000 8.667012 9.065967 9.136375 9.900327 2.105443 11.179512 11.156047 6.963907 5.825811 4.521376 7.125401 3.378790 6.172744 4.743856 6.105374 3.974256 5.383530 1.105007 2.632555 11.738264 11.218557 11.180200 11.698713 8.170509 7.250167 4.061289 6.552276 3.663590 6.032056 1.788083 1.791448 0.000000 7.735039 8.589493 7.804682 8.875778 2.147510 9.936261 10.288377 6.097820 5.101909 3.905009 6.241147 3.071823 5.587784 4.135136 5.353550 3.868692 5.076634 2.670859 1.113039 10.351446 9.871122 10.465163 10.934138 7.230167 6.612437 3.709210 5.856150 3.889591 5.837713 3.729087 2.598265 2.863206 0.000000 6.432100 7.418404 6.668554 7.334803 2.135927 8.449510 8.789310 4.693870 3.984035 2.749929 4.605966 2.620216 4.856917 2.588634 3.656660 3.832175 4.791145 3.406810 1.099617 8.800753 8.508340 9.073509 9.362369 5.543584 5.852453 2.274990 4.122855 4.321082 5.760597 4.240812 3.778848 3.685897 1.786073 0.000000 7.913268 8.718010 8.312389 8.793836 2.139502 10.017380 10.210802 6.088445 5.294811 3.877980 5.897170 3.363150 6.097180 3.547028 4.710765 4.539655 5.777907 2.804909 1.106474 10.376803 10.146539 10.468963 10.699774 6.833178 7.164726 2.715482 4.949917 4.726077 6.682951 3.733527 3.344025 2.525858 1.796766 1.792188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8478626 0.1841383 0.1623195</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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 57062 LenC2= 9886 LenP2D= 31374.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 2.91D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35.</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">-1199.06401361810</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.24319923312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179185615014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.38583766507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142638431951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1197.39666822298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.989169442086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.27519986881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.878531645828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1198.28728713255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.987912736261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.62956024271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.342273110161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64347280434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013912561627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64685301649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003380212152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64761942491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000766408415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64768267598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063251070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64768920906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006533088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753646448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000152744588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753557315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000891327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753709123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001518076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753724090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753727199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753727385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753727400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753727409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.64753727404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1199.64753727</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197296283721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.039676592128e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.029584819978e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.76585421e-01 1.35738731e+00 -9.91978450e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049596456 0.102390830 -0.006269956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034543672 -0.054418276 0.163721691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012535755 -0.131866231 -0.135925443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009898709 0.050143290 0.021391879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007617285 0.013774321 0.000482671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001809901 0.015027164 -0.022097642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023560313 -0.003642718 0.002202984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016724978 0.051779778 -0.001806312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013606049 -0.016470808 -0.001100488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404237 0.010188439 -0.000418369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012297350 -0.002315438 0.005074000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030674403 -0.016329239 -0.004474777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009463646 -0.030019578 0.001150399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005072711 0.025544284 0.002708088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024328871 0.005693233 -0.001857831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011718926 0.005500146 -0.001299603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019048273 -0.008068074 0.002023194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847865 -0.002983433 0.004288316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002896716 -0.003401317 -0.004276642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000849845 0.007944122 -0.006562270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001754364 -0.009281421 -0.009306297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006013436 -0.011300177 -0.006143990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010099792 0.001387966 0.002208366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009664596 -0.004412293 -0.000601553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009376598 0.002011219 -0.001304136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007968821 -0.002925864 -0.001125094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622794 0.005442370 0.000547473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006742448 0.001641256 -0.000630609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001144264 -0.006152253 -0.000410213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002060578 0.007883625 0.011841234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001671981 -0.006235178 0.007473910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312794 0.001375962 -0.003609051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005781564 -0.005377444 -0.011868017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005590899 0.003553611 -0.006766713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003779341 0.003918126 0.002740803</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.163721691</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029944349</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75312886555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75334660889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217743344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75333824279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008366099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75334801626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009773468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337014000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022123739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75336943042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000709578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337027372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000843295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337061587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337074647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337077301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337077479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337077500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75337077505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1199.75337078</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.194788240005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.899851760133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.961766264333e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-88.282727 -18.761052 -18.760900 -14.046494 -14.025489 -9.959018 -9.954684 -9.941759 -9.941641 -9.940120 -9.932869 -9.932403 -9.931802 -9.928295 -9.922309 -9.921887 -9.913052 -9.908601 -9.905045 -7.874696 -5.894448 -5.893028 -5.891528 -0.964486 -0.885034 -0.871485 -0.868681 -0.808938 -0.758829 -0.724771 -0.689903 -0.680426 -0.659739 -0.640516 -0.605809 -0.584850 -0.569600 -0.568939 -0.555756 -0.523176 -0.486938 -0.478061 -0.463962 -0.460266 -0.441773 -0.430105 -0.427573 -0.421506 -0.409029 -0.399084 -0.398149 -0.385507 -0.372078 -0.368181 -0.361145 -0.356803 -0.351932 -0.348767 -0.343916 -0.339756 -0.319310 -0.318497 -0.313542 -0.305661 -0.275806 -0.266908 -0.243075 -0.236867 -0.234664 -0.232730 -0.223209 -0.220689 -0.174500 -0.099738 -0.087257 -0.055687 -0.041107 -0.025672 0.001948 0.022038 0.036862 0.058869 0.063990 0.068649 0.081528 0.090141 0.100734 0.101420 0.107577 0.118143 0.125743 0.134286 0.136036 0.142403 0.148526 0.152428 0.158822 0.168128 0.172950 0.175557 0.189402 0.197045 0.209702 0.211074 0.217455 0.221166 0.228035 0.230015 0.245924 0.249875 0.261541 0.262205 0.268885 0.274907 0.275440 0.282184 0.290971 0.294743 0.308045 0.319803 0.326615 0.329272 0.335233 0.340746 0.348578 0.355226 0.358270 0.365049 0.370034 0.374264 0.380855 0.382251 0.388598 0.392966 0.402307 0.411190 0.413902 0.415437 0.428192 0.429458 0.441587 0.463507 0.470729 0.484769 0.501929 0.512500 0.532195 0.544531 0.554433 0.556695 0.575401 0.581012 0.585362 0.602072 0.608975 0.626164 0.632160 0.642167 0.655229 0.686197 0.707803 0.720976 0.735081 0.746546 0.761099 0.779012 0.785133 0.789479 0.824075 0.835311 0.849779 0.856639 0.882035 0.896084 0.905609 0.909176 0.927014 0.967159 0.976302 0.981354 0.992639 1.014511 1.024369 1.028688 1.035274 1.045645 1.072409 1.095125 1.104600 1.108446 1.116599 1.132107 1.143779 1.191689 1.207771 1.210699 1.220124 1.244261 1.276617 1.311850 1.346170 1.367330 1.387053 1.460069 1.476568 1.540839 1.579889 5.108225 5.133006 5.234773 7.439516 22.259417 22.439293 22.478103 22.536220 22.565940 22.568821 22.576363 22.594577 22.614675 22.656036 22.701227 22.711075 22.766889 22.786178 31.443843 31.553991 41.406126 41.449100 191.693421</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">121.097850 29.119271 29.119326 22.047745 22.048255 15.952255 15.955856 15.957885 15.955785 15.953579 15.957503 15.953420 15.957568 15.953956 15.954529 15.954496 15.955167 15.954160 15.953825 18.405974 17.469097 17.473059 17.475718 2.536216 1.827920 1.785233 2.868177 1.545098 1.549013 1.747827 1.620868 1.809314 1.495004 2.154173 1.562545 1.652535 1.386145 1.549073 1.733577 1.685336 1.357285 1.395178 1.500486 1.227657 1.293317 1.626548 1.218738 1.254714 1.506750 1.478672 2.208488 1.394393 1.303198 1.152043 1.147308 1.225741 1.450239 1.082213 1.229540 1.625920 1.485441 1.613302 1.456075 1.117125 1.199179 1.782015 2.188377 1.652921 1.694894 1.991101 1.996342 1.840566 1.564022 3.046611 1.506307 1.456689 3.087946 1.748011 2.711961 2.187201 1.696529 1.838953 1.669834 1.316668 1.265206 1.259422 1.396856 1.222855 1.409869 1.196340 1.264048 1.806127 1.232654 1.168796 1.199232 1.180155 1.265439 1.399346 1.388762 1.476723 1.428987 1.362042 1.136815 1.073651 1.653912 1.157357 1.166418 1.311599 1.288757 1.422895 1.686773 1.762123 1.354476 1.465802 1.829982 1.466466 1.343282 1.401448 1.471457 1.923060 1.870466 1.882174 1.696520 1.885775 1.884706 1.950861 1.812414 1.962488 1.798238 1.582902 1.692742 2.146501 1.729149 1.803619 2.390339 2.229020 2.197523 1.975550 1.811856 1.795398 1.774589 1.887480 2.025704 2.028827 1.989072 2.144899 1.913900 2.340586 2.432295 2.020334 2.365416 2.007181 2.185206 2.881862 2.240434 2.559025 2.858504 2.671172 2.687363 2.420736 2.571992 2.421665 2.288083 2.568124 2.416422 2.510391 2.674206 2.198332 2.472655 2.539973 2.799256 2.661000 2.713592 2.688548 2.887050 2.871122 3.104982 2.953208 2.939127 2.986400 2.971807 3.011246 2.647054 2.848385 2.857308 2.792315 2.696984 2.694699 2.635940 2.627050 2.719869 2.741813 2.888147 3.022395 2.797249 2.835407 3.079764 2.751232 2.793681 4.123698 2.900192 2.897531 4.536282 3.035685 2.976596 4.207653 4.670301 13.872560 13.864615 13.791755 29.796824 57.410854 57.410416 57.406109 57.389462 57.400015 57.402999 57.379202 57.405062 57.408287 57.403892 57.401643 57.400560 57.391900 57.377383 80.073732 80.069731 105.857973 105.854310 495.451170</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.194788240005D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8559.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T03:34:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.009788 -0.531544 -0.570190 -0.323526 -0.267051 -0.439491 -0.419320 -0.275207 0.344800 0.304116 -0.229121 0.368953 -0.381531 -0.403834 -0.265300 -0.405580 -0.253213 -0.651922 -0.655813 0.259591 0.305045 0.284452 0.267805 0.307480 0.281194 0.266699 0.242106 0.259686 0.237683 0.220838 0.231627 0.214568 0.222384 0.228916 0.214910</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.810410 -0.526412 -0.525350 -0.283263 -0.196267 -0.413582 -0.412756 -0.217594 0.424678 0.194122 -0.267638 0.314252 -0.390050 -0.359821 -0.273324 -0.372339 -0.254064 -0.652905 -0.661708 0.252315 0.292806 0.292420 0.252361 0.310382 0.278216 0.272749 0.238785 0.243180 0.229319 0.248668 0.207278 0.230003 0.221346 0.265253 0.228530</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.51434049e+00 1.42245692e+00 -1.14597333e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.6615 -2.3190 -3.3879</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.5341 -4.4246 -18.1095 9.6615 -2.3190 -3.3879</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.7031 1.6877 48.5263 -39.5999 36.2635 1.1563 -18.6850 8.3499 21.1322 2.9554</array>
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               </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">-1199.7533708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.564E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.365E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.7535636,-3.289598,-13.4639657,7.1830525,-1.7241085,-2.5188087</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5143405 1.4224569 -0.1145973</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="2.54429056"
                        y3="-0.55026451"
                        z3="-0.34725372">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000037337 0.000210759 0.000317314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001069 0.000049432 -0.000089087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032829 -0.000144341 -0.000230020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000050483 -0.000059508 0.000019659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014199 0.000052950 0.000036521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019866 -0.000054731 0.000016215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010561 0.000028213 0.000021025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000192472 -0.000054855 -0.000038752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000049176 0.000000728 0.000000213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024138 -0.000021779 -0.000001343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000053177 0.000014269 0.000014358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003823 -0.000030509 -0.000020663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003762 0.000011870 0.000003692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002664 0.000023534 0.000000749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004194 -0.000008801 0.000000565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003382 0.000002248 -0.000002897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007794 -0.000009991 -0.000005629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009070 0.000005668 0.000006176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000638 -0.000013080 -0.000021577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001140 0.000017670 0.000013609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018420 0.000017367 -0.000009039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010796 -0.000012529 -0.000006696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007060 -0.000007172 -0.000002317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006171 -0.000006021 0.000003442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003053 -0.000007513 -0.000006817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006930 -0.000009109 0.000005977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004442 -0.000000304 0.000008341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008453 0.000007013 -0.000009236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001069 -0.000001138 -0.000006656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002608 -0.000005667 -0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001844 -0.000005963 -0.000017157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001987 0.000003089 0.000002094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005119 0.000000312 -0.000011456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002457 0.000013142 0.000005382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003827 -0.000005253 0.000007192</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.90427702"
                        y3="-1.35072592"
                        z3="1.03204598"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.53648197"
                        y3="-1.41330971"
                        z3="-1.73427903"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.84588605"
                        y3="0.94517026"
                        z3="-0.55356775"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.98915997"
                        y3="0.49332849"
                        z3="0.19188716"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.97489031"
                        y3="0.46101612"
                        z3="-1.46532627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.18295984"
                        y3="0.48819674"
                        z3="0.03273296"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.93381662"
                        y3="0.41899263"
                        z3="-0.15806944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.27789296"
                        y3="-0.33259429"
                        z3="0.00631468"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50401391"
                        y3="0.4463964"
                        z3="0.09451312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00930701"
                        y3="1.80723794"
                        z3="-0.17367524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.77825561"
                        y3="-0.24987911"
                        z3="0.20318593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3258007"
                        y3="-1.75828776"
                        z3="0.1280498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4179205"
                        y3="1.87550346"
                        z3="0.1392507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.19852733"
                        y3="2.54434612"
                        z3="0.01025403"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77106259"
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                        x3="-1.55390294"
                        y3="-2.38595727"
                        z3="0.34072999"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.18366257"
                        y3="-0.11154574"
                        z3="0.80140842"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.31015793"
                        y3="1.33472249"
                        z3="-0.98516527"/>
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                        id="a20"
                        x3="5.37971692"
                        y3="1.25234552"
                        z3="-2.10374317"/>
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                        id="a21"
                        x3="4.82975331"
                        y3="-0.51032165"
                        z3="-1.95635592"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.18321998"
                        y3="-0.46380306"
                        z3="0.57954557"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.74188269"
                        y3="1.3003401"
                        z3="0.50791136"/>
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                        id="a24"
                        x3="1.97281498"
                        y3="2.30722167"
                        z3="-0.30005638"/>
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                        id="a25"
                        x3="0.59203374"
                        y3="-2.34995724"
                        z3="0.07520675"/>
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                        id="a26"
                        x3="-2.33256063"
                        y3="2.4458031"
                        z3="0.32406357"/>
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                        id="a27"
                        x3="-0.15573684"
                        y3="3.63669666"
                        z3="0.06185455"/>
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                        id="a28"
                        x3="-3.71480667"
                        y3="-2.19110759"
                        z3="0.47672972"/>
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                        id="a29"
                        x3="-1.59167119"
                        y3="-3.47478681"
                        z3="0.45481203"/>
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                        id="a30"
                        x3="-4.92533882"
                        y3="-0.57050187"
                        z3="1.77010777"/>
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                        id="a31"
                        x3="-5.66402174"
                        y3="-0.88497429"
                        z3="0.15754232"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.93076483"
                        y3="0.68188008"
                        z3="0.98404141"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95331572"
                        y3="0.78103609"
                        z3="-1.70532815"/>
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                        id="a34"
                        x3="-3.39325143"
                        y3="1.6297279"
                        z3="-1.51564748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.84980613"
                        y3="2.2496447"
                        z3="-0.67535587"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22699999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,15,14,13,16,11,6,7,10,9,12,8,5,4,2,3,1/E:(1,2)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4s6;s1;s8;s9;s8;s5s10;s9;s10;s11s14;s12;s13s16;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104008</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16N2O2S)]</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="2.54429"
                        y3="-0.55027"
                        z3="-0.34725"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.90428"
                        y3="-1.35073"
                        z3="1.03205"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.53648"
                        y3="-1.41331"
                        z3="-1.73428"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.84589"
                        y3="0.94517"
                        z3="-0.55357"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.98916"
                        y3="0.49333"
                        z3="0.19189"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.97489"
                        y3="0.46102"
                        z3="-1.46533"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.18296"
                        y3="0.4882"
                        z3="0.03273"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.93382"
                        y3="0.41899"
                        z3="-0.15807"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.27789"
                        y3="-0.33259"
                        z3="0.00632"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50401"
                        y3="0.4464"
                        z3="0.09451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00931"
                        y3="1.80724"
                        z3="-0.17368"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.77826"
                        y3="-0.24988"
                        z3="0.20319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3258"
                        y3="-1.75829"
                        z3="0.12805"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.41792"
                        y3="1.8755"
                        z3="0.13925"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.19853"
                        y3="2.54435"
                        z3="0.01025"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77106"
                        y3="-1.64879"
                        z3="0.36844"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.5539"
                        y3="-2.38596"
                        z3="0.34073"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.18366"
                        y3="-0.11155"
                        z3="0.80141"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.31016"
                        y3="1.33472"
                        z3="-0.98517"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.37972"
                        y3="1.25235"
                        z3="-2.10374"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.82975"
                        y3="-0.51032"
                        z3="-1.95636"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.18322"
                        y3="-0.4638"
                        z3="0.57955"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.74188"
                        y3="1.30034"
                        z3="0.50791"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97282"
                        y3="2.30722"
                        z3="-0.30006"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59203"
                        y3="-2.34996"
                        z3="0.07521"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.33256"
                        y3="2.4458"
                        z3="0.32406"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.15574"
                        y3="3.6367"
                        z3="0.06186"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.71481"
                        y3="-2.19111"
                        z3="0.47673"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.59167"
                        y3="-3.47479"
                        z3="0.45481"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.92534"
                        y3="-0.5705"
                        z3="1.77011"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.66402"
                        y3="-0.88497"
                        z3="0.15754"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.93077"
                        y3="0.68188"
                        z3="0.98404"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95332"
                        y3="0.78104"
                        z3="-1.70533"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.39325"
                        y3="1.62973"
                        z3="-1.51565"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.84981"
                        y3="2.24965"
                        z3="-0.67536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22699999999986</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/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,15,14,13,16,11,6,7,10,9,12,8,5,4,2,3,1/E:(1,2)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4s6;s1;s8;s9;s8;s5s10;s9;s10;s11s14;s12;s13s16;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-4771.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=000104008-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104008</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000316 0.000068 0.086254 0.029158</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">-1.083517e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1543.5438731455</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="2.544291"
                                 y3="-0.550265"
                                 z3="-0.347254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.904277"
                                 y3="-1.350726"
                                 z3="1.032046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.536482"
                                 y3="-1.41331"
                                 z3="-1.734279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.845886"
                                 y3="0.94517"
                                 z3="-0.553568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.98916"
                                 y3="0.493328"
                                 z3="0.191887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.97489"
                                 y3="0.461016"
                                 z3="-1.465326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.18296"
                                 y3="0.488197"
                                 z3="0.032733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.933817"
                                 y3="0.418993"
                                 z3="-0.158069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.277893"
                                 y3="-0.332594"
                                 z3="0.006315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.504014"
                                 y3="0.446396"
                                 z3="0.094513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.009307"
                                 y3="1.807238"
                                 z3="-0.173675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.778256"
                                 y3="-0.249879"
                                 z3="0.203186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.325801"
                                 y3="-1.758288"
                                 z3="0.12805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.41792"
                                 y3="1.875503"
                                 z3="0.139251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.198527"
                                 y3="2.544346"
                                 z3="0.010254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.771063"
                                 y3="-1.64879"
                                 z3="0.368436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.553903"
                                 y3="-2.385957"
                                 z3="0.34073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.183663"
                                 y3="-0.111546"
                                 z3="0.801408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.310158"
                                 y3="1.334722"
                                 z3="-0.985165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.379717"
                                 y3="1.252346"
                                 z3="-2.103743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.829753"
                                 y3="-0.510322"
                                 z3="-1.956356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.18322"
                                 y3="-0.463803"
                                 z3="0.579546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.741883"
                                 y3="1.30034"
                                 z3="0.507911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.972815"
                                 y3="2.307222"
                                 z3="-0.300056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.592034"
                                 y3="-2.349957"
                                 z3="0.075207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.332561"
                                 y3="2.445803"
                                 z3="0.324064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.155737"
                                 y3="3.636697"
                                 z3="0.061855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.714807"
                                 y3="-2.191108"
                                 z3="0.47673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.591671"
                                 y3="-3.474787"
                                 z3="0.454812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.925339"
                                 y3="-0.570502"
                                 z3="1.770108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.664022"
                                 y3="-0.884974"
                                 z3="0.157542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.930765"
                                 y3="0.68188"
                                 z3="0.984041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.953316"
                                 y3="0.781036"
                                 z3="-1.705328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.393251"
                                 y3="1.629728"
                                 z3="-1.515647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.849806"
                                 y3="2.249645"
                                 z3="-0.675356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,15,14,13,16,11,6,7,10,9,12,8,5,4,2,3,1/E:(1,2)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4s6;s1;s8;s9;s8;s5s10;s9;s10;s11s14;s12;s13s16;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.634869 0.000000 1.633630 2.791370 0.000000 1.993249 2.944815 2.944664 0.000000 6.638203 7.185115 7.066073 7.883388 0.000000 2.860172 3.715739 3.087275 1.529823 9.116007 0.000000 2.861008 3.093972 3.707008 1.529817 9.173502 1.512684 0.000000 1.889148 2.903617 2.900053 2.985536 4.935960 4.247465 4.253988 0.000000 2.852563 3.494985 3.481138 4.353355 3.806585 5.512465 5.522256 1.435321 0.000000 4.192525 4.851973 4.809220 5.412043 2.487496 6.664046 6.687390 2.451034 1.455327 0.000000 2.818533 3.875230 3.890974 2.988923 5.181184 4.382525 4.381992 1.390384 2.503630 2.870644 0.000000 5.359358 5.847226 5.775273 6.773483 1.420835 7.962448 7.997173 3.789113 2.509465 1.456125 4.326591 0.000000 3.150026 3.378864 3.432192 5.017595 4.300471 5.963345 5.949977 2.531611 1.431684 2.499988 3.819231 2.880187 0.000000 4.671205 5.466903 5.473911 5.390099 2.919667 6.741176 6.745931 2.782173 2.488579 1.432397 2.448267 2.524252 3.794376 0.000000 4.150600 5.083605 5.117295 4.385491 4.313764 5.769042 5.760960 2.414055 2.878037 2.472406 1.426892 3.807876 4.306127 1.396750 0.000000 5.474665 5.721775 5.713746 7.166780 2.470546 8.234911 8.242930 4.275403 2.842429 2.463788 5.150652 1.408656 2.459488 3.782084 4.932406 0.000000 4.542938 4.628714 4.688598 6.407332 3.773978 7.347941 7.330822 3.782234 2.440560 2.843472 4.941411 2.465925 1.395506 4.268387 5.123880 1.423257 0.000000 7.825163 8.185569 8.229516 9.191592 1.471131 10.424112 10.412369 6.214952 4.974697 3.788247 6.556325 2.482537 5.173393 4.309018 5.703619 2.893307 4.308170 0.000000 7.137477 7.957942 7.415479 8.176740 1.482037 9.338417 9.584989 5.387200 4.474610 3.135167 5.401712 2.503969 5.165371 3.149888 4.399950 3.619723 4.816471 2.458972 0.000000 3.791345 4.768329 3.914870 2.202280 9.675840 1.094379 2.277535 4.924038 6.242830 7.271014 4.809735 8.609943 6.826255 7.185208 6.103692 8.997971 8.202913 11.040159 9.754572 0.000000 2.795379 3.652983 2.474631 2.248169 9.132113 1.098031 2.253502 4.390419 5.474643 6.725918 4.810909 7.912854 5.699290 7.008363 6.203398 8.029519 7.038869 10.393882 9.374720 1.852345 0.000000 2.798282 2.486960 3.641507 2.248914 9.230327 2.253928 1.097865 4.402366 5.492683 6.766300 4.811083 7.973237 5.677046 7.017212 6.191628 8.044836 7.010031 10.375238 9.788117 3.191210 2.560840 0.000000 3.792182 3.918530 4.760873 2.201747 9.769562 2.277369 1.094425 4.933336 6.257458 7.307745 4.808199 8.665380 6.805607 7.192322 6.089637 9.010387 8.175893 11.020305 10.162381 2.637083 3.191095 1.851874 0.000000 2.914454 4.002837 4.027043 2.329774 6.251189 3.711979 3.704677 2.159881 3.482553 3.963168 1.092842 5.418920 4.689913 3.446223 2.206184 6.212994 5.905445 7.634058 6.394598 3.996628 4.340965 4.331164 3.984030 0.000000 2.688619 2.694526 2.816456 4.673411 5.393072 5.429939 5.397548 2.799700 2.198016 3.494765 4.185490 3.973105 1.093291 4.679586 4.958166 3.447904 2.162601 6.236708 6.223563 6.375447 5.046758 4.989080 6.327151 4.872032 0.000000 5.762879 6.506869 6.545006 6.418360 2.563971 7.780754 7.771753 3.874227 3.470175 2.176422 3.438545 2.734951 4.662605 1.093602 2.159233 4.118245 4.894128 3.859621 2.619059 8.172993 8.076988 8.063377 8.157361 4.352585 5.622677 0.000000 4.998817 5.931218 5.998059 4.861692 4.959114 6.224192 6.198031 3.404279 3.971559 3.463660 2.181679 4.690741 5.398071 2.168156 1.094406 5.905108 6.189103 6.314769 4.863595 6.404389 6.791616 6.751782 6.359202 2.535590 6.033189 2.495104 0.000000 6.522854 6.695289 6.676237 8.249960 2.713411 9.290650 9.303014 5.368920 3.935447 3.462676 6.223106 2.172631 3.434279 4.682618 5.916616 1.093841 2.173929 2.566619 3.863037 10.061142 9.041817 9.064714 10.080683 7.292970 4.328433 4.840956 6.841229 0.000000 5.128579 5.005835 5.107196 7.079539 4.643600 7.892857 7.859963 4.681371 3.435191 3.938677 5.921138 3.445480 2.157677 5.362403 6.194227 2.175475 1.095441 4.932943 5.709210 8.802968 7.472380 7.414899 8.751324 6.834253 2.485540 5.968199 7.265640 2.481133 0.000000 7.763955 7.902934 8.286726 9.199517 2.121072 10.466451 10.311015 6.247133 4.976577 3.942989 6.682212 2.677314 5.026225 4.576530 5.928079 2.787166 4.087246 1.102611 3.405856 11.159018 10.442795 10.178988 10.903340 7.755734 6.039913 4.232214 6.585420 2.400954 4.612832 0.000000 8.230629 8.625394 8.432461 9.710482 2.169345 10.845821 10.934267 6.732861 5.416491 4.368316 7.203543 2.955178 5.409265 5.064578 6.453957 2.999517 4.379450 1.115123 2.840031 11.473697 10.711127 10.863615 11.618650 8.289800 6.425822 4.713856 7.127122 2.367975 4.835240 1.801365 0.000000 8.667012 9.065967 9.136375 9.900327 2.105443 11.179512 11.156047 6.963908 5.825810 4.521376 7.125401 3.378790 6.172743 4.743857 6.105374 3.974256 5.383530 1.105007 2.632554 11.738264 11.218557 11.180200 11.698714 8.170509 7.250167 4.061289 6.552276 3.663590 6.032056 1.788084 1.791447 0.000000 7.735040 8.589493 7.804682 8.875779 2.147510 9.936261 10.288377 6.097821 5.101909 3.905009 6.241148 3.071823 5.587785 4.135137 5.353550 3.868692 5.076633 2.670859 1.113039 10.351446 9.871123 10.465163 10.934139 7.230168 6.612437 3.709210 5.856151 3.889591 5.837713 3.729087 2.598264 2.863205 0.000000 6.432100 7.418403 6.668554 7.334802 2.135927 8.449509 8.789310 4.693870 3.984035 2.749928 4.605965 2.620215 4.856917 2.588634 3.656660 3.832175 4.791144 3.406810 1.099617 8.800752 8.508339 9.073509 9.362369 5.543584 5.852453 2.274990 4.122855 4.321082 5.760597 4.240813 3.778848 3.685897 1.786074 0.000000 7.913268 8.718010 8.312389 8.793836 2.139503 10.017380 10.210802 6.088445 5.294811 3.877980 5.897170 3.363150 6.097180 3.547028 4.710765 4.539655 5.777907 2.804909 1.106474 10.376803 10.146538 10.468963 10.699775 6.833178 7.164727 2.715482 4.949917 4.726078 6.682952 3.733528 3.344025 2.525858 1.796766 1.792188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16N2O2S</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="-2.4245"
                                 y3="-0.522272"
                                 z3="0.065084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.678415"
                                 y3="-1.485693"
                                 z3="-1.231119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.549511"
                                 y3="-1.206468"
                                 z3="1.543257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.714134"
                                 y3="0.99469"
                                 z3="-0.028239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.147438"
                                 y3="0.408606"
                                 z3="-0.028938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.92477"
                                 y3="0.6340"
                                 z3="0.834674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.003549"
                                 y3="0.476183"
                                 z3="-0.667691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.787989"
                                 y3="0.406693"
                                 z3="-0.101449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.420781"
                                 y3="-0.366465"
                                 z3="-0.066115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.66263"
                                 y3="0.388462"
                                 z3="-0.142763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.841638"
                                 y3="1.786547"
                                 z3="-0.263593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.929844"
                                 y3="-0.323256"
                                 z3="-0.053737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.455408"
                                 y3="-1.796495"
                                 z3="-0.00667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.604248"
                                 y3="1.801431"
                                 z3="-0.370516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.389485"
                                 y3="2.488137"
                                 z3="-0.431307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.91374"
                                 y3="-1.731796"
                                 z3="-0.045395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.686679"
                                 y3="-2.452786"
                                 z3="-0.032922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.379535"
                                 y3="-0.274142"
                                 z3="-0.453223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.380476"
                                 y3="1.387758"
                                 z3="1.058899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.369585"
                                 y3="1.50079"
                                 z3="1.33315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.838171"
                                 y3="-0.269682"
                                 z3="1.452358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.972763"
                                 y3="-0.536322"
                                 z3="-1.091004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.506343"
                                 y3="1.226259"
                                 z3="-1.286035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.804048"
                                 y3="2.303903"
                                 z3="-0.283942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.473214"
                                 y3="-2.371721"
                                 z3="0.038729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.540617"
                                 y3="2.339088"
                                 z3="-0.544023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.369278"
                                 y3="3.565859"
                                 z3="-0.620599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.854217"
                                 y3="-2.288798"
                                 z3="-0.003668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.716104"
                                 y3="-3.547555"
                                 z3="-0.00829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.197429"
                                 y3="-0.848316"
                                 z3="-1.376756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.790282"
                                 y3="-0.964407"
                                 z3="0.320289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.152493"
                                 y3="0.486148"
                                 z3="-0.666614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.950505"
                                 y3="0.924065"
                                 z3="1.894908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.426568"
                                 y3="1.751626"
                                 z3="1.467334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.959641"
                                 y3="2.25401"
                                 z3="0.686799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,15,14,13,16,11,6,7,10,9,12,8,5,4,2,3,1/E:(1,2)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4s6;s1;s8;s9;s8;s5s10;s9;s10;s11s14;s12;s13s16;s5;s5;s6;s6;s7;s7;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8478626 0.1841383 0.1623195</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= 11325 NPrTT= 57062 LenC2= 9886 LenP2D= 31374.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 230 RedAO= T EigKep= 2.91D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35.</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">-1199.13209159818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.24294952555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110857927366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1198.89668635520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.346263170351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1198.92443399688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027747641686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.71275283064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.788318833757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.68945471290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023298117739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.72703977488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037585061973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75242873359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025388958715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75327331772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000844584133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75349385733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220539602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75351986588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026008554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75352428025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004414370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339151075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000132769502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339179536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339135684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000438520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339194304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000586202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339203312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339203590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339203665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339203684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339203684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.75339203689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1199.75339204</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.194788244373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.899851697220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.961766187665e+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=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   402653184 MDV=    49609830</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49609830 LenY=    49556489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652600 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=359036405.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 7.47D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 3.64D+02 4.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.53D+00 2.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.78D-04 3.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.24D-07 2.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.40D-11 4.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 4.01D-15 1.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 512 with 108 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 213.51 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">311.190 -12.959 208.297 2.085 -3.045 121.053</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">530.754 -32.762 526.254 5.596 -13.889 272.643</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">PT2612.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T03:45:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-88.28273 -18.76105 -18.76090 -14.04649 -14.02549 -9.95902 -9.95467 -9.94176 -9.94164 -9.94012 -9.93287 -9.93241 -9.93180 -9.92830 -9.92232 -9.92190 -9.91306 -9.90860 -9.90504 -7.87470 -5.89445 -5.89303 -5.89153 -0.96449 -0.88503 -0.87149 -0.86868 -0.80894 -0.75883 -0.72477 -0.68990 -0.68043 -0.65974 -0.64052 -0.60581 -0.58485 -0.56960 -0.56894 -0.55576 -0.52318 -0.48694 -0.47806 -0.46396 -0.46027 -0.44177 -0.43011 -0.42757 -0.42151 -0.40903 -0.39908 -0.39815 -0.38551 -0.37208 -0.36818 -0.36115 -0.35680 -0.35193 -0.34876 -0.34391 -0.33976 -0.31931 -0.31850 -0.31354 -0.30566 -0.27581 -0.26691 -0.24309 -0.23687 -0.23466 -0.23273 -0.22321 -0.22069 -0.17450</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.09974 -0.08726 -0.05569 -0.04111 -0.02567 0.00191 0.02204 0.03686 0.05886 0.06399 0.06866 0.08153 0.09014 0.10073 0.10142 0.10758 0.11814 0.12574 0.13429 0.13604 0.14241 0.14853 0.15242 0.15882 0.16814 0.17295 0.17557 0.18940 0.19708 0.20971 0.21105 0.21745 0.22119 0.22803 0.23001 0.24595 0.24986 0.26155 0.26221 0.26886 0.27488 0.27541 0.28218 0.29099 0.29473 0.30805 0.31980 0.32661 0.32928 0.33523 0.34074 0.34858 0.35521 0.35828 0.36504 0.37002 0.37428 0.38086 0.38224 0.38860 0.39295 0.40231 0.41118 0.41389 0.41542 0.42821 0.42946 0.44159 0.46347 0.47074 0.48475 0.50191 0.51249 0.53223 0.54452 0.55443 0.55670 0.57540 0.58098 0.58536 0.60206 0.60897 0.62616 0.63215 0.64215 0.65523 0.68618 0.70781 0.72098 0.73508 0.74655 0.76114 0.77901 0.78514 0.78951 0.82409 0.83533 0.84980 0.85665 0.88201 0.89605 0.90561 0.90916 0.92702 0.96720 0.97628 0.98136 0.99270 1.01452 1.02440 1.02869 1.03527 1.04565 1.07241 1.09513 1.10462 1.10845 1.11662 1.13212 1.14378 1.19165 1.20777 1.21072 1.22012 1.24425 1.27661 1.31186 1.34618 1.36732 1.38704 1.46006 1.47657 1.54085 1.57980 5.10826 5.13299 5.23478 7.43953 22.25942 22.43930 22.47810 22.53622 22.56594 22.56882 22.57637 22.59458 22.61468 22.65604 22.70123 22.71107 22.76689 22.78618 31.44385 31.55399 41.40612 41.44910 191.69342</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.810167 -0.526346 -0.525279 -0.283145 -0.196322 -0.413634 -0.412798 -0.217465 0.424777 0.194179 -0.267597 0.314521 -0.390051 -0.359753 -0.273331 -0.372750 -0.254184 -0.652927 -0.661758 0.252341 0.292810 0.292438 0.252356 0.310332 0.278150 0.272732 0.238796 0.243269 0.229354 0.248678 0.207272 0.230009 0.221347 0.265266 0.228546</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.810167 -0.526346 -0.525279 -0.283145 -0.196322 0.131517 0.131995 -0.217465 0.424777 0.194179 0.042735 0.314521 -0.111901 -0.087021 -0.034535 -0.129481 -0.024829 0.033031 0.053401</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.52229491e+00 1.41697058e+00 6.97910297e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.11190395e+02 -1.29585891e+01 2.08296876e+02 2.08491314e+00 -3.04516904e+00 1.21053498e+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">-10.6758 -4.2414 -0.0010 0.0003 0.0016 3.4100 16.1043 33.4400 48.9116</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">15.8257 33.4039 48.8905 78.0240 86.1587 114.6786 139.9760 153.5678 167.6525 178.0087 188.2249 217.5134 229.7271 245.8109 264.8520 285.1412 310.9112 319.1767 340.4803 356.4399 367.5596 426.6789 460.9150 469.4372 488.0522 504.4339 521.6026 534.0512 577.1652 582.0447 661.8482 726.0153 731.1282 749.1374 757.4601 780.3675 793.5007 809.7788 812.4681 825.3412 834.1935 878.9516 919.8918 927.1712 944.0471 970.7231 972.2382 990.4212 1036.3384 1053.8349 1062.6850 1079.1951 1090.3983 1096.4624 1101.6561 1102.1412 1130.0554 1158.5029 1159.4156 1179.3011 1194.7863 1203.3689 1208.3136 1214.7831 1259.6084 1334.0281 1363.2710 1387.2114 1401.5321 1425.8559 1429.1302 1441.1470 1460.1104 1460.9805 1469.6563 1471.3480 1477.0017 1481.7101 1498.9645 1507.0280 1578.7000 1585.6583 1616.1378 2903.1124 2923.9491 3019.8915 3030.6496 3071.5954 3077.2714 3093.8502 3117.0790 3138.2607 3146.4028 3161.9536 3167.0164 3173.2004 3177.0226 3177.0607 3194.4312</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.1523 4.0382 4.3048 2.4944 4.7259 3.7192 2.3967 5.6060 3.8159 4.0874 3.9737 2.0591 5.7002 2.8873 1.5246 3.4040 3.3054 5.4468 3.0046 3.0880 4.4606 7.8006 6.0522 3.4047 4.4921 5.8975 6.6173 5.5323 3.8857 4.1940 4.7852 6.9545 1.6550 1.9080 8.3773 5.0781 1.5177 15.0570 2.1719 4.6182 1.7442 1.4706 12.4839 4.2042 1.3505 1.0906 1.3177 1.3292 3.4970 1.4813 2.1133 1.2793 1.3561 1.3645 1.7319 1.3259 1.4239 1.5389 1.3768 1.4519 1.7077 2.0188 3.3174 1.8430 1.8626 2.0126 3.5101 4.5798 2.6306 2.3759 1.2794 1.4904 1.0728 1.5146 1.0880 1.1484 1.0710 1.0673 1.6371 1.9766 6.7955 5.2194 6.8730 1.0525 1.0491 1.0883 1.0795 1.0496 1.0626 1.1003 1.0962 1.0869 1.0869 1.0913 1.0926 1.0984 1.0988 1.1156 1.1153</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0008 0.0027 0.0061 0.0089 0.0207 0.0288 0.0277 0.0779 0.0632 0.0763 0.0829 0.0574 0.1772 0.1028 0.0630 0.1631 0.1883 0.3269 0.2052 0.2312 0.3551 0.8367 0.7575 0.4421 0.6304 0.8842 1.0607 0.9297 0.7626 0.8371 1.2350 2.1598 0.5212 0.6309 2.8319 1.8220 0.5630 5.8173 0.8447 1.8535 0.7151 0.6694 6.2241 2.1294 0.7091 0.6055 0.7338 0.7682 2.2128 0.9693 1.4061 0.8778 0.9500 0.9665 1.2384 0.9489 1.0714 1.2169 1.0905 1.1897 1.4363 1.7225 2.8537 1.6024 1.7412 2.1103 3.8435 5.1926 3.0445 2.8460 1.5396 1.8238 1.3475 1.9047 1.3845 1.4648 1.3765 1.3805 2.1672 2.6449 9.9787 7.7319 10.5768 5.2261 5.2847 5.8479 5.8416 5.8343 5.9284 6.2055 6.2751 6.3067 6.3395 6.4287 6.4566 6.5163 6.5345 6.6344 6.7052</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">3.8364 0.2658 0.9548 6.3830 1.8353 1.7801 3.5128 6.7112 3.9145 0.7659 0.4855 3.4331 26.2863 6.8573 2.8406 1.3977 1.0080 16.5819 0.7452 3.5224 5.4249 20.6995 48.2611 17.9463 5.3993 18.3005 87.2154 1.6818 9.3709 2.0924 4.9559 1.3661 2.0531 27.6544 0.1627 2.8377 99.2972 47.8880 13.9766 4.2660 52.5352 10.6424 72.2614 33.6743 1.0520 0.5335 1.6244 2.6178 42.1755 14.2626 24.9847 20.8740 5.6915 9.8647 0.6457 7.1266 41.5553 8.9762 0.4352 13.1138 6.2407 11.5934 13.8562 19.0898 17.1818 13.7956 66.1379 60.8392 27.6475 22.4467 5.5624 30.2601 15.2375 21.3100 35.4961 3.5822 24.3666 13.8094 4.8678 48.8541 79.5566 37.1051 15.8804 113.9263 155.1377 40.5480 37.5573 2.2397 26.2643 21.2292 18.3663 11.6786 3.3848 14.6799 6.1938 9.5310 16.3698 5.4326 2.7528</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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            </molecule>
         </module>
      </module>
   </module>
</module>
