<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266853</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.2696"
                        y3="1.06834"
                        z3="-0.89557"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.35371"
                        y3="2.83771"
                        z3="1.33685"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.05751"
                        y3="2.50105"
                        z3="-0.81165"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.03777"
                        y3="0.36243"
                        z3="-2.11869"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.68655"
                        y3="0.38343"
                        z3="0.38639"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51709"
                        y3="1.29134"
                        z3="1.20761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62727"
                        y3="2.01028"
                        z3="0.41116"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22331"
                        y3="-0.94002"
                        z3="0.20541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.55426"
                        y3="-1.19879"
                        z3="-0.18838"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87631"
                        y3="0.68334"
                        z3="-0.40784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.58698"
                        y3="1.12983"
                        z3="-0.32718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5403"
                        y3="-0.18348"
                        z3="-0.57411"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.33675"
                        y3="-2.00199"
                        z3="0.48478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.96677"
                        y3="-2.54785"
                        z3="-0.26671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5175"
                        y3="-0.44025"
                        z3="-0.94303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54838"
                        y3="1.49936"
                        z3="0.50874"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.77081"
                        y3="-3.32002"
                        z3="0.38625"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0943"
                        y3="-3.59431"
                        z3="0.01735"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.49439"
                        y3="0.05589"
                        z3="0.37353"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.81852"
                        y3="-0.75664"
                        z3="-0.55465"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.85033"
                        y3="1.18886"
                        z3="0.9013"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.89184"
                        y3="-0.2705"
                        z3="0.77981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.85065"
                        y3="2.06255"
                        z3="1.66301"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.95846"
                        y3="0.72138"
                        z3="2.05534"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.17668"
                        y3="2.77579"
                        z3="-0.28296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.43924"
                        y3="1.70952"
                        z3="-0.70935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.36603"
                        y3="-0.60811"
                        z3="-1.16913"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.68482"
                        y3="-1.78284"
                        z3="0.79578"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9923"
                        y3="-2.77434"
                        z3="-0.56219"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.99861"
                        y3="-1.06936"
                        z3="-1.6772"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.05738"
                        y3="2.39115"
                        z3="0.91388"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.08496"
                        y3="-4.13798"
                        z3="0.60191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.43699"
                        y3="-4.62501"
                        z3="-0.05196"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.92687"
                        y3="2.29589"
                        z3="1.91482"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.31301"
                        y3="-1.62973"
                        z3="-0.97641"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.36878"
                        y3="1.82864"
                        z3="1.61311"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.10611"
                        y3="-1.34726"
                        z3="0.73089"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.6153"
                        y3="0.23023"
                        z3="0.11611"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.1205"
                        y3="0.05509"
                        z3="1.80438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C17H17NO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2517999999998</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/C17H17NO3S/c1-13-6-10-16(11-7-13)22(20,21)18-12-15(19)9-8-14-4-2-3-5-17(14)18/h2-11,15,19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/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-21022.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=000266853.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 opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266853</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 14 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 5 10 7 34 6 8 7 23 24 11 25 9 13 12 14 15 16 12 26 27 17 28 18 29 20 30 21 31 18 32 33 20 21 22 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4508 1.4453 1.7398 1.7227 1.4385 0.9778 1.4794 1.4396 1.5439 1.1164 1.1128 1.4971 1.1273 1.4119 1.4113 1.4669 1.4129 1.4 1.3992 1.3371 1.0993 1.1028 1.3912 1.0901 1.3917 1.091 1.3941 1.0973 1.3948 1.0957 1.4011 1.089 1.0884 1.4066 1.406 1.4915 1.0884 1.0885 1.099 1.1021 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 3 3 4 4 5 7 1 1 6 5 5 5 7 7 23 2 2 2 6 6 11 5 5 9 8 8 12 1 1 15 7 7 12 9 9 11 8 8 17 9 9 18 10 10 20 10 10 21 13 13 18 14 14 17 20 20 21 15 15 19 16 16 19 19 19 19 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">4 5 10 5 10 10 34 6 8 8 7 23 24 23 24 24 6 11 25 11 25 25 9 13 13 12 14 14 15 16 16 12 26 26 11 27 27 17 28 28 18 29 29 20 30 30 21 31 31 18 32 32 17 33 33 21 22 22 19 35 35 19 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">120.0146 105.4152 109.9183 108.3266 109.1961 102.4733 110.9564 118.4236 118.3076 115.1297 113.7731 108.377 109.3434 108.5428 110.2599 106.2507 107.3985 109.3853 101.9747 116.1999 110.2686 110.6044 123.7135 115.6365 120.6278 125.459 117.7543 116.7459 119.887 120.2074 119.9007 130.264 110.9965 118.7377 130.897 112.2512 116.8514 120.1916 119.5961 120.203 121.5736 119.1873 119.2382 120.2021 119.9558 119.8399 120.1911 120.11 119.6961 119.9255 120.0719 120.0013 119.9151 120.1109 119.9731 119.5417 120.2352 120.2169 120.0751 119.8726 120.0509 120.0854 119.8539 120.0599 112.6421 110.5845 112.5838 106.8798 106.9286 106.871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">3 3 4 4 10 10 3 3 4 4 5 5 34 34 34 1 1 1 8 8 8 1 1 6 6 5 5 5 23 23 23 24 24 24 2 2 6 6 25 25 5 5 13 13 5 5 9 9 8 8 14 14 8 8 12 12 1 1 16 16 1 1 15 15 7 7 26 26 8 8 28 28 9 9 29 29 10 10 30 30 10 10 31 31 13 13 32 32 21 21 22 22 20 20 22 22 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">6 8 6 8 6 8 15 16 15 16 15 16 6 11 25 7 23 24 7 23 24 9 13 9 13 2 11 25 2 11 25 2 11 25 12 26 12 26 12 26 12 14 12 14 17 28 17 28 11 27 11 27 18 29 18 29 20 30 20 30 21 31 21 31 9 27 9 27 18 32 18 32 17 33 17 33 19 35 19 35 19 36 19 36 14 33 14 33 15 35 15 35 16 36 16 36 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">2.8049 149.9433 -126.8338 20.3046 117.8246 -95.037 -150.8485 28.3533 -17.2555 161.9463 97.4535 -83.3447 -73.8147 53.108 170.2366 63.4195 -57.4115 -172.8245 -84.7325 154.4365 39.0234 -99.551 82.1572 48.64 -129.6519 179.345 56.5354 -70.3207 -59.9168 177.2736 50.4174 56.0875 -66.7221 166.4218 -132.5649 47.9327 -10.8009 169.6967 115.8879 -63.6146 5.3437 -177.0617 -176.446 1.1486 177.7631 -1.1282 -0.5857 -179.477 -20.0403 159.7332 162.3433 -17.8831 -0.7378 179.5969 177.0683 -2.597 179.8917 0.4372 0.6874 -178.7671 -179.8664 -0.4739 -0.6647 178.7278 1.2132 -178.5519 -179.3166 0.9183 -0.4288 179.9774 178.4558 -1.138 -0.2493 -179.9121 179.4159 -0.2469 -0.2499 -179.8151 179.2052 -0.36 0.2049 179.8728 -179.1901 0.4777 0.8429 -179.4939 -179.563 0.1002 -0.2094 179.355 -179.3044 0.26 0.232 -179.4352 179.3272 -0.34 -29.2758 90.2441 -150.286 151.6353 -88.8448 30.6251</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14535 NPrTT= 73665 LenC2= 12803 LenP2D= 40408.</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= 262 RedAO= T EigKep= 6.03D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 14 out of a maximum of 223</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00199 0.00547 0.00682 0.00870 0.01018 0.01046 0.01310 0.01503 0.01559 0.01652 0.01748 0.01822 0.01884 0.01963 0.02026 0.02047 0.02065 0.02074 0.02087 0.02098 0.02113 0.02127 0.02133 0.02134 0.02144 0.02163 0.02169 0.02375 0.03937 0.04655 0.05275 0.05836 0.07150 0.07322 0.07750 0.08267 0.10309 0.10452 0.11010 0.11078 0.13207 0.14297 0.15855 0.15930 0.15978 0.15993 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16017 0.16033 0.16385 0.17685 0.18416 0.19318 0.21444 0.21554 0.21992 0.22003 0.22521 0.23024 0.23350 0.24064 0.24539 0.24963 0.24994 0.26759 0.27175 0.28249 0.31253 0.31937 0.32137 0.32504 0.33366 0.33391 0.33498 0.33757 0.33787 0.33857 0.33972 0.34075 0.34165 0.34708 0.34887 0.34942 0.34991 0.34998 0.35047 0.36226 0.38948 0.39502 0.40355 0.40889 0.41337 0.41825 0.43404 0.44864 0.44986 0.45547 0.45891 0.45945 0.46574 0.48071 0.51727 0.55747 0.57246 0.96827</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.53961184D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00150461 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">3.09252 3.08398 3.83747 3.55730 2.80866 1.87647 2.79356 2.68107 2.93164 2.08448 2.09710 2.84203 2.08889 2.72640 2.69660 2.77950 2.69961 2.65257 2.65296 2.58403 2.07761 2.07797 2.65301 2.06873 2.65575 2.07295 2.66934 2.06902 2.66786 2.06812 2.67826 2.06945 2.06950 2.68371 2.68562 2.86777 2.07115 2.07120 2.08546 2.09236 2.08591 2.12369 1.82882 1.87468 1.93839 1.86858 1.80389 1.88734 1.88729 1.95871 2.13724 2.08260 1.88176 1.83628 1.86190 1.91268 1.88068 1.88716 1.91368 1.79226 2.01065 1.89931 1.94724 2.19675 2.00335 2.08246 2.21447 2.04677 2.02131 2.06020 2.06712 2.15506 2.25693 1.97363 2.05262 2.30411 1.96781 2.01054 2.12703 2.05219 2.10307 2.14127 2.06043 2.08127 2.05369 2.09890 2.13045 2.05405 2.10615 2.12278 2.08189 2.09651 2.10444 2.08608 2.09517 2.10194 2.07140 2.10679 2.10462 2.11617 2.08028 2.08672 2.11595 2.08086 2.08636 1.94857 1.93195 1.94812 1.87241 1.88786 1.87146 0.33259 2.74216 -1.99095 0.41863 2.29397 -1.57964 -2.56923 0.53062 -0.26159 2.83825 1.78634 -1.39701 -1.26592 0.93915 3.01116 1.14445 -0.98060 -2.98410 -1.17408 2.98405 0.98056 -1.83013 1.34968 0.45924 -2.64413 -3.08294 1.05302 -1.14841 -0.94804 -3.09526 0.98650 1.08339 -1.06383 3.01792 -2.48901 0.64765 -0.35597 2.78069 1.82067 -1.32586 0.11995 -3.06182 -3.06145 0.03997 3.09417 -0.00224 -0.01190 -3.10831 -0.05786 3.04007 3.12340 -0.06185 -0.04077 3.12336 3.06512 -0.05393 3.10737 -0.01654 0.00979 -3.11412 -3.10917 0.01118 -0.01175 3.10859 -0.07414 3.11195 3.07257 -0.02452 -0.01796 -3.13143 3.07715 -0.03631 0.01187 -3.12953 3.13067 -0.01074 -0.00237 -3.13860 3.12121 -0.01503 0.00635 3.14117 -3.11379 0.02104 0.01816 -3.12362 3.13150 -0.01028 -0.00249 3.13373 -3.11481 0.02140 0.00044 -3.13437 3.11280 -0.02201 -0.49622 1.58842 -2.61162 2.67520 -1.52335 0.55979</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="213">0.00010 0.00006 -0.00001 -0.00022 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 -0.00007 0.00003 0.00000 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00006 0.00002 -0.00006 0.00002 -0.00001 0.00007 -0.00006 -0.00012 -0.00006 -0.00006 0.00002 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00001 0.00005 0.00002 -0.00003 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00050 0.00025 0.00049 0.00024 0.00050 0.00025 -0.00072 -0.00064 -0.00059 -0.00051 -0.00065 -0.00058 -0.00034 -0.00033 -0.00032 -0.00046 -0.00040 -0.00041 -0.00015 -0.00009 -0.00010 0.00068 0.00077 0.00039 0.00047 0.00010 0.00010 0.00012 0.00006 0.00006 0.00009 0.00005 0.00005 0.00008 -0.00025 -0.00009 -0.00028 -0.00012 -0.00031 -0.00015 -0.00037 0.00005 -0.00045 -0.00004 0.00001 -0.00001 0.00009 0.00007 0.00000 0.00015 -0.00041 -0.00026 -0.00012 -0.00004 0.00025 0.00033 0.00007 -0.00001 -0.00001 -0.00009 -0.00004 -0.00005 0.00004 0.00003 0.00033 0.00017 0.00016 0.00000 0.00003 0.00001 0.00005 0.00003 0.00024 0.00013 0.00016 0.00004 -0.00002 -0.00008 0.00007 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 -0.00019 -0.00007 -0.00017 -0.00006 0.00001 0.00007 -0.00007 -0.00001 0.00002 0.00000 0.00010 0.00008 0.00057 0.00058 0.00058 0.00049 0.00050 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="213">0.00003 -0.00005 -0.00025 -0.00063 0.00012 0.00003 0.00017 0.00020 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 -0.00013 -0.00005 -0.00001 0.00008 0.00007 0.00008 0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00019 0.00011 0.00011 -0.00006 -0.00001 -0.00026 -0.00024 0.00003 -0.00004 -0.00015 -0.00004 0.00010 0.00010 -0.00015 0.00005 0.00012 0.00011 -0.00003 -0.00011 0.00001 -0.00013 0.00012 0.00011 -0.00007 -0.00003 0.00013 0.00001 -0.00014 -0.00005 0.00012 -0.00006 0.00001 0.00002 -0.00002 -0.00003 -0.00008 0.00011 0.00000 -0.00003 0.00003 0.00007 -0.00001 -0.00006 0.00007 -0.00013 0.00006 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00006 0.00000 0.00049 -0.00012 0.00060 0.00000 0.00050 -0.00010 -0.00154 -0.00154 -0.00153 -0.00154 -0.00165 -0.00165 -0.00116 -0.00109 -0.00112 -0.00092 -0.00086 -0.00088 -0.00025 -0.00019 -0.00021 0.00135 0.00122 0.00075 0.00063 -0.00007 -0.00009 -0.00001 -0.00013 -0.00015 -0.00008 0.00002 -0.00001 0.00007 0.00003 0.00026 -0.00005 0.00018 -0.00009 0.00014 -0.00061 -0.00035 -0.00048 -0.00023 0.00026 0.00027 0.00014 0.00016 -0.00014 0.00005 -0.00038 -0.00020 0.00010 0.00010 0.00033 0.00033 -0.00002 0.00005 -0.00003 0.00004 0.00005 -0.00004 0.00005 -0.00004 0.00039 0.00020 0.00015 -0.00005 0.00008 0.00002 0.00007 0.00000 0.00013 0.00007 0.00013 0.00007 0.00000 -0.00003 -0.00007 -0.00010 -0.00005 -0.00003 0.00004 0.00006 -0.00022 -0.00016 -0.00015 -0.00009 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 0.00087 0.00086 0.00083 0.00087 0.00086 0.00083</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="213">3.09255 3.08393 3.83722 3.55667 2.80878 1.87650 2.79374 2.68127 2.93162 2.08444 2.09707 2.84201 2.08890 2.72628 2.69655 2.77949 2.69969 2.65264 2.65303 2.58408 2.07761 2.07797 2.65303 2.06874 2.65573 2.07296 2.66930 2.06902 2.66782 2.06813 2.67830 2.06945 2.06951 2.68373 2.68563 2.86779 2.07116 2.07122 2.08546 2.09236 2.08592 2.12366 1.82888 1.87463 1.93821 1.86869 1.80400 1.88727 1.88728 1.95845 2.13700 2.08263 1.88172 1.83614 1.86186 1.91278 1.88078 1.88700 1.91373 1.79238 2.01076 1.89929 1.94714 2.19677 2.00322 2.08259 2.21458 2.04670 2.02128 2.06033 2.06713 2.15491 2.25687 1.97375 2.05256 2.30412 1.96783 2.01052 2.12700 2.05211 2.10318 2.14127 2.06039 2.08130 2.05377 2.09889 2.13039 2.05412 2.10602 2.12284 2.08184 2.09654 2.10446 2.08611 2.09515 2.10193 2.07134 2.10681 2.10466 2.11620 2.08026 2.08672 2.11597 2.08083 2.08637 1.94854 1.93191 1.94810 1.87244 1.88791 1.87146 0.33307 2.74205 -1.99035 0.41863 2.29447 -1.57974 -2.57077 0.52907 -0.26312 2.83672 1.78469 -1.39866 -1.26708 0.93806 3.01004 1.14354 -0.98146 -2.98498 -1.17433 2.98387 0.98034 -1.82879 1.35090 0.45999 -2.64350 -3.08301 1.05293 -1.14842 -0.94817 -3.09541 0.98642 1.08340 -1.06384 3.01800 -2.48899 0.64791 -0.35603 2.78087 1.82058 -1.32571 0.11934 -3.06218 -3.06193 0.03974 3.09443 -0.00197 -0.01175 -3.10815 -0.05800 3.04012 3.12302 -0.06205 -0.04068 3.12346 3.06545 -0.05360 3.10735 -0.01650 0.00977 -3.11408 -3.10912 0.01114 -0.01170 3.10856 -0.07375 3.11215 3.07272 -0.02457 -0.01788 -3.13141 3.07722 -0.03631 0.01200 -3.12947 3.13079 -0.01067 -0.00237 -3.13863 3.12114 -0.01512 0.00629 3.14114 -3.11375 0.02110 0.01794 -3.12377 3.13134 -0.01038 -0.00249 3.13375 -3.11482 0.02142 0.00047 -3.13436 3.11283 -0.02200 -0.49536 1.58927 -2.61080 2.67606 -1.52249 0.56062</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">0.000108 0.000010 0.005438 0.001505</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.238187e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 5 10 7 34 6 8 7 23 24 11 25 9 13 12 14 15 16 12 26 27 17 28 18 29 20 30 21 31 18 32 33 20 21 22 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.6365 1.632 2.0307 1.8824 1.4863 0.993 1.4783 1.4188 1.5514 1.1031 1.1097 1.5039 1.1054 1.4428 1.427 1.4708 1.4286 1.4037 1.4039 1.3674 1.0994 1.0996 1.4039 1.0947 1.4054 1.097 1.4126 1.0949 1.4118 1.0944 1.4173 1.0951 1.0951 1.4202 1.4212 1.5176 1.096 1.096 1.1036 1.1072 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 3 3 4 4 5 7 1 1 6 5 5 5 7 7 23 2 2 2 6 6 11 5 5 9 8 8 12 1 1 15 7 7 12 9 9 11 8 8 17 9 9 18 10 10 20 10 10 21 13 13 18 14 14 17 20 20 21 15 15 19 16 16 19 19 19 19 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">4 5 10 5 10 10 34 6 8 8 7 23 24 23 24 24 6 11 25 11 25 25 9 13 13 12 14 14 15 16 16 12 26 26 11 27 27 17 28 28 18 29 29 20 30 30 21 31 31 18 32 32 17 33 33 21 22 22 19 35 35 19 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">121.6783 104.7834 107.4114 111.0618 107.0617 103.3553 108.1364 108.1335 112.2261 122.4548 119.3243 107.8168 105.2112 106.679 109.5883 107.7549 108.1261 109.6458 102.6889 115.2017 108.8226 111.5687 125.8647 114.7836 119.3164 126.88 117.2712 115.8123 118.0407 118.4371 123.4758 129.3123 113.0806 117.6065 132.016 112.7473 115.1954 121.8701 117.5818 120.497 122.6858 118.0538 119.248 117.668 120.2582 122.0657 117.6883 120.6737 121.6264 119.2833 120.1211 120.5757 119.5234 120.0444 120.4322 118.6822 120.7102 120.5861 121.2478 119.1914 119.5601 121.2349 119.2243 119.5396 111.6451 110.6923 111.6192 107.2812 108.1662 107.2267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">3 3 4 4 10 10 3 3 4 4 5 5 34 34 34 1 1 1 8 8 8 1 1 6 6 5 5 5 23 23 23 24 24 24 2 2 6 6 25 25 5 5 13 13 5 5 9 9 8 8 14 14 8 8 12 12 1 1 16 16 1 1 15 15 7 7 26 26 8 8 28 28 9 9 29 29 10 10 30 30 10 10 31 31 13 13 32 32 21 21 22 22 20 20 22 22 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">6 8 6 8 6 8 15 16 15 16 15 16 6 11 25 7 23 24 7 23 24 9 13 9 13 2 11 25 2 11 25 2 11 25 12 26 12 26 12 26 12 14 12 14 17 28 17 28 11 27 11 27 18 29 18 29 20 30 20 30 21 31 21 31 9 27 9 27 18 32 18 32 17 33 17 33 19 35 19 35 19 36 19 36 14 33 14 33 15 35 15 35 16 36 16 36 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">19.0559 157.1144 -114.0728 23.9857 131.4348 -90.5067 -147.2058 30.4021 -14.9879 162.62 102.3495 -80.0425 -72.5318 53.8095 172.5268 65.5723 -56.1842 -170.9762 -67.2699 170.9736 56.1817 -104.859 77.3312 26.3125 -151.4974 -176.6396 60.3338 -65.799 -54.3186 -177.3452 56.5221 62.0736 -60.953 172.9143 -142.61 37.1075 -20.3958 159.3217 104.3165 -75.966 6.8724 -175.4295 -175.4082 2.2899 177.2829 -0.1283 -0.6815 -178.0928 -3.3151 174.1833 178.9577 -3.5439 -2.3362 178.9553 175.6186 -3.0899 178.0393 -0.9478 0.5611 -178.426 -178.1422 0.6405 -0.6734 178.1093 -4.2479 178.3017 176.0453 -1.405 -1.0292 -179.4175 176.3078 -2.0805 0.6803 -179.3091 179.374 -0.6153 -0.1356 -179.8286 178.8319 -0.8611 0.3636 179.9759 -178.4069 1.2055 1.0406 -178.9701 179.4215 -0.5892 -0.1425 179.5494 -178.4657 1.2262 0.025 -179.5862 178.3502 -1.2609 -28.4315 91.0096 -149.635 153.2774 -87.2815</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.269596"
                                 y3="1.068339"
                                 z3="-0.895573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.353713"
                                 y3="2.837705"
                                 z3="1.336851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.057505"
                                 y3="2.501051"
                                 z3="-0.811648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.037772"
                                 y3="0.362428"
                                 z3="-2.118688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.68655"
                                 y3="0.383431"
                                 z3="0.386389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.517088"
                                 y3="1.29134"
                                 z3="1.207609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.627273"
                                 y3="2.010277"
                                 z3="0.411163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.223311"
                                 y3="-0.940018"
                                 z3="0.205408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.554264"
                                 y3="-1.19879"
                                 z3="-0.188375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.876311"
                                 y3="0.683344"
                                 z3="-0.407842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.586979"
                                 y3="1.129825"
                                 z3="-0.327183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.540299"
                                 y3="-0.183481"
                                 z3="-0.574109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.336754"
                                 y3="-2.00199"
                                 z3="0.484781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.966768"
                                 y3="-2.54785"
                                 z3="-0.266712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.517501"
                                 y3="-0.440246"
                                 z3="-0.943029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.548383"
                                 y3="1.499357"
                                 z3="0.508739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.770814"
                                 y3="-3.320017"
                                 z3="0.386248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.094305"
                                 y3="-3.594308"
                                 z3="0.017351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.494389"
                                 y3="0.05589"
                                 z3="0.373527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.818521"
                                 y3="-0.756644"
                                 z3="-0.554651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.85033"
                                 y3="1.188858"
                                 z3="0.901296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.891838"
                                 y3="-0.270499"
                                 z3="0.779813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.850651"
                                 y3="2.062545"
                                 z3="1.663013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.958461"
                                 y3="0.721377"
                                 z3="2.055342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.176681"
                                 y3="2.775793"
                                 z3="-0.282955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.439241"
                                 y3="1.709519"
                                 z3="-0.709354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.366028"
                                 y3="-0.608107"
                                 z3="-1.169131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.684821"
                                 y3="-1.782843"
                                 z3="0.795776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.992302"
                                 y3="-2.774341"
                                 z3="-0.562194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.998606"
                                 y3="-1.069363"
                                 z3="-1.677202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.057381"
                                 y3="2.391154"
                                 z3="0.913877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.084962"
                                 y3="-4.137978"
                                 z3="0.601913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.436991"
                                 y3="-4.625013"
                                 z3="-0.051964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.926868"
                                 y3="2.29589"
                                 z3="1.914823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.313008"
                                 y3="-1.629733"
                                 z3="-0.976405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.36878"
                                 y3="1.828638"
                                 z3="1.613109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.106107"
                                 y3="-1.347258"
                                 z3="0.73089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.615303"
                                 y3="0.230231"
                                 z3="0.116114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.120496"
                                 y3="0.055086"
                                 z3="1.804381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2517999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO3S/c1-13-6-10-16(11-7-13)22(20,21)18-12-15(19)9-8-14-4-2-3-5-17(14)18/h2-11,15,19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4333220 0.1974680 0.1547836</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4454 2.8650 5.0545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.8760 -12.0198 -12.8563 5.4454 2.8650 5.0545</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.6276 -112.8568 38.1795 20.1883 -33.4985 15.9147 -6.1887 0.2388 1.9561 11.5267</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5516.4284 -2582.3622 -752.7392 -60.7745 62.2838 80.3139 -72.0227 -78.6913 -21.8626 -1481.3902 -1117.5658 -575.5511 48.7572 51.0286 -48.0017</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2517999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO3S/c1-13-6-10-16(11-7-13)22(20,21)18-12-15(19)9-8-14-4-2-3-5-17(14)18/h2-11,15,19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.088427 2.579073 5.151440 5.104345 4.281516 3.519454 2.183339 4.334347 3.529170 6.876946 1.099426 2.114678 5.731252 4.550066 7.646441 7.605994 6.391879 5.890106 9.620982 9.009273 8.974245 11.124034 4.296481 3.741834 2.656533 0.000000 5.341798 4.447898 6.068467 5.024167 4.231953 4.155989 3.526102 3.509528 2.150190 6.861340 2.087864 1.099617 4.618065 2.533695 7.274007 7.815634 4.800861 3.935394 9.396634 8.579906 9.036991 10.834166 5.218279 4.148853 4.111991 2.345211 0.000000 3.301375 6.363311 4.700172 3.829088 2.548477 3.945029 5.118704 2.163629 3.454698 2.930627 5.364390 4.759954 1.094725 3.890243 2.971168 3.665705 2.174698 3.432486 4.328298 3.720575 4.287527 5.564958 4.387900 4.127776 5.377880 6.455875 5.597692 0.000000 5.924321 6.241434 7.083284 5.478142 4.702942 5.188729 5.136766 3.442822 2.172129 6.987411 3.967450 2.610032 3.893541 1.096960 7.048565 8.032187 3.430117 2.164441 9.113685 8.179258 9.029513 10.413726 6.279834 5.034866 5.724313 4.500182 2.205267 4.987141 0.000000 2.929189 7.440221 4.348454 2.568669 4.040194 5.388517 6.070126 3.992073 5.022032 2.172076 6.396892 6.006708 3.470608 5.498223 1.094878 3.454157 4.145010 5.143347 3.470349 2.199137 3.929705 4.750779 5.613164 6.103679 5.746307 7.340506 6.774429 3.079814 6.451915 0.000000 2.946456 5.854194 2.733059 4.442118 3.625642 4.066304 5.166431 4.805527 6.125203 2.176282 6.363105 6.684944 4.945039 7.246068 3.456578 1.094401 6.291572 7.334541 3.467190 3.929120 2.193441 4.744493 3.385384 4.722604 4.919420 7.275142 7.770508 4.199202 8.234675 4.343667 0.000000 5.392247 8.084338 6.940361 5.284174 4.567672 5.872913 6.777578 3.462493 3.970517 5.145633 6.494140 5.433240 2.171006 3.435457 4.642189 6.034657 1.095104 2.187902 6.033308 5.148696 6.417238 6.972560 6.575477 5.843481 7.146259 7.484395 5.868132 2.509268 4.339783 4.294329 6.679890 0.000000 6.432599 8.021181 7.898688 5.987205 5.356615 6.330679 6.773798 3.945821 3.471334 6.850850 5.953823 4.626485 3.430989 2.171515 6.512135 7.893253 2.186394 1.095132 8.313326 7.319390 8.556178 9.381822 7.298893 6.173816 7.275854 6.710220 4.576605 4.345505 2.489664 5.910451 8.365658 2.529051 0.000000 5.277772 0.992983 4.865658 6.057187 4.125838 2.723660 2.028261 4.765082 4.564936 6.790920 2.571544 3.661156 6.107015 5.802204 7.894813 7.035927 7.071413 6.936282 9.320152 9.092452 8.365167 10.752991 3.022227 2.568896 2.868024 2.661847 4.314323 6.523043 6.047323 7.956100 6.395089 8.087652 7.879141 0.000000 4.997320 9.514708 6.140573 5.032119 5.944675 7.293205 8.248270 5.975292 7.163435 3.405026 8.721871 8.306679 5.061071 7.483176 2.169495 3.931097 5.533382 6.787793 2.180329 1.096003 3.438850 2.758446 7.314890 7.876510 7.972938 9.720480 9.098625 4.282610 8.495143 2.528576 5.025023 5.199742 7.386446 9.990877 0.000000 5.002883 8.324703 5.120890 6.198483 5.662712 6.369700 7.599748 6.538698 7.967562 3.405054 8.688963 8.801359 6.158775 8.839294 3.931295 2.169173 7.274570 8.560930 2.181039 3.438578 1.096033 2.756511 5.775532 6.851707 7.392557 9.663224 9.854557 5.139469 9.909168 5.025657 2.520967 7.288766 9.459187 8.789055 4.346476 0.000000 6.697361 10.898562 7.546162 7.165357 7.402942 8.615931 9.807698 7.626334 8.956281 4.842243 10.480527 10.143037 6.638133 9.317116 4.108721 4.622704 7.154275 8.536911 2.180906 2.713330 3.435322 1.103580 8.426249 9.054225 9.618364 11.525850 11.017685 5.644497 10.383960 4.834118 5.586274 6.662645 9.114144 11.313560 2.504192 3.762968 0.000000 6.646837 10.822369 7.155466 7.218007 7.691429 8.742754 9.840031 8.187512 9.554428 4.809023 10.695528 10.572447 7.447752 10.129901 4.352881 4.331801 8.197057 9.546250 2.171725 3.089757 3.062115 1.107227 8.367429 9.319025 9.496184 11.684769 11.514137 6.445875 11.196911 5.203415 5.166627 7.890538 10.243672 11.352046 3.207235 3.159180 1.780396 0.000000 6.698731 10.482789 7.232797 7.534764 7.296171 8.295910 9.581796 7.794139 9.211836 4.841482 10.458400 10.297831 6.983688 9.769997 4.614589 4.116490 7.739755 9.141546 2.180765 3.424314 2.725948 1.103817 7.909093 8.684922 9.424200 11.497093 11.265939 5.904116 10.864181 5.578424 4.841001 7.391512 9.841208 10.883377 3.746450 2.528297 1.787702 1.779963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4135192 0.1834314 0.1426652</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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 14535 NPrTT= 73665 LenC2= 12653 LenP2D= 39497.</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= 262 RedAO= T EigKep= 6.10D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 254 255 255 256 256 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.28237313245</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.20616536490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.076207767546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.67523646800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.469071103096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.83571016718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160473699184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.92604583116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090335663980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93325125862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007205427462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93423656788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000985309254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93468055212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000443984246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93470776498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027212853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93471158023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003815257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93465633959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055240640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466166352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005323929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466072580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000937719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466182479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001098984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466184232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466184339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466184355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466184352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.93466184357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1334.93466184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.331298111517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.129928249979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.463469987557e+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">IVT=      227704 IEndB=      227704 NGot=   402653184 MDV=   402511027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511027 LenY=   402441942</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.20418569e+00 -1.66341384e+00 1.33455924e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 8 8 7 6 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025331156 -0.054662911 0.096311302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009414097 0.027269521 0.012007383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021400575 0.179121022 0.011804866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037042462 -0.092053376 -0.157623969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039584894 -0.022590221 0.034307840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012408559 0.011936199 -0.001412309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011388771 0.005013187 -0.007594940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022211250 0.003185657 0.004781442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007145105 0.005246343 -0.003237982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058812224 -0.012942962 0.014787118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002137296 0.027139663 -0.002816069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004640791 -0.026871634 -0.007559910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001497101 0.003754051 -0.000788758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005482651 -0.001717692 -0.002050204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010362890 -0.010237891 -0.012666998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008857241 0.014256306 0.006504510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006534142 -0.011571407 0.001222079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614618 -0.009835288 -0.000495925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004979390 -0.003363156 0.002795960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412492 0.000581710 0.000665578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010000 0.000308387 0.000069153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013232920 -0.002803252 0.003741934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006385416 -0.002403516 -0.003203904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939104 -0.001927759 -0.005529727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001844546 -0.013490251 0.006370743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612446 -0.001213452 -0.001545284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000721838 0.001567699 0.003332322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001688919 0.002437280 0.001586094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677401 0.000500422 -0.001389801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869585 0.001760786 0.000317899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001049273 0.000330884 -0.001169209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002834674 -0.003388865 0.001322588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001758204 -0.004455233 -0.000264438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006715499 -0.007807975 0.006186510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002155729 -0.003705337 -0.001410605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002254613 0.002318344 0.003143077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272207 -0.003430345 -0.001451680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003041598 0.001478314 -0.001936449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143604 0.002266748 0.002889764</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.179121022</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028186889</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01460536300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466099844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055635441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01465175187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009246573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466143092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009679052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466174633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466176125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466179019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466179046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466179057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466179059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1335.01466179</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.329293042010e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.986233397009e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.393335303359e+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">IVT=      227704 IEndB=      227704 NGot=   402653184 MDV=   402511027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402511027 LenY=   402441942</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">Fock matrices will be formed incrementally for  20 cycles.</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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="262">-88.284338 -18.767922 -18.767589 -18.761068 -14.040192 -9.962067 -9.955600 -9.953911 -9.944318 -9.938535 -9.937153 -9.936848 -9.932720 -9.930839 -9.930583 -9.918227 -9.917580 -9.916942 -9.916448 -9.915771 -9.911148 -9.910896 -7.876122 -5.896375 -5.894175 -5.892762 -0.966490 -0.927614 -0.878514 -0.855290 -0.811058 -0.780662 -0.736907 -0.733099 -0.704580 -0.698790 -0.682755 -0.666807 -0.631418 -0.608951 -0.603198 -0.577976 -0.556480 -0.546005 -0.531499 -0.509753 -0.491331 -0.470803 -0.454188 -0.444693 -0.438782 -0.433671 -0.428891 -0.424456 -0.412552 -0.404280 -0.402985 -0.393545 -0.392830 -0.387284 -0.377444 -0.371670 -0.360034 -0.355103 -0.346630 -0.342169 -0.338298 -0.336435 -0.325720 -0.324546 -0.305093 -0.283552 -0.276943 -0.267223 -0.257105 -0.253326 -0.248185 -0.244794 -0.242417 -0.237622 -0.229302 -0.206941 -0.195108 -0.121435 -0.078989 -0.070479 -0.064524 -0.041059 -0.020036 -0.004706 0.002696 0.014790 0.054637 0.071565 0.077359 0.079827 0.093929 0.095919 0.100103 0.112744 0.119388 0.123973 0.128124 0.134051 0.135582 0.138943 0.142866 0.146748 0.151713 0.159885 0.164166 0.165655 0.174025 0.178864 0.186759 0.194339 0.197458 0.209314 0.218389 0.226201 0.231971 0.233017 0.245040 0.251819 0.258716 0.265753 0.270154 0.284008 0.289768 0.293243 0.299237 0.303769 0.308433 0.316618 0.317691 0.324219 0.334791 0.338902 0.345096 0.347035 0.349792 0.351700 0.357990 0.360828 0.365280 0.367616 0.373276 0.373697 0.385377 0.386679 0.389744 0.391706 0.402334 0.404611 0.414057 0.417611 0.420511 0.427692 0.437308 0.451952 0.465523 0.470620 0.483999 0.491102 0.501041 0.516078 0.530798 0.536625 0.541561 0.547984 0.562685 0.585462 0.597530 0.601247 0.602630 0.607451 0.615111 0.624261 0.644174 0.653268 0.661399 0.675214 0.703952 0.707303 0.713140 0.726504 0.736214 0.747889 0.755151 0.766878 0.784698 0.785501 0.797789 0.818707 0.828507 0.849130 0.862594 0.875545 0.883600 0.897030 0.914810 0.928763 0.938414 0.942546 0.953739 0.979706 0.986769 0.991996 1.012895 1.019113 1.027022 1.049939 1.060912 1.068633 1.076783 1.083328 1.094831 1.132689 1.149687 1.152927 1.169705 1.194561 1.202150 1.218509 1.247812 1.253587 1.294465 1.334123 1.346101 1.396399 1.435368 1.450682 1.456602 1.522032 1.636600 1.688658 5.097532 5.153978 5.205920 7.427704 22.274827 22.288562 22.481685 22.507389 22.547478 22.555565 22.569717 22.572873 22.593208 22.623828 22.633214 22.670986 22.675806 22.688631 22.735986 22.756796 22.774269 31.544057 41.430690 41.451030 41.496815 191.672476</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">121.097850 29.118710 29.118746 29.118572 22.047511 15.953364 15.955071 15.958913 15.956768 15.954548 15.954377 15.957014 15.954495 15.954939 15.954981 15.955265 15.955445 15.954437 15.954610 15.953920 15.954993 15.955960 18.406182 17.467510 17.474116 17.477009 2.580241 2.498739 2.852327 1.857296 1.527532 1.561410 1.648908 1.618962 1.623091 1.658466 1.654523 1.947164 1.694618 2.110751 1.651497 1.463598 1.450744 1.544268 1.511113 1.449336 1.384663 1.426510 1.470989 1.363091 1.527069 1.279112 1.559084 1.449783 1.484408 1.513051 1.181416 2.063809 1.231192 1.354206 1.426673 1.359463 1.203647 1.252782 1.051453 1.316873 1.517034 1.390175 1.356382 1.419188 1.487767 1.913742 1.147263 1.709260 1.680548 1.373971 1.804044 1.771051 2.204159 2.242260 1.901725 1.476731 1.882060 2.672678 1.814762 1.667709 1.418196 1.815756 2.511340 2.546568 1.807051 2.767452 1.664664 1.702424 1.349728 1.246037 1.471433 1.242321 1.592753 1.208661 1.108649 1.171828 1.388688 1.259007 1.386576 1.416789 1.301770 1.472501 1.224616 1.833321 1.155719 1.472829 1.492386 1.321913 1.222884 1.722850 1.278619 1.408467 1.075526 1.468922 1.393340 1.245338 1.310871 1.187236 1.371993 1.495711 1.382975 1.459323 1.540148 1.583905 1.526809 1.584794 1.620385 1.395537 2.006253 1.475126 1.731819 1.935200 1.776549 1.830665 2.085346 1.530236 1.621343 1.871555 1.982558 1.649732 1.812814 1.663738 2.079499 1.896164 1.763403 2.032652 2.052754 1.832959 1.716832 1.738966 2.301485 2.082996 2.064351 1.928493 1.832430 1.879243 1.986895 1.917881 2.044788 2.278276 2.163339 1.940444 2.170521 2.172640 2.034299 2.387764 2.629193 2.504840 3.260179 2.166622 2.563084 3.165106 2.168628 2.248680 2.413374 2.251086 2.474390 2.502006 2.656171 2.407155 2.353488 2.319134 2.304265 2.268067 2.558216 2.697629 2.639041 2.521461 2.744208 2.872814 2.825123 3.051694 2.865771 2.803740 2.960324 2.980997 2.890749 3.041325 3.004458 3.005505 2.954295 2.946804 2.955554 2.973806 3.103162 2.891023 2.714792 2.666930 2.718831 2.921219 3.026389 2.712227 2.707479 2.714861 2.705522 2.881823 2.737140 2.981345 2.717668 2.555025 2.887548 2.977358 2.867585 3.869980 3.325748 3.641271 3.565690 3.720431 4.711282 4.556549 13.877970 13.834349 13.849466 29.761374 57.407435 57.411837 57.407947 57.411479 57.406549 57.407439 57.403242 57.406548 57.402560 57.384304 57.384025 57.400214 57.398809 57.397564 57.392919 57.383256 57.382642 80.067317 105.854951 105.851653 105.850058 495.429601</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.329293042010D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8354.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 12:13:34 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O N C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.098098 -0.423992 -0.555265 -0.526832 -0.584696 -0.475211 -0.094628 0.331984 0.367051 -0.069693 -0.251865 -0.275667 -0.338254 -0.401173 -0.243671 -0.229572 -0.245280 -0.259791 0.480419 -0.391601 -0.376790 -0.815966 0.254198 0.229265 0.285269 0.238773 0.208100 0.265945 0.236233 0.286697 0.268835 0.234746 0.234554 0.329877 0.251419 0.249110 0.231626 0.245885 0.231864</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.96207 -9.95560 -9.95391 -9.94432 -9.93853 -9.93715 -9.93685 -9.93272 -9.93084 -9.93058 -9.91823 -9.91758 -9.91694 -9.91645 -9.91577 -9.91115 -9.91090 -7.87612 -5.89638 -5.89417 -5.89276 -0.96649 -0.92761 -0.87851 -0.85529 -0.81106 -0.78066 -0.73691 -0.73310 -0.70458 -0.69879 -0.68276 -0.66681 -0.63142 -0.60895 -0.60320 -0.57798 -0.55648 -0.54601 -0.53150 -0.50975 -0.49133 -0.47080 -0.45419 -0.44469 -0.43878 -0.43367 -0.42889 -0.42446 -0.41255 -0.40428 -0.40298 -0.39354 -0.39283 -0.38728 -0.37744 -0.37167 -0.36003 -0.35510 -0.34663 -0.34217 -0.33830 -0.33644 -0.32572 -0.32455 -0.30509 -0.28355 -0.27694 -0.26722 -0.25711 -0.25333 -0.24818 -0.24479 -0.24242 -0.23762 -0.22930 -0.20694 -0.19511</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.12143 -0.07899 -0.07048 -0.06452 -0.04106 -0.02004 -0.00471 0.00270 0.01479 0.05464 0.07156 0.07736 0.07983 0.09393 0.09592 0.10010 0.11274 0.11939 0.12397 0.12812 0.13405 0.13558 0.13894 0.14287 0.14675 0.15171 0.15989 0.16417 0.16566 0.17402 0.17886 0.18676 0.19434 0.19746 0.20931 0.21839 0.22620 0.23197 0.23302 0.24504 0.25182 0.25872 0.26575 0.27015 0.28401 0.28977 0.29324 0.29924 0.30377 0.30843 0.31662 0.31769 0.32422 0.33479 0.33890 0.34510 0.34703 0.34979 0.35170 0.35799 0.36083 0.36528 0.36762 0.37328 0.37370 0.38538 0.38668 0.38974 0.39171 0.40233 0.40461 0.41406 0.41761 0.42051 0.42769 0.43731 0.45195 0.46552 0.47062 0.48400 0.49110 0.50104 0.51608 0.53080 0.53662 0.54156 0.54798 0.56268 0.58546 0.59753 0.60125 0.60263 0.60745 0.61511 0.62426 0.64417 0.65327 0.66140 0.67521 0.70395 0.70730 0.71314 0.72650 0.73621 0.74789 0.75515 0.76688 0.78470 0.78550 0.79779 0.81871 0.82851 0.84913 0.86259 0.87555 0.88360 0.89703 0.91481 0.92876 0.93841 0.94255 0.95374 0.97971 0.98677 0.99200 1.01289 1.01911 1.02702 1.04994 1.06091 1.06863 1.07678 1.08333 1.09483 1.13269 1.14969 1.15293 1.16970 1.19456 1.20215 1.21851 1.24781 1.25359 1.29446 1.33412 1.34610 1.39640 1.43537 1.45068 1.45660 1.52203 1.63660 1.68866 5.09753 5.15398 5.20592 7.42770 22.27483 22.28856 22.48169 22.50739 22.54748 22.55557 22.56972 22.57287 22.59321 22.62383 22.63321 22.67099 22.67581 22.68863 22.73599 22.75680 22.77427 31.54406 41.43069 41.45103 41.49682 191.67248</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="262">-88.28434 -18.76792 -18.76759 -18.76107 -14.04019 -9.96207 -9.95560 -9.95391 -9.94432 -9.93853 -9.93715 -9.93685 -9.93272 -9.93084 -9.93058 -9.91823 -9.91758 -9.91694 -9.91645 -9.91577 -9.91115 -9.91090 -7.87612 -5.89638 -5.89417 -5.89276 -0.96649 -0.92761 -0.87851 -0.85529 -0.81106 -0.78066 -0.73691 -0.73310 -0.70458 -0.69879 -0.68276 -0.66681 -0.63142 -0.60895 -0.60320 -0.57798 -0.55648 -0.54601 -0.53150 -0.50975 -0.49133 -0.47080 -0.45419 -0.44469 -0.43878 -0.43367 -0.42889 -0.42446 -0.41255 -0.40428 -0.40298 -0.39354 -0.39283 -0.38728 -0.37744 -0.37167 -0.36003 -0.35510 -0.34663 -0.34217 -0.33830 -0.33644 -0.32572 -0.32455 -0.30509 -0.28355 -0.27694 -0.26722 -0.25711 -0.25333 -0.24818 -0.24479 -0.24242 -0.23762 -0.22930 -0.20694 -0.19511 -0.12143 -0.07899 -0.07048 -0.06452 -0.04106 -0.02004 -0.00471 0.00270 0.01479 0.05464 0.07156 0.07736 0.07983 0.09393 0.09592 0.10010 0.11274 0.11939 0.12397 0.12812 0.13405 0.13558 0.13894 0.14287 0.14675 0.15171 0.15989 0.16417 0.16566 0.17402 0.17886 0.18676 0.19434 0.19746 0.20931 0.21839 0.22620 0.23197 0.23302 0.24504 0.25182 0.25872 0.26575 0.27015 0.28401 0.28977 0.29324 0.29924 0.30377 0.30843 0.31662 0.31769 0.32422 0.33479 0.33890 0.34510 0.34703 0.34979 0.35170 0.35799 0.36083 0.36528 0.36762 0.37328 0.37370 0.38538 0.38668 0.38974 0.39171 0.40233 0.40461 0.41406 0.41761 0.42051 0.42769 0.43731 0.45195 0.46552 0.47062 0.48400 0.49110 0.50104 0.51608 0.53080 0.53662 0.54156 0.54798 0.56268 0.58546 0.59753 0.60125 0.60263 0.60745 0.61511 0.62426 0.64417 0.65327 0.66140 0.67521 0.70395 0.70730 0.71314 0.72650 0.73621 0.74789 0.75515 0.76688 0.78470 0.78550 0.79779 0.81871 0.82851 0.84913 0.86259 0.87555 0.88360 0.89703 0.91481 0.92876 0.93841 0.94255 0.95374 0.97971 0.98677 0.99200 1.01289 1.01911 1.02702 1.04994 1.06091 1.06863 1.07678 1.08333 1.09483 1.13269 1.14969 1.15293 1.16970 1.19456 1.20215 1.21851 1.24781 1.25359 1.29446 1.33412 1.34610 1.39640 1.43537 1.45068 1.45660 1.52203 1.63660 1.68866 5.09753 5.15398 5.20592 7.42770 22.27483 22.28856 22.48169 22.50739 22.54748 22.55557 22.56972 22.57287 22.59321 22.62383 22.63321 22.67099 22.67581 22.68863 22.73599 22.75680 22.77427 31.54406 41.43069 41.45103 41.49682 191.67248</array>
                        <matrix cols="262"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O N C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.894167 -0.428337 -0.519894 -0.509315 -0.358681 -0.530942 -0.096043 0.215307 0.387798 -0.054107 -0.252947 -0.270292 -0.312237 -0.390238 -0.241770 -0.231282 -0.249474 -0.258405 0.448182 -0.378977 -0.359905 -0.799086 0.279697 0.234122 0.278071 0.239543 0.206724 0.265973 0.227591 0.295855 0.278319 0.234908 0.233328 0.327769 0.245297 0.243900 0.229621 0.245383 0.230374</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">1.10073166e+00 -2.00041146e+00 1.38548710e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7978 -5.0845 3.5216</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7883</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.3521 -143.3258 -141.6880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2852 1.3361 8.4722</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.1032 -14.8705 -13.2327 4.2852 1.3361 8.4722</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.6702 -143.6627 27.7599 17.0231 -38.4673 20.6041 -3.9396 2.9313 2.6936 3.2789</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5895.7074 -2802.2170 -727.4036 -9.9847 40.4348 179.5396 -21.8178 -77.8663 -4.3142 -1610.6252 -1201.1029 -572.9389 94.3412 20.1964 -40.6694</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1335.0146618</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.047E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.329E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.8940466,-11.055857,-9.8381896,3.1859177,0.9933742,6.2988744</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1007317 -2.0004115 1.3854871</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.29811463"
                        y3="1.20152144"
                        z3="-0.78212176">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000108844 -0.000078277 0.000020225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013789 0.000013484 0.000009210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008487 0.000039919 0.000017466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004167 0.000009451 0.000002351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010130 0.000027242 -0.000014941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000891 0.000006126 0.000027779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000192 -0.000002295 -0.000016779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015572 -0.000053315 0.000001298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010189 0.000056159 -0.000009161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000139986 0.000037367 -0.000044785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009908 0.000042530 0.000015465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017890 -0.000038165 -0.000012913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002634 0.000011413 0.000005373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001091 -0.000024762 -0.000004329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023949 -0.000017119 0.000012634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040098 0.000002426 0.000021089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006203 -0.000010063 -0.000002766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011712 0.000010054 -0.000007575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006330 -0.000006235 0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013122 0.000002089 0.000002058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015912 0.000005827 -0.000006370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015321 -0.000011689 0.000010076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005257 -0.000002280 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004286 -0.000009359 -0.000003243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008972 -0.000008627 -0.000011610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005210 -0.000006910 0.000002880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000117 0.000007552 -0.000007500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004098 0.000007461 0.000002048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003693 0.000004773 -0.000008075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000752 0.000001769 -0.000000739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005838 -0.000001177 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002722 -0.000001722 -0.000001538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001761 -0.000000997 -0.000011734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011439 -0.000005040 0.000003087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000288 -0.000003918 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000346 -0.000000568 0.000007555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003932 -0.000001531 -0.000004116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001426 0.000003130 0.000006426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005482 -0.000004723 0.000005555</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.56571897"
                        y3="3.13111722"
                        z3="0.93133038"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.19744789"
                        y3="2.82051516"
                        z3="-0.56570769"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.02562102"
                        y3="0.50775371"
                        z3="-2.22337684"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.86034468"
                        y3="0.40952024"
                        z3="0.68568426"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.77088976"
                        y3="1.46676041"
                        z3="1.17404311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85276838"
                        y3="2.03799139"
                        z3="0.22013469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31233555"
                        y3="-0.89689085"
                        z3="0.36650817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.64702226"
                        y3="-1.25093285"
                        z3="-0.05157709"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03836525"
                        y3="0.67513767"
                        z3="-0.29423826"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.84874269"
                        y3="1.03453818"
                        z3="-0.29264716"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.74886766"
                        y3="-0.32744479"
                        z3="-0.36222185"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.33617146"
                        y3="-1.92457127"
                        z3="0.53157464"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9300559"
                        y3="-2.63966117"
                        z3="-0.23086935"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.61992044"
                        y3="-0.40065904"
                        z3="-0.98327642"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.70434199"
                        y3="1.40828977"
                        z3="0.70067719"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.63986173"
                        y3="-3.27755687"
                        z3="0.31210907"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.95748242"
                        y3="-3.64021175"
                        z3="-0.06342333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.65964982"
                        y3="-0.06057287"
                        z3="0.3647811"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.94164727"
                        y3="-0.76188286"
                        z3="-0.63995336"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.02349633"
                        y3="1.02472627"
                        z3="1.02595888"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.09115713"
                        y3="-0.43675505"
                        z3="0.69982854"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.15295062"
                        y3="2.32059993"
                        z3="1.49938524"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.257626"
                        y3="1.03862935"
                        z3="2.07476742"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3519988"
                        y3="2.57292506"
                        z3="-0.60749392"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.78008667"
                        y3="1.49604416"
                        z3="-0.65090359"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.63709656"
                        y3="-0.84244836"
                        z3="-0.75589407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.65816509"
                        y3="-1.62786723"
                        z3="0.88040689"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.94578263"
                        y3="-2.92451649"
                        z3="-0.53166351"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.06078057"
                        y3="-0.91985495"
                        z3="-1.76848727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.217474"
                        y3="2.25897447"
                        z3="1.18751174"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.12906668"
                        y3="-4.04381297"
                        z3="0.45651292"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.21930375"
                        y3="-4.69154913"
                        z3="-0.22296796"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.14582117"
                        y3="2.72148183"
                        z3="1.62537345"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.42103131"
                        y3="-1.59646774"
                        z3="-1.16424539"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.56707769"
                        y3="1.58008863"
                        z3="1.79886282"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.28857428"
                        y3="-1.50426987"
                        z3="0.50151653"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.80329749"
                        y3="0.14886048"
                        z3="0.08675164"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.32774183"
                        y3="-0.23395027"
                        z3="1.75874814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2517999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO3S/c1-13-6-10-16(11-7-13)22(20,21)18-12-15(19)9-8-14-4-2-3-5-17(14)18/h2-11,15,19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266853</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17NO3S)]</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="0.29812"
                        y3="1.20152"
                        z3="-0.78212"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.56572"
                        y3="3.13112"
                        z3="0.93133"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.19745"
                        y3="2.82052"
                        z3="-0.56571"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.02562"
                        y3="0.50775"
                        z3="-2.22338"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.86035"
                        y3="0.40952"
                        z3="0.68568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.77089"
                        y3="1.46676"
                        z3="1.17404"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85277"
                        y3="2.03799"
                        z3="0.22014"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31234"
                        y3="-0.89689"
                        z3="0.36651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.64702"
                        y3="-1.25093"
                        z3="-0.05158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03837"
                        y3="0.67514"
                        z3="-0.29424"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.84874"
                        y3="1.03454"
                        z3="-0.29265"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.74887"
                        y3="-0.32745"
                        z3="-0.36222"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.33617"
                        y3="-1.92457"
                        z3="0.53158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93006"
                        y3="-2.63966"
                        z3="-0.23087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.61992"
                        y3="-0.40066"
                        z3="-0.98328"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.70434"
                        y3="1.40829"
                        z3="0.70068"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.63986"
                        y3="-3.27756"
                        z3="0.31211"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.95748"
                        y3="-3.64021"
                        z3="-0.06342"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.65965"
                        y3="-0.06057"
                        z3="0.36478"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.94165"
                        y3="-0.76188"
                        z3="-0.63995"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0235"
                        y3="1.02473"
                        z3="1.02596"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.09116"
                        y3="-0.43676"
                        z3="0.69983"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.15295"
                        y3="2.3206"
                        z3="1.49939"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.25763"
                        y3="1.03863"
                        z3="2.07477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3520"
                        y3="2.57293"
                        z3="-0.60749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.78009"
                        y3="1.49604"
                        z3="-0.6509"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6371"
                        y3="-0.84245"
                        z3="-0.75589"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.65817"
                        y3="-1.62787"
                        z3="0.88041"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.94578"
                        y3="-2.92452"
                        z3="-0.53166"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.06078"
                        y3="-0.91986"
                        z3="-1.76849"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.21747"
                        y3="2.25897"
                        z3="1.18751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.12907"
                        y3="-4.04381"
                        z3="0.45651"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.2193"
                        y3="-4.69155"
                        z3="-0.22297"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.14582"
                        y3="2.72148"
                        z3="1.62537"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.42103"
                        y3="-1.59647"
                        z3="-1.16424"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.56708"
                        y3="1.58009"
                        z3="1.79886"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.28857"
                        y3="-1.50427"
                        z3="0.50152"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.8033"
                        y3="0.14886"
                        z3="0.08675"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.32774"
                        y3="-0.23395"
                        z3="1.75875"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C17H17NO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2517999999998</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/C17H17NO3S/c1-13-6-10-16(11-7-13)22(20,21)18-12-15(19)9-8-14-4-2-3-5-17(14)18/h2-11,15,19H,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/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-4631.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=000266853-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">000266853</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 14 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000148 0.000037 0.140338 0.027643</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">-9.035108e-06</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">1928.5904280085</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.298115"
                                 y3="1.201521"
                                 z3="-0.782122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.565719"
                                 y3="3.131117"
                                 z3="0.93133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.197448"
                                 y3="2.820515"
                                 z3="-0.565708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.025621"
                                 y3="0.507754"
                                 z3="-2.223377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.860345"
                                 y3="0.40952"
                                 z3="0.685684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.77089"
                                 y3="1.46676"
                                 z3="1.174043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.852768"
                                 y3="2.037991"
                                 z3="0.220135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.312336"
                                 y3="-0.896891"
                                 z3="0.366508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.647022"
                                 y3="-1.250933"
                                 z3="-0.051577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.038365"
                                 y3="0.675138"
                                 z3="-0.294238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.848743"
                                 y3="1.034538"
                                 z3="-0.292647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.748868"
                                 y3="-0.327445"
                                 z3="-0.362222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.336171"
                                 y3="-1.924571"
                                 z3="0.531575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.930056"
                                 y3="-2.639661"
                                 z3="-0.230869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.61992"
                                 y3="-0.400659"
                                 z3="-0.983276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.704342"
                                 y3="1.40829"
                                 z3="0.700677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.639862"
                                 y3="-3.277557"
                                 z3="0.312109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.957482"
                                 y3="-3.640212"
                                 z3="-0.063423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.65965"
                                 y3="-0.060573"
                                 z3="0.364781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.941647"
                                 y3="-0.761883"
                                 z3="-0.639953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.023496"
                                 y3="1.024726"
                                 z3="1.025959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.091157"
                                 y3="-0.436755"
                                 z3="0.699829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.152951"
                                 y3="2.3206"
                                 z3="1.499385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.257626"
                                 y3="1.038629"
                                 z3="2.074767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.351999"
                                 y3="2.572925"
                                 z3="-0.607494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.780087"
                                 y3="1.496044"
                                 z3="-0.650904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.637097"
                                 y3="-0.842448"
                                 z3="-0.755894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.658165"
                                 y3="-1.627867"
                                 z3="0.880407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.945783"
                                 y3="-2.924516"
                                 z3="-0.531664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.060781"
                                 y3="-0.919855"
                                 z3="-1.768487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.217474"
                                 y3="2.258974"
                                 z3="1.187512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.129067"
                                 y3="-4.043813"
                                 z3="0.456513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.219304"
                                 y3="-4.691549"
                                 z3="-0.222968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.145821"
                                 y3="2.721482"
                                 z3="1.625373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.421031"
                                 y3="-1.596468"
                                 z3="-1.164245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.567078"
                                 y3="1.580089"
                                 z3="1.798863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.288574"
                                 y3="-1.50427"
                                 z3="0.501517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.803297"
                                 y3="0.14886"
                                 z3="0.086752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.327742"
                                 y3="-0.23395"
                                 z3="1.758748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2517999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO3S/c1-13-6-10-16(11-7-13)22(20,21)18-12-15(19)9-8-14-4-2-3-5-17(14)18/h2-11,15,19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.646340 0.000000 1.636493 4.061899 0.000000 1.631972 5.419087 2.854206 0.000000 2.030702 3.845319 2.915099 3.028044 0.000000 2.859670 2.459757 2.955290 3.938035 1.478291 0.000000 3.410611 1.486278 3.245568 4.037962 2.615034 1.551356 0.000000 2.883789 4.649904 4.119172 3.214991 1.418760 2.539534 3.317814 0.000000 3.901546 4.583936 4.993198 3.831637 2.548112 3.107347 3.306536 1.442750 0.000000 1.882440 6.240161 2.839950 2.830129 3.071371 4.158478 5.103443 3.759662 5.071635 0.000000 4.178983 2.444149 4.431246 4.315261 3.205979 2.579819 1.503938 3.255497 2.593381 5.898068 0.000000 4.346507 3.697090 5.052175 4.245471 3.159872 3.080857 2.595655 2.606147 1.470848 5.873828 1.367411 0.000000 3.449720 6.012468 4.899451 3.688144 2.397184 3.737955 4.704482 1.426980 2.476668 3.616473 4.666244 3.872491 0.000000 5.047737 5.920866 6.301343 4.723563 3.797536 4.492231 4.699979 2.451759 1.428572 5.973032 3.787815 2.456430 2.796590 0.000000 2.828113 7.375723 4.051999 3.059731 3.943864 5.236458 6.111099 4.186980 5.415875 1.403680 6.661859 6.399416 3.654525 6.031706 0.000000 2.833968 6.506535 3.143665 4.100458 3.701994 4.500577 5.613280 4.643192 6.022827 1.403885 6.638472 6.766569 4.514563 7.000009 2.472877 0.000000 4.705240 7.072141 6.217566 4.597234 3.712507 4.952847 5.758512 2.474419 2.875441 4.812936 5.408956 4.338641 1.403910 2.438591 4.536600 5.769909 0.000000 5.389492 7.030424 6.829129 5.059952 4.262065 5.258070 5.755339 2.850766 2.486817 5.885772 5.048039 3.777932 2.434357 1.405361 5.682732 6.914031 1.417274 0.000000 4.683082 8.841072 5.392377 5.382687 5.549262 6.658791 7.801366 6.030261 7.414699 2.801198 8.603734 8.444106 5.334842 8.038043 2.468484 2.468525 6.199725 7.535490 0.000000 4.141315 8.601449 5.182481 4.456279 5.117482 6.394569 7.398859 5.351217 6.632942 2.409778 8.002370 7.707781 4.585199 7.135384 1.412556 2.835113 5.312745 6.589149 1.420160 0.000000 4.144741 7.876676 4.516293 5.217355 4.934184 5.813109 6.997075 5.709518 7.129903 2.409539 7.981915 8.010309 5.286725 7.959851 2.835273 1.411771 6.384836 7.662930 1.421169 2.444163 0.000000 6.199957 10.297502 6.851803 6.844867 7.002840 8.103088 9.292377 7.425263 8.808137 4.318518 10.097095 9.897777 6.599428 9.332807 3.857931 3.856774 7.316222 8.696280 1.517558 2.553648 2.552941 0.000000 2.926295 2.607887 2.517559 4.291415 2.097607 1.103059 2.146096 3.414830 4.170561 4.013618 3.483192 4.149278 4.430041 5.545816 5.272894 4.043384 5.745628 6.214573 6.383075 6.327195 5.357147 7.792265 0.000000 3.836686 2.719754 4.021768 4.872137 2.068266 1.109735 2.189196 2.749174 3.148819 4.919334 2.852423 3.166840 3.854087 4.392942 5.934108 5.161967 4.934935 5.153008 7.209785 7.003037 6.368099 8.588911 1.787406 0.000000 2.989038 2.037811 2.561782 3.505431 2.928765 2.176043 1.105393 3.750894 3.875303 4.793227 2.169333 3.228552 5.058509 5.258046 5.805462 5.351100 6.164838 6.249378 7.552738 7.122638 6.761067 9.058375 2.437278 3.091520 0.000000 5.088428 2.579073 5.151440 5.104345 4.281516 3.519454 2.183340 4.334347 3.529170 6.876946 1.099426 2.114678 5.731252 4.550066 7.646441 7.605994 6.391880 5.890107 9.620983 9.009273 8.974246 11.124034 4.296481 3.741834 2.656533 0.000000 5.341799 4.447898 6.068467 5.024168 4.231953 4.155989 3.526101 3.509528 2.150191 6.861340 2.087864 1.099617 4.618066 2.533696 7.274007 7.815635 4.800862 3.935395 9.396635 8.579906 9.036991 10.834166 5.218278 4.148852 4.111991 2.345211 0.000000 3.301375 6.363310 4.700171 3.829088 2.548477 3.945028 5.118703 2.163629 3.454697 2.930627 5.364390 4.759954 1.094724 3.890243 2.971168 3.665705 2.174699 3.432485 4.328298 3.720575 4.287527 5.564958 4.387900 4.127776 5.377880 6.455875 5.597693 0.000000 5.924321 6.241433 7.083283 5.478142 4.702942 5.188728 5.136765 3.442821 2.172129 6.987411 3.967449 2.610031 3.893542 1.096960 7.048565 8.032187 3.430117 2.164442 9.113685 8.179258 9.029513 10.413726 6.279834 5.034866 5.724313 4.500181 2.205267 4.987141 0.000000 2.929188 7.440221 4.348454 2.568670 4.040194 5.388517 6.070126 3.992073 5.022032 2.172076 6.396892 6.006709 3.470608 5.498223 1.094878 3.454157 4.145010 5.143347 3.470348 2.199136 3.929704 4.750779 5.613164 6.103679 5.746307 7.340506 6.774430 3.079814 6.451915 0.000000 2.946456 5.854194 2.733059 4.442118 3.625642 4.066304 5.166431 4.805527 6.125203 2.176281 6.363105 6.684944 4.945038 7.246068 3.456578 1.094400 6.291572 7.334541 3.467190 3.929119 2.193441 4.744493 3.385384 4.722603 4.919420 7.275142 7.770508 4.199201 8.234675 4.343666 0.000000 5.392247 8.084338 6.940361 5.284175 4.567672 5.872912 6.777577 3.462494 3.970517 5.145634 6.494141 5.433240 2.171006 3.435458 4.642188 6.034657 1.095104 2.187902 6.033307 5.148696 6.417237 6.972560 6.575478 5.843481 7.146259 7.484396 5.868133 2.509268 4.339784 4.294329 6.679890 0.000000 6.432599 8.021181 7.898688 5.987206 5.356615 6.330678 6.773797 3.945821 3.471333 6.850851 5.953822 4.626485 3.430990 2.171514 6.512134 7.893253 2.186394 1.095132 8.313326 7.319390 8.556177 9.381822 7.298893 6.173815 7.275854 6.710220 4.576605 4.345505 2.489664 5.910451 8.365657 2.529052 0.000000 5.277772 0.992983 4.865658 6.057187 4.125838 2.723660 2.028260 4.765081 4.564936 6.790919 2.571544 3.661156 6.107015 5.802204 7.894813 7.035927 7.071413 6.936282 9.320152 9.092451 8.365167 10.752991 3.022226 2.568897 2.868024 2.661847 4.314323 6.523043 6.047323 7.956100 6.395089 8.087652 7.879141 0.000000 4.997319 9.514708 6.140573 5.032119 5.944675 7.293205 8.248270 5.975292 7.163435 3.405026 8.721871 8.306679 5.061070 7.483176 2.169495 3.931097 5.533382 6.787792 2.180329 1.096003 3.438849 2.758446 7.314890 7.876509 7.972938 9.720480 9.098625 4.282610 8.495143 2.528575 5.025023 5.199741 7.386446 9.990877 0.000000 5.002883 8.324704 5.120890 6.198484 5.662713 6.369700 7.599748 6.538699 7.967563 3.405055 8.688963 8.801360 6.158775 8.839294 3.931296 2.169173 7.274571 8.560931 2.181039 3.438578 1.096034 2.756511 5.775532 6.851707 7.392557 9.663225 9.854558 5.139469 9.909169 5.025657 2.520967 7.288767 9.459187 8.789055 4.346476 0.000000 6.697360 10.898561 7.546161 7.165357 7.402942 8.615931 9.807697 7.626334 8.956281 4.842243 10.480527 10.143037 6.638132 9.317115 4.108721 4.622704 7.154275 8.536911 2.180906 2.713330 3.435322 1.103580 8.426249 9.054225 9.618364 11.525850 11.017685 5.644496 10.383960 4.834118 5.586273 6.662644 9.114144 11.313560 2.504193 3.762968 0.000000 6.646836 10.822369 7.155465 7.218007 7.691428 8.742754 9.840030 8.187512 9.554427 4.809023 10.695528 10.572447 7.447750 10.129901 4.352881 4.331801 8.197056 9.546249 2.171724 3.089756 3.062114 1.107227 8.367429 9.319025 9.496184 11.684769 11.514137 6.445874 11.196910 5.203414 5.166626 7.890537 10.243672 11.352045 3.207235 3.159180 1.780396 0.000000 6.698731 10.482789 7.232797 7.534764 7.296171 8.295911 9.581796 7.794140 9.211836 4.841482 10.458400 10.297831 6.983687 9.769997 4.614589 4.116490 7.739755 9.141546 2.180765 3.424314 2.725948 1.103817 7.909094 8.684922 9.424200 11.497094 11.265939 5.904116 10.864182 5.578423 4.841000 7.391512 9.841208 10.883377 3.746450 2.528297 1.787702 1.779963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17NO3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.24722"
                                 y3="-1.034205"
                                 z3="0.830033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.625743"
                                 y3="-2.986439"
                                 z3="-0.836523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.122257"
                                 y3="-2.660312"
                                 z3="0.694869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.08361"
                                 y3="-0.262604"
                                 z3="2.229503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.878557"
                                 y3="-0.299696"
                                 z3="-0.692094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.800251"
                                 y3="-1.365726"
                                 z3="-1.138639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.903903"
                                 y3="-1.870014"
                                 z3="-0.17202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.312708"
                                 y3="1.028412"
                                 z3="-0.446083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.64661"
                                 y3="1.424762"
                                 z3="-0.065113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.002265"
                                 y3="-0.561479"
                                 z3="0.34021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.889519"
                                 y3="-0.825793"
                                 z3="0.275186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.767741"
                                 y3="0.536184"
                                 z3="0.276777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.317381"
                                 y3="2.030491"
                                 z3="-0.649641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.908637"
                                 y3="2.825207"
                                 z3="0.039367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.592737"
                                 y3="0.538622"
                                 z3="0.981644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.668777"
                                 y3="-1.355111"
                                 z3="-0.606788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.601184"
                                 y3="3.397629"
                                 z3="-0.503512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.917325"
                                 y3="3.800131"
                                 z3="-0.165237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.643888"
                                 y3="0.097366"
                                 z3="-0.318928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.9247"
                                 y3="0.860539"
                                 z3="0.638772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.998307"
                                 y3="-1.009923"
                                 z3="-0.932816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.085749"
                                 y3="0.432877"
                                 z3="-0.652774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.192522"
                                 y3="-2.244895"
                                 z3="-1.411523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.267952"
                                 y3="-0.976396"
                                 z3="-2.066642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.423009"
                                 y3="-2.369953"
                                 z3="0.688616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.833062"
                                 y3="-1.253362"
                                 z3="0.643491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.65227"
                                 y3="1.084839"
                                 z3="0.631378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.676306"
                                 y3="1.700406"
                                 z3="-0.969095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.923283"
                                 y3="3.141349"
                                 z3="0.311157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.032187"
                                 y3="1.106174"
                                 z3="1.731595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.174108"
                                 y3="-2.221615"
                                 z3="-1.056436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.182301"
                                 y3="4.143046"
                                 z3="-0.676016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.163544"
                                 y3="4.862319"
                                 z3="-0.063021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.189795"
                                 y3="-2.603519"
                                 z3="-1.558488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.411129"
                                 y3="1.713002"
                                 z3="1.12654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.542536"
                                 y3="-1.612711"
                                 z3="-1.668853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.298431"
                                 y3="1.505817"
                                 z3="-0.506294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.779914"
                                 y3="-0.132029"
                                 z3="-0.000879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.332691"
                                 y3="0.172466"
                                 z3="-1.696621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2517999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO3S/c1-13-6-10-16(11-7-13)22(20,21)18-12-15(19)9-8-14-4-2-3-5-17(14)18/h2-11,15,19H,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4135192 0.1834314 0.1426652</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= 14535 NPrTT= 73665 LenC2= 12653 LenP2D= 39497.</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= 262 RedAO= T EigKep= 6.10D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 254 254 254 255 255 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.31178964405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1333.57785861917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.733931024880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.50936777726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.931509158094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.78342000766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274052230402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90200250776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118582500100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.99605888371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094056375951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.00416749579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008108612075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01237304401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008205548223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01443803723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002064993213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01466299061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224953385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01467741794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014427327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01467902379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001605850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01461472096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064302826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01461911412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004393159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01461384468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005269441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01461969399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005849310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01462005879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01462006473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01462006775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01462006802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01462006802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.01462006804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1335.01462007</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">1.329293312673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.986233937687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.393335576938e+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">IVT=      228136 IEndB=      228136 NGot=   402653184 MDV=   402510595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402510595 LenY=   402441510</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652528 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.01D+03 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.81D+02 3.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.94D+00 1.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.04D-04 2.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.14D-07 2.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 9.80D-12 3.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.99D-15 8.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 245.81 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">320.152 2.675 270.557 -11.311 9.565 146.715</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">553.124 2.847 684.710 -21.085 26.199 345.744</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">PT5730.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 12:37:45 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-88.28434 -18.76792 -18.76758 -18.76108 -14.04018 -9.96207 -9.95560 -9.95391 -9.94431 -9.93853 -9.93715 -9.93684 -9.93272 -9.93084 -9.93058 -9.91822 -9.91758 -9.91694 -9.91645 -9.91577 -9.91114 -9.91090 -7.87612 -5.89637 -5.89417 -5.89276 -0.96649 -0.92762 -0.87851 -0.85529 -0.81105 -0.78066 -0.73691 -0.73310 -0.70458 -0.69879 -0.68275 -0.66681 -0.63142 -0.60895 -0.60320 -0.57797 -0.55648 -0.54600 -0.53150 -0.50975 -0.49133 -0.47080 -0.45419 -0.44469 -0.43878 -0.43367 -0.42889 -0.42445 -0.41255 -0.40428 -0.40299 -0.39354 -0.39283 -0.38728 -0.37744 -0.37167 -0.36003 -0.35510 -0.34663 -0.34217 -0.33830 -0.33643 -0.32572 -0.32454 -0.30509 -0.28355 -0.27694 -0.26722 -0.25710 -0.25333 -0.24818 -0.24479 -0.24241 -0.23762 -0.22930 -0.20694 -0.19510</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.12143 -0.07899 -0.07048 -0.06452 -0.04106 -0.02003 -0.00470 0.00270 0.01479 0.05464 0.07157 0.07737 0.07984 0.09393 0.09592 0.10011 0.11275 0.11939 0.12397 0.12813 0.13406 0.13558 0.13895 0.14287 0.14675 0.15171 0.15989 0.16417 0.16566 0.17402 0.17887 0.18676 0.19434 0.19747 0.20932 0.21840 0.22621 0.23198 0.23302 0.24504 0.25182 0.25873 0.26577 0.27018 0.28403 0.28979 0.29326 0.29925 0.30378 0.30844 0.31664 0.31770 0.32422 0.33480 0.33891 0.34509 0.34705 0.34980 0.35170 0.35800 0.36084 0.36529 0.36763 0.37329 0.37374 0.38538 0.38669 0.38977 0.39171 0.40233 0.40465 0.41406 0.41761 0.42053 0.42769 0.43730 0.45197 0.46552 0.47063 0.48400 0.49109 0.50104 0.51608 0.53078 0.53663 0.54156 0.54798 0.56268 0.58547 0.59752 0.60124 0.60263 0.60744 0.61510 0.62426 0.64412 0.65327 0.66140 0.67517 0.70395 0.70730 0.71315 0.72650 0.73622 0.74788 0.75516 0.76689 0.78470 0.78550 0.79778 0.81870 0.82851 0.84914 0.86260 0.87555 0.88361 0.89705 0.91482 0.92878 0.93843 0.94255 0.95375 0.97971 0.98679 0.99201 1.01290 1.01910 1.02702 1.04994 1.06092 1.06863 1.07679 1.08335 1.09483 1.13269 1.14968 1.15293 1.16970 1.19455 1.20216 1.21850 1.24781 1.25359 1.29447 1.33413 1.34612 1.39640 1.43537 1.45069 1.45661 1.52204 1.63660 1.68866 5.09752 5.15399 5.20591 7.42770 22.27483 22.28856 22.48169 22.50739 22.54748 22.55557 22.56972 22.57288 22.59321 22.62383 22.63322 22.67099 22.67581 22.68864 22.73599 22.75680 22.77427 31.54407 41.43070 41.45104 41.49681 191.67248</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O N C C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.894178 -0.428322 -0.519895 -0.509335 -0.358699 -0.530769 -0.096151 0.215328 0.387739 -0.054111 -0.252911 -0.270312 -0.312145 -0.390189 -0.241766 -0.231318 -0.249476 -0.258443 0.448233 -0.378995 -0.359877 -0.799071 0.279660 0.234065 0.278084 0.239535 0.206737 0.265953 0.227563 0.295832 0.278320 0.234912 0.233340 0.327772 0.245283 0.243891 0.229616 0.245377 0.230367</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.894178 -0.100550 -0.519895 -0.509335 -0.358699 -0.017044 0.181934 0.215328 0.387739 -0.054111 -0.013376 -0.063574 -0.046192 -0.162626 0.054066 0.047002 -0.014564 -0.025103 0.448233 -0.133713 -0.115987 -0.093711</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">1.15204672e+00 1.90906532e+00 -1.46996212e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20151528e+02 2.67510748e+00 2.70556533e+02 -1.13105688e+01 9.56453954e+00 1.46714776e+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">-11.4463 -8.4867 -2.9722 -0.0023 -0.0020 -0.0019 3.5653 14.4771 27.6854</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">-7.7508 13.6673 27.5967 40.9729 44.2895 68.3312 89.3739 114.1826 126.5937 143.2956 173.3120 197.2318 225.0066 235.1464 276.3603 285.5721 295.3860 304.3554 313.5367 326.2586 352.7000 359.3230 379.6537 386.9787 406.2335 426.8858 454.9982 485.6124 506.1485 538.7636 552.7141 582.3422 589.1298 610.5518 621.9219 695.8980 705.5037 705.6666 740.1172 769.2925 775.9839 795.1856 796.6649 826.1389 835.0270 849.7093 878.2439 887.2072 925.6013 937.0407 960.5803 962.7160 982.4808 984.3774 990.0775 992.3784 993.9469 1003.1006 1028.6735 1046.8921 1048.6825 1053.2417 1101.1621 1114.7950 1119.2845 1173.7942 1179.9709 1185.3407 1199.2556 1219.3663 1221.4470 1257.1908 1273.8915 1281.7790 1297.1838 1333.0979 1347.8385 1363.8353 1380.9517 1386.9111 1392.1546 1397.2342 1408.9860 1423.7612 1442.0038 1470.0932 1470.3916 1472.9818 1473.9391 1554.3454 1594.0816 1595.2309 1599.2667 1653.2086 2980.9775 2982.4372 3032.8981 3063.6996 3077.1887 3085.5701 3093.0789 3116.7959 3122.1524 3134.9247 3137.2033 3138.5108 3155.5890 3160.7625 3166.2093 3170.8041 3528.5797</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.3973 1.0898 3.9221 5.5674 4.1277 6.3076 6.4779 5.1629 4.1243 5.6685 7.5067 9.4964 7.8732 3.8719 5.6414 3.0927 3.4596 3.7287 4.5237 2.9237 1.5555 4.2217 4.1738 6.7681 2.8658 7.0918 3.0397 4.7335 3.1141 4.0377 4.5469 4.4863 3.7453 5.8549 6.9584 4.4752 3.9985 3.3005 1.8748 1.7286 5.2695 1.8640 7.8990 1.3888 3.9452 1.2513 2.3527 1.8057 15.3223 3.6698 1.3462 1.3460 1.3936 1.4474 1.4601 1.4909 4.7321 2.2038 3.8460 2.4352 1.5963 2.4757 2.6129 1.7781 1.2855 1.0787 1.3690 1.1483 1.4558 2.9968 1.6106 1.3442 2.6247 1.4146 1.2625 1.3982 1.2875 1.1899 6.6265 4.9472 2.8864 1.2195 1.7079 1.1445 1.7183 2.0410 1.2282 1.9530 1.1539 6.2286 6.8343 6.1328 5.9540 7.8179 1.0389 1.0659 1.0831 1.0947 1.0966 1.0840 1.1000 1.0937 1.0877 1.0892 1.0894 1.0884 1.0939 1.0956 1.0963 1.0999 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0002 0.0001 0.0018 0.0055 0.0048 0.0174 0.0305 0.0397 0.0389 0.0686 0.1328 0.2177 0.2349 0.1261 0.2539 0.1486 0.1778 0.2035 0.2620 0.1834 0.1140 0.3211 0.3545 0.5972 0.2786 0.7614 0.3708 0.6577 0.4700 0.6905 0.8184 0.8964 0.7659 1.2859 1.5857 1.2769 1.1726 0.9683 0.6051 0.6027 1.8695 0.6944 2.9538 0.5585 1.6208 0.5323 1.0692 0.8374 7.7343 1.8985 0.7319 0.7350 0.7926 0.8263 0.8433 0.8651 2.7544 1.3065 2.3978 1.5725 1.0343 1.6181 1.8667 1.3020 0.9489 0.8757 1.1231 0.9506 1.2336 2.6253 1.4157 1.2517 2.5095 1.3693 1.2517 1.4640 1.3781 1.3041 7.4454 5.6067 3.2959 1.4028 1.9977 1.3669 2.1051 2.5989 1.5645 2.4966 1.4769 8.8662 10.2320 9.1952 8.9722 12.5892 5.4392 5.5864 5.8698 6.0540 6.1178 6.0806 6.2007 6.2596 6.2467 6.3069 6.3169 6.3168 6.4175 6.4491 6.4755 6.5156 7.8209</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,17,14,13,20,21,12,11,15,16,6,19,9,7,10,8,5,2,3,4,1/E:(6,7)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s2s6;s5;s8;s1;s7;s9s11;s8;s9;s10;s10;s13;s14s17;;s15s19;s16s19;s19;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s2;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
