<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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="1.86097"
                        y3="-0.02275"
                        z3="-0.8788"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.43441"
                        y3="-1.79596"
                        z3="0.28502"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.7707"
                        y3="2.93451"
                        z3="0.70818"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.04642"
                        y3="2.6785"
                        z3="-0.97972"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.49903"
                        y3="-0.70963"
                        z3="0.10249"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.38774"
                        y3="0.61723"
                        z3="0.34732"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.25511"
                        y3="0.44793"
                        z3="-0.1785"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0311"
                        y3="-0.5806"
                        z3="0.24078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07046"
                        y3="0.76361"
                        z3="0.57479"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15991"
                        y3="1.87334"
                        z3="0.28892"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56941"
                        y3="1.76175"
                        z3="-0.36302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.14044"
                        y3="-1.94454"
                        z3="0.24436"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.64236"
                        y3="0.35874"
                        z3="-0.31592"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.53336"
                        y3="-2.0240"
                        z3="0.11612"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.28176"
                        y3="-0.87871"
                        z3="-0.16137"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5321"
                        y3="-0.27889"
                        z3="-0.37764"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.13927"
                        y3="-1.46299"
                        z3="-0.80535"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.23632"
                        y3="0.67637"
                        z3="0.3563"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.48167"
                        y3="-1.69105"
                        z3="-0.48601"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.57632"
                        y3="0.43331"
                        z3="0.67838"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.19823"
                        y3="-0.74709"
                        z3="0.25825"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4042"
                        y3="0.28319"
                        z3="1.51424"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.36406"
                        y3="1.83556"
                        z3="0.64448"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5499"
                        y3="-2.84103"
                        z3="0.45176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.21969"
                        y3="1.25842"
                        z3="-0.54875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.0312"
                        y3="-2.98782"
                        z3="0.2316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.36571"
                        y3="-0.94372"
                        z3="-0.26311"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.57388"
                        y3="-1.74971"
                        z3="0.24776"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.58454"
                        y3="-2.20176"
                        z3="-1.38391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.76621"
                        y3="1.60735"
                        z3="0.67063"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.96902"
                        y3="-2.60732"
                        z3="-0.81688"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.13666"
                        y3="1.17004"
                        z3="1.25292"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.24221"
                        y3="-0.93057"
                        z3="0.5080"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C17H12O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</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/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/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-28607.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=000268013.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 9 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 16 8 28 10 11 7 8 12 8 9 10 11 13 22 23 11 14 24 15 25 15 26 27 17 18 19 29 20 30 21 31 21 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.832 1.7634 1.3547 1.01 1.2056 1.2034 1.4109 1.4801 1.3988 1.3638 1.4831 1.4756 1.4934 1.3969 1.1067 1.1136 1.557 1.4011 1.0934 1.4014 1.0941 1.396 1.0909 1.0907 1.3977 1.3954 1.3986 1.0901 1.3994 1.0893 1.3994 1.0893 1.3988 1.0894 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 8 7 7 8 8 8 9 5 5 11 2 2 5 1 1 1 6 6 22 3 3 6 4 4 7 5 5 14 7 7 15 12 12 15 13 13 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 28 8 12 12 9 10 10 11 13 13 5 6 6 6 22 23 22 23 23 6 11 11 7 10 10 14 24 24 15 25 25 15 26 26 14 27 27 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">104.2282 113.4172 118.5932 119.9211 121.4858 124.2275 119.8471 115.8846 120.0217 119.9608 119.9995 111.2043 125.2844 123.4855 105.0826 110.9213 110.4308 112.5728 111.3352 106.5728 124.5127 120.0646 115.4221 123.4681 121.252 115.2754 119.7806 119.6997 120.5195 119.9098 119.5044 120.5852 120.3082 119.6112 120.0804 120.115 119.7223 120.1622 116.6003 121.8924 121.4437 119.0269 121.0301 119.9424 119.0382 121.2698 119.6882 120.1926 119.8179 119.9895 120.21 119.7635 120.0255 120.0852 119.9465 119.968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">16 16 16 9 9 28 28 8 8 12 12 7 7 12 12 7 7 8 8 9 9 10 10 8 8 8 10 10 10 8 8 9 9 5 5 13 13 5 5 11 11 3 3 6 6 5 5 24 24 7 7 25 25 12 12 26 26 1 1 18 18 1 1 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">9 9 9 16 16 8 8 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">6 22 23 17 18 5 6 11 13 11 13 2 6 2 6 14 24 14 24 2 5 2 5 1 22 23 1 22 23 3 11 3 11 4 10 4 10 15 25 15 25 4 7 4 7 15 26 15 26 14 27 14 27 13 27 13 27 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-163.4369 -41.5235 76.3985 142.0888 -40.7721 171.8571 -9.9446 1.4897 179.9483 -178.5257 -0.0671 -169.7541 12.0092 10.2615 -167.9752 -0.4626 179.3638 179.5215 -0.652 -2.1442 175.8418 -179.7212 -1.7353 61.4301 -59.4028 -179.0062 -120.9058 118.2613 -1.3421 159.7611 -19.9524 -18.0122 162.2743 156.7367 -22.4984 -21.7213 159.0436 0.6229 -179.0813 179.0819 -0.6224 32.4625 -148.2838 -147.8102 31.4434 0.4383 -179.7345 -179.3867 0.4405 -0.65 179.6167 179.0509 -0.6823 0.1184 179.8505 -179.708 0.0241 177.2564 -2.4481 0.1035 -179.6009 -177.5601 1.7272 -0.5587 178.7286 0.3904 -179.709 -179.9019 -0.0013 0.5227 -179.8593 -178.776 0.842 -0.4232 179.759 179.6764 -0.1415 -0.0395 179.7783 -179.6565 0.1613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 10018 LenP2D= 31788.</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= 242 RedAO= T EigKep= 2.83D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 12 out of a maximum of 182</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00319 0.00730 0.00872 0.01306 0.01436 0.01464 0.01604 0.01757 0.01911 0.01995 0.02080 0.02090 0.02096 0.02098 0.02100 0.02101 0.02104 0.02105 0.02109 0.02112 0.02115 0.02123 0.02134 0.02164 0.02494 0.03158 0.04273 0.04877 0.06883 0.07107 0.11334 0.14396 0.15869 0.15930 0.15995 0.15999 0.15999 0.16000 0.16000 0.16006 0.16016 0.16855 0.19548 0.21321 0.22002 0.22024 0.22072 0.22591 0.23427 0.24458 0.24497 0.24875 0.24966 0.24990 0.25019 0.25069 0.25519 0.26041 0.27398 0.29292 0.32152 0.32314 0.32943 0.33481 0.33771 0.34347 0.34422 0.34705 0.34739 0.34797 0.34870 0.34888 0.34912 0.34940 0.36051 0.39968 0.41660 0.41719 0.42075 0.43192 0.44639 0.45435 0.45690 0.45763 0.45797 0.46000 0.46151 0.46817 0.47995 0.52784 0.64827 0.84001 1.01066</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.27023775D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00082519 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">3.65159 3.49255 2.60966 1.91741 2.40087 2.38316 2.69630 2.78336 2.67581 2.63411 2.84550 2.77703 2.82057 2.67379 2.08698 2.07822 2.94020 2.66840 2.06544 2.66600 2.06912 2.67580 2.06944 2.06893 2.67467 2.67275 2.67033 2.07014 2.67156 2.06860 2.67296 2.07005 2.67140 2.07001 2.06951 1.76611 1.92704 2.08644 2.08765 2.10910 2.13823 2.09809 2.04567 2.10409 2.09182 2.08723 1.99473 2.13207 2.15637 1.94648 1.82890 1.89711 1.95810 1.90229 1.92954 2.13785 2.08164 2.06358 2.13576 2.09083 2.05659 2.09534 2.07607 2.11177 2.09993 2.06208 2.12118 2.10106 2.08891 2.09322 2.09054 2.09646 2.09618 2.05390 2.12602 2.10227 2.08714 2.09816 2.09787 2.08569 2.10947 2.08792 2.10063 2.08444 2.09807 2.10230 2.08292 2.09791 2.08821 2.09722 2.09775 -2.73917 -0.61679 1.44636 2.57870 -0.61077 2.83263 -0.31376 0.00966 -3.14154 -3.13111 0.00088 -3.11192 0.03454 0.02883 -3.10789 -0.00521 3.13554 3.13722 -0.00521 -0.09923 3.03712 3.09621 -0.05062 0.98844 -1.05722 3.08305 -2.20548 2.03204 -0.11087 -3.13464 0.02293 0.05801 -3.06761 3.11379 -0.03387 -0.01822 3.11731 0.00414 -3.13556 3.13622 -0.00348 0.02762 -3.10807 -3.12942 0.01807 0.00458 -3.13868 -3.13615 0.00377 -0.00480 3.13944 3.13483 -0.00411 0.00044 3.13939 -3.13948 -0.00053 3.09339 -0.05208 -0.00101 3.13671 -3.10467 0.02131 -0.01226 3.11373 0.01171 -3.13910 -3.12601 0.00636 0.01499 -3.13909 -3.11119 0.01792 -0.00902 3.13464 -3.14132 0.00235 -0.00442 3.13509 -3.13343 0.00609</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">-0.00001 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00007 0.00003 -0.00003 -0.00001 0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00004 0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00025 0.00031 0.00028 -0.00028 -0.00028 -0.00028 -0.00012 0.00008 0.00005 0.00006 0.00003 0.00001 -0.00016 0.00003 -0.00013 -0.00003 0.00000 -0.00005 -0.00002 -0.00010 0.00007 -0.00007 0.00011 0.00018 0.00013 0.00012 0.00015 0.00010 0.00009 0.00005 0.00000 0.00008 0.00004 0.00007 0.00003 0.00010 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00015 -0.00011 -0.00012 -0.00007 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00014 -0.00003 0.00008 0.00004 -0.00011 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00008 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00005 -0.00009 0.00003 0.00000 -0.00003 -0.00007 0.00008 0.00000 0.00015 0.00000 0.00003 -0.00013 -0.00009 0.00005 0.00005 0.00002 -0.00007 0.00008 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00010 -0.00007 0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00003 0.00042 0.00034 0.00042 0.00083 0.00086 -0.00021 -0.00005 -0.00009 -0.00001 -0.00007 0.00000 0.00022 0.00006 0.00021 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00038 -0.00020 -0.00018 0.00000 -0.00005 -0.00006 0.00002 -0.00024 -0.00025 -0.00017 -0.00010 -0.00002 0.00009 0.00016 -0.00002 0.00006 -0.00009 -0.00001 0.00000 -0.00001 0.00007 0.00006 0.00014 0.00007 0.00007 -0.00001 0.00005 0.00006 0.00003 0.00004 0.00002 0.00003 0.00003 0.00004 -0.00004 -0.00005 -0.00006 -0.00007 0.00005 0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">-0.00007 0.00000 0.00006 0.00002 -0.00005 0.00002 -0.00001 -0.00005 0.00000 0.00003 0.00005 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00008 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00009 0.00002 -0.00011 0.00001 0.00000 0.00000 -0.00011 0.00012 0.00000 0.00012 0.00003 -0.00001 -0.00009 -0.00008 0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00009 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00067 0.00065 0.00070 0.00055 0.00058 -0.00049 -0.00017 0.00000 0.00004 -0.00001 0.00003 0.00023 -0.00010 0.00024 -0.00009 -0.00005 0.00000 -0.00006 -0.00001 -0.00048 -0.00013 -0.00025 0.00011 0.00013 0.00007 0.00015 -0.00009 -0.00016 -0.00008 -0.00005 -0.00002 0.00017 0.00020 0.00005 0.00009 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00004 -0.00005 -0.00008 0.00006 0.00006 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">3.65152 3.49255 2.60971 1.91743 2.40081 2.38318 2.69630 2.78331 2.67581 2.63414 2.84555 2.77701 2.82053 2.67381 2.08698 2.07822 2.94028 2.66840 2.06544 2.66599 2.06912 2.67581 2.06944 2.06894 2.67467 2.67278 2.67032 2.07015 2.67155 2.06860 2.67296 2.07005 2.67140 2.07002 2.06951 1.76610 1.92709 2.08645 2.08765 2.10909 2.13832 2.09811 2.04556 2.10410 2.09182 2.08723 1.99462 2.13219 2.15637 1.94660 1.82893 1.89710 1.95801 1.90222 1.92957 2.13787 2.08166 2.06355 2.13579 2.09079 2.05659 2.09534 2.07607 2.11177 2.09993 2.06206 2.12119 2.10106 2.08889 2.09323 2.09054 2.09646 2.09618 2.05384 2.12611 2.10223 2.08716 2.09815 2.09787 2.08570 2.10950 2.08788 2.10065 2.08442 2.09808 2.10231 2.08289 2.09792 2.08819 2.09723 2.09776 -2.73850 -0.61613 1.44706 2.57925 -0.61018 2.83214 -0.31392 0.00965 -3.14150 -3.13112 0.00091 -3.11169 0.03444 0.02907 -3.10798 -0.00527 3.13554 3.13716 -0.00522 -0.09971 3.03699 3.09597 -0.05051 0.98857 -1.05715 3.08319 -2.20557 2.03189 -0.11095 -3.13469 0.02291 0.05818 -3.06740 3.11384 -0.03378 -0.01821 3.11735 0.00413 -3.13558 3.13625 -0.00346 0.02761 -3.10812 -3.12947 0.01800 0.00464 -3.13862 -3.13615 0.00377 -0.00479 3.13944 3.13485 -0.00410 0.00040 3.13936 -3.13952 -0.00056 3.09344 -0.05203 -0.00100 3.13672 -3.10469 0.02128 -0.01224 3.11372 0.01169 -3.13912 -3.12603 0.00635 0.01496 -3.13911 -3.11120 0.01792 -0.00901 3.13466 -3.14131 0.00236 -0.00440 3.13511 -3.13342 0.00609</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">0.000061 0.000012 0.003472 0.000825</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">-5.129402e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 9 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 16 8 28 10 11 7 8 12 8 9 10 11 13 22 23 11 14 24 15 25 15 26 27 17 18 19 29 20 30 21 31 21 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9323 1.8482 1.381 1.0146 1.2705 1.2611 1.4268 1.4729 1.416 1.3939 1.5058 1.4695 1.4926 1.4149 1.1044 1.0997 1.5559 1.4121 1.093 1.4108 1.0949 1.416 1.0951 1.0948 1.4154 1.4144 1.4131 1.0955 1.4137 1.0947 1.4145 1.0954 1.4136 1.0954 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 8 7 7 8 8 8 9 5 5 11 2 2 5 1 1 1 6 6 22 3 3 6 4 4 7 5 5 14 7 7 15 12 12 15 13 13 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 28 8 12 12 9 10 10 11 13 13 5 6 6 6 22 23 22 23 23 6 11 11 7 10 10 14 24 24 15 25 25 15 26 26 14 27 27 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">101.1907 110.4114 119.544 119.6134 120.8426 122.5118 120.2117 117.2084 120.5556 119.8527 119.5895 114.2896 122.1586 123.5511 111.525 104.7885 108.6963 112.1907 108.9934 110.5545 122.49 119.2692 118.2345 122.3698 119.7956 117.8337 120.0543 118.95 120.9956 120.3173 118.1482 121.5344 120.3818 119.6854 119.9326 119.7794 120.1183 120.1021 117.6796 121.8121 120.4509 119.5845 120.2158 120.1993 119.5011 120.8639 119.629 120.3574 119.4299 120.2106 120.4527 119.3423 120.2012 119.6458 120.1619 120.1921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">16 16 16 9 9 28 28 8 8 12 12 7 7 12 12 7 7 8 8 9 9 10 10 8 8 8 10 10 10 8 8 9 9 5 5 13 13 5 5 11 11 3 3 6 6 5 5 24 24 7 7 25 25 12 12 26 26 1 1 18 18 1 1 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">9 9 9 16 16 8 8 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">6 22 23 17 18 5 6 11 13 11 13 2 6 2 6 14 24 14 24 2 5 2 5 1 22 23 1 22 23 3 11 3 11 4 10 4 10 15 25 15 25 4 7 4 7 15 26 15 26 14 27 14 27 13 27 13 27 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-156.943 -35.3393 82.8701 147.7486 -34.9943 162.2978 -17.9769 0.5532 -179.9972 -179.3993 0.0503 -178.3 1.979 1.652 -178.069 -0.2986 179.6533 179.7495 -0.2986 -5.6855 174.0141 177.4 -2.9004 56.6335 -60.5743 176.6455 -126.3646 116.4276 -6.3526 -179.6017 1.3136 3.3239 -175.7608 178.407 -1.9405 -1.0441 178.6085 0.2372 -179.6545 179.6921 -0.1995 1.5824 -178.0794 -179.3026 1.0356 0.2625 -179.8332 -179.6884 0.2158 -0.2752 179.8764 179.6127 -0.2357 0.0251 179.8735 -179.8789 -0.0305 177.2383 -2.9837 -0.0579 179.7201 -177.8845 1.2211 -0.7022 178.4033 0.6711 -179.8575 -179.1069 0.3645 0.8586 -179.8564 -178.2581 1.0269 -0.517 179.6018 -179.9843 0.1345 -0.2534 179.6277 -179.5323</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.860974"
                                 y3="-0.022752"
                                 z3="-0.878795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.434412"
                                 y3="-1.795959"
                                 z3="0.285024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.770695"
                                 y3="2.934513"
                                 z3="0.708175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.046417"
                                 y3="2.678495"
                                 z3="-0.979723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.499031"
                                 y3="-0.70963"
                                 z3="0.102489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.387741"
                                 y3="0.617227"
                                 z3="0.347324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.255115"
                                 y3="0.447926"
                                 z3="-0.1785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.031097"
                                 y3="-0.580598"
                                 z3="0.240782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.070465"
                                 y3="0.763605"
                                 z3="0.574785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.159907"
                                 y3="1.873335"
                                 z3="0.288917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.569407"
                                 y3="1.761747"
                                 z3="-0.363024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.140441"
                                 y3="-1.944538"
                                 z3="0.244358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.642356"
                                 y3="0.358736"
                                 z3="-0.315917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.533359"
                                 y3="-2.024002"
                                 z3="0.116119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.281762"
                                 y3="-0.878705"
                                 z3="-0.161366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.532097"
                                 y3="-0.278888"
                                 z3="-0.377644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.139271"
                                 y3="-1.462986"
                                 z3="-0.80535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.236319"
                                 y3="0.67637"
                                 z3="0.356298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.481667"
                                 y3="-1.691049"
                                 z3="-0.486006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.576318"
                                 y3="0.433305"
                                 z3="0.678377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.198234"
                                 y3="-0.747089"
                                 z3="0.258245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.404204"
                                 y3="0.283186"
                                 z3="1.514238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.36406"
                                 y3="1.835564"
                                 z3="0.64448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.549898"
                                 y3="-2.841029"
                                 z3="0.451757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.219694"
                                 y3="1.258424"
                                 z3="-0.548754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.0312"
                                 y3="-2.98782"
                                 z3="0.231604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.365708"
                                 y3="-0.943719"
                                 z3="-0.263113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.573881"
                                 y3="-1.749712"
                                 z3="0.247756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.584539"
                                 y3="-2.201758"
                                 z3="-1.38391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.766211"
                                 y3="1.607352"
                                 z3="0.670633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.969023"
                                 y3="-2.60732"
                                 z3="-0.816882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.136661"
                                 y3="1.170035"
                                 z3="1.252921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.242214"
                                 y3="-0.930565"
                                 z3="0.508002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.125306 0.000000 4.264923 4.761251 0.000000 5.602625 5.333188 2.844900 0.000000 4.521544 2.340103 4.078453 3.598639 0.000000 2.640011 2.414441 2.376275 3.616412 2.505602 0.000000 5.185202 3.634039 3.625141 2.379275 1.410870 2.920101 0.000000 3.150987 1.354656 3.555597 4.021546 1.480069 1.363834 2.485943 0.000000 1.831982 2.983284 2.849650 4.799168 3.890345 1.483081 4.402015 2.516943 0.000000 3.752921 3.740331 1.205555 2.411773 2.915427 1.475622 2.576852 2.457783 2.507545 0.000000 4.804033 4.199457 2.399628 1.203446 2.515822 2.564018 1.493442 2.866629 3.889015 1.556974 0.000000 5.474385 2.710410 5.443892 4.783268 1.398761 3.761728 2.432251 2.511907 5.017464 4.301239 3.798887 0.000000 6.538782 4.765567 4.761633 2.892912 2.431113 4.313752 1.396881 3.772725 5.795998 3.845424 2.503553 2.806195 0.000000 6.773651 4.108759 6.252603 5.052261 2.422034 4.920945 2.798417 3.790092 6.275665 5.157448 4.291687 1.401064 2.424041 0.000000 7.229525 4.953526 5.970466 4.280204 2.800321 5.142764 2.422301 4.280040 6.602264 4.976562 3.790715 2.426081 1.401423 1.395998 0.000000 1.763352 4.298119 5.478957 7.237780 6.065523 4.085796 6.828921 4.614783 2.837877 5.204927 6.433720 6.905363 8.199516 8.266850 8.836892 0.000000 2.696350 4.713636 6.762878 8.295564 6.742312 5.113686 7.662994 5.348430 4.034854 6.356866 7.456602 7.370752 8.981937 8.739471 9.461076 1.397741 0.000000 2.767036 5.285189 5.503927 7.670183 6.881159 4.624447 7.513972 5.416547 3.174583 5.527795 6.929168 7.829322 8.909749 9.179158 9.658162 1.395391 2.436327 0.000000 4.005860 5.967033 7.868540 9.595045 8.062323 6.361802 9.000063 6.646609 5.158421 7.577324 8.761091 8.656699 10.330847 10.038633 10.798921 2.409723 1.398578 2.804468 0.000000 4.054202 6.422867 6.822133 9.063208 8.176137 5.976071 8.872917 6.699061 4.519131 6.899427 8.318781 9.045684 10.267204 10.419216 10.969250 2.408576 2.804010 1.399433 2.424382 0.000000 4.541954 6.715120 7.894467 9.936335 8.698740 6.726393 9.538586 7.231269 5.355036 7.810877 9.140665 9.415144 10.911961 10.808228 11.488416 2.780621 2.425504 2.425894 1.399442 1.398792 0.000000 2.455370 3.035510 3.522706 5.636078 4.267782 2.164333 4.960016 2.880712 1.106687 3.256478 4.636792 5.218156 6.317916 6.521695 6.989977 2.902253 3.988759 3.084849 4.952200 4.257668 5.061789 0.000000 2.453697 4.068374 2.401859 4.775026 4.657815 2.154403 4.892812 3.426016 1.113621 2.549169 4.061118 5.894048 6.259426 7.067883 7.223821 3.196252 4.547992 3.110732 5.538022 4.439662 5.494407 1.779879 0.000000 5.400819 2.365429 6.048818 5.723706 2.160425 4.079873 3.422248 2.731449 5.110338 4.917705 4.674376 1.093367 3.899513 2.171245 3.419023 6.651551 6.944372 7.644210 8.167490 8.764018 8.997324 5.150195 6.101371 0.000000 7.203208 5.737889 4.917595 2.631629 3.420433 4.955992 2.157212 4.642167 6.408844 4.190666 2.704043 3.900165 1.094062 3.418689 2.172842 8.887432 9.749982 9.517042 11.100561 10.896814 11.620775 7.005930 6.715855 4.993430 0.000000 7.584634 4.749089 7.311159 6.124851 3.408621 5.879751 3.889346 4.668579 7.170863 6.214581 5.382601 2.159530 3.413271 1.090930 2.159994 9.002197 9.354033 9.966381 10.616824 11.154512 11.450842 7.332057 8.020901 2.495371 4.321467 0.000000 8.300936 6.017229 6.876646 4.965043 3.890971 6.208484 3.408757 5.370646 7.675526 5.944821 4.662771 3.414896 2.160815 2.160632 1.090650 9.920769 10.531773 10.742967 11.873015 12.057968 12.576292 8.064478 8.264227 4.321022 2.498874 2.490784 0.000000 2.430662 1.010041 4.895083 5.849981 3.247408 2.556762 4.435371 1.985656 2.582694 4.016738 4.752226 3.719430 5.654415 5.116294 5.934188 3.362364 3.728706 4.394441 4.962682 5.474977 5.713030 2.534973 3.692692 3.315205 6.576384 5.740218 7.004892 0.000000 2.823807 4.370581 7.051678 8.243168 6.437830 5.169415 7.433351 5.154792 4.353209 6.474141 7.390713 6.924072 8.682082 8.257236 9.047451 2.170887 1.090066 3.425896 2.160127 3.894068 3.412351 4.396370 5.034368 6.435034 9.496571 8.801065 10.091891 3.454090 0.000000 2.947523 5.420005 4.727185 7.091045 6.704062 4.282545 7.166890 5.290185 2.826330 4.948039 6.421241 7.778141 8.557822 9.076182 9.420112 2.170621 3.427050 1.089282 3.893591 2.157530 3.410014 2.836223 2.413109 7.728469 9.074974 9.934928 10.489787 4.651846 4.331682 0.000000 4.853853 6.548014 8.857850 10.452010 8.726649 7.222294 9.737904 7.363962 6.107024 8.492391 9.602058 9.194990 11.029498 10.559866 11.401665 3.398990 2.158153 3.893743 1.089288 3.411073 2.160763 5.884447 6.563572 8.616036 11.840746 11.056627 12.458725 5.565654 2.484304 4.982825 0.000000 4.924272 7.274128 7.149944 9.570218 8.912453 6.610108 9.527637 7.447543 5.127514 7.393500 8.874515 9.837804 10.922759 11.195692 11.686656 3.397333 3.893436 2.158457 3.411552 1.089429 2.160680 4.821923 4.857041 9.601396 11.498724 11.960433 12.770104 6.362374 4.983492 2.479786 4.310522 0.000000 5.630726 7.728468 8.898630 11.004298 9.752185 7.787021 10.609686 8.285020 6.400403 8.860332 10.211520 10.435381 11.982660 11.832721 12.541958 3.869628 3.411249 3.411841 2.160073 2.159717 1.089007 6.047153 6.497907 9.976898 12.696754 12.447706 13.629759 6.723496 4.309739 4.306979 2.487537 2.487905 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7141838 0.1374530 0.1200704</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.99762 -9.99278 -9.94703 -9.94554 -9.94445 -9.93315 -9.93068 -9.92898 -9.92736 -9.92664 -9.92636 -9.92054 -9.92050 -9.91916 -9.91909 -9.91551 -7.70840 -5.73155 -5.72559 -5.71778 -1.01715 -1.00867 -0.98541 -0.82003 -0.81276 -0.78264 -0.75111 -0.71602 -0.71357 -0.69707 -0.67380 -0.64270 -0.62358 -0.57665 -0.56757 -0.56486 -0.56289 -0.54178 -0.50829 -0.49965 -0.48209 -0.46716 -0.43892 -0.43170 -0.42871 -0.42394 -0.41535 -0.40552 -0.40258 -0.39743 -0.39497 -0.38977 -0.38302 -0.37780 -0.37006 -0.35830 -0.35212 -0.34995 -0.33563 -0.33367 -0.32833 -0.32596 -0.32145 -0.29966 -0.26808 -0.26278 -0.25804 -0.24724 -0.24503 -0.22315 -0.20687 -0.19529</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.13359 -0.07853 -0.05452 -0.05234 -0.04460 -0.01761 0.00514 0.01890 0.02369 0.06090 0.08341 0.08922 0.10126 0.10621 0.11702 0.11969 0.12322 0.12661 0.13028 0.13407 0.14534 0.14647 0.15028 0.15758 0.18006 0.18690 0.19003 0.19693 0.20520 0.21229 0.22061 0.22826 0.23549 0.24374 0.25043 0.25389 0.26176 0.26404 0.26903 0.27274 0.28520 0.28794 0.29257 0.29905 0.30712 0.31788 0.32128 0.32533 0.32862 0.33525 0.34384 0.34886 0.35391 0.35662 0.35972 0.36321 0.36697 0.37744 0.38382 0.39109 0.39702 0.39983 0.40169 0.40669 0.40986 0.41406 0.41932 0.42717 0.43177 0.43918 0.44704 0.45231 0.45691 0.47216 0.47865 0.49076 0.50802 0.51628 0.52853 0.54433 0.55501 0.56279 0.56869 0.58360 0.59134 0.59534 0.60482 0.61720 0.61819 0.62998 0.63484 0.65062 0.66517 0.68317 0.69435 0.70517 0.72525 0.73140 0.73457 0.74825 0.77075 0.78295 0.80068 0.82713 0.84904 0.85775 0.87344 0.89581 0.90026 0.91197 0.91803 0.93252 0.95553 0.95674 0.97433 0.98112 0.98960 0.99573 1.01529 1.02536 1.04817 1.06811 1.08281 1.09781 1.11162 1.13190 1.14980 1.16888 1.17571 1.18710 1.23269 1.25592 1.29186 1.31677 1.33782 1.46644 1.47585 1.62577 1.66160 1.74548 5.13676 5.18700 5.28827 7.49359 22.24904 22.29083 22.45329 22.52689 22.54088 22.54871 22.56331 22.56964 22.59642 22.62511 22.63440 22.66335 22.67957 22.68611 22.74511 22.77720 22.78504 41.49023 41.51521 41.55597 191.76296</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="242">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6513 -5.4797 1.6673</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9610</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9950 -137.0733 -132.6097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4700 1.8352 3.7994</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.5643 -14.5140 -10.0503 9.4700 1.8352 3.7994</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.3442 -76.3699 23.0520 19.6777 -57.1615 32.7406 -8.8639 -1.2334 7.0796 12.0099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8083.6042 -1802.3123 -371.7817 232.7282 149.4944 325.7370 -14.3801 -22.0837 -19.4668 -1753.6277 -1774.1955 -357.4025 100.7712 -63.0057 66.6330</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.987483"
                                 y3="-0.132911"
                                 z3="-1.234529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.363525"
                                 y3="-1.705929"
                                 z3="0.039486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.66604"
                                 y3="3.112603"
                                 z3="-0.039624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.460827"
                                 y3="2.896312"
                                 z3="-0.10487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.527018"
                                 y3="-0.672043"
                                 z3="0.055324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.420529"
                                 y3="0.722227"
                                 z3="0.033014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.359255"
                                 y3="0.486403"
                                 z3="0.020614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.062605"
                                 y3="-0.514977"
                                 z3="0.040126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.074469"
                                 y3="0.858858"
                                 z3="0.149933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.20624"
                                 y3="1.962796"
                                 z3="-0.023602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.757984"
                                 y3="1.851026"
                                 z3="-0.043214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.118795"
                                 y3="-1.957552"
                                 z3="0.102901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.766816"
                                 y3="0.343098"
                                 z3="0.035017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.524623"
                                 y3="-2.088636"
                                 z3="0.122171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.351531"
                                 y3="-0.939692"
                                 z3="0.088578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.645716"
                                 y3="-0.387565"
                                 z3="-0.459176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.343906"
                                 y3="-1.577306"
                                 z3="-0.775927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.235844"
                                 y3="0.588967"
                                 z3="0.376611">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a19"
                                 x3="5.639677"
                                 y3="-1.786237"
                                 z3="-0.252367">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="5.526152"
                                 y3="0.362621"
                                 z3="0.908124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.232597"
                                 y3="-0.821071"
                                 z3="0.594758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="1.458807"
                                 y3="0.440109"
                                 z3="1.096817">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.344975"
                                 y3="1.920975"
                                 z3="0.059502">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-2.471095"
                                 y3="-2.837709"
                                 z3="0.12339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-5.378769"
                                 y3="1.250445"
                                 z3="0.001737">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.975853"
                                 y3="-3.085666"
                                 z3="0.161759">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-6.441043"
                                 y3="-1.04672"
                                 z3="0.101619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.593984"
                                 y3="-1.554046"
                                 z3="-0.25988">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.881333"
                                 y3="-2.33316"
                                 z3="-1.419948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.712673"
                                 y3="1.522997"
                                 z3="0.604987">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="6.178686"
                                 y3="-2.706874"
                                 z3="-0.501052">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="5.979757"
                                 y3="1.119622"
                                 z3="1.557048">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="7.234386"
                                 y3="-0.989261"
                                 z3="1.003975">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.102376 0.000000 4.359168 4.828668 0.000000 6.335330 5.549301 2.803903 0.000000 4.726003 2.397889 4.218508 3.691995 0.000000 2.852446 2.428834 2.404049 3.740197 2.526219 0.000000 5.526892 3.712287 3.762176 2.415311 1.426822 2.948199 0.000000 3.327726 1.380971 3.650064 4.172456 1.472890 1.393911 2.505542 0.000000 1.932340 2.942475 2.853887 4.978459 3.914501 1.505774 4.451219 2.542944 0.000000 4.007268 3.764797 1.270484 2.441561 2.948400 1.469543 2.610971 2.482751 2.539769 0.000000 5.279649 4.288613 2.442912 1.261116 2.535534 2.596862 1.492581 2.911911 3.963508 1.555888 0.000000 5.584989 2.767462 5.634075 4.870334 1.415979 3.803517 2.457134 2.512544 5.051518 4.363828 3.828420 0.000000 6.889040 4.856696 4.948949 2.871250 2.459191 4.362792 1.414910 3.802301 5.865136 3.912104 2.513041 2.830825 0.000000 6.933471 4.179478 6.478251 5.102247 2.449823 4.975188 2.828290 3.803775 6.327585 5.238991 4.320799 1.412058 2.445319 0.000000 7.500842 5.046755 6.196077 4.281018 2.837361 5.203830 2.451027 4.310176 6.673232 5.061666 3.812082 2.453845 1.410784 1.415972 0.000000 1.848177 4.249796 5.569420 7.836602 6.200668 4.243612 7.075566 4.736436 2.921626 5.408826 6.796446 6.967022 8.458652 8.365767 9.030800 0.000000 2.801664 4.779262 6.901952 9.020944 6.979976 5.351829 8.014490 5.569995 4.181068 6.625891 7.920048 7.523883 9.346166 8.928541 9.754764 1.415374 0.000000 2.858673 5.151156 5.529055 8.049497 6.886920 4.670934 7.604129 5.422682 3.180962 5.627064 7.119176 7.787836 9.012492 9.164065 9.712751 1.414357 2.456167 0.000000 4.127548 6.010830 7.987864 10.235585 8.248091 6.565054 9.285483 6.828049 5.291456 7.808596 9.153914 8.767348 10.625994 10.175693 11.029032 2.444368 1.413079 2.829834 0.000000 4.166377 6.302518 6.841336 9.392100 8.164028 6.021474 8.930479 6.703382 4.542972 6.982390 8.470378 8.987029 10.329951 10.375186 10.985977 2.443016 2.827905 1.413731 2.444835 0.000000 4.673420 6.678333 7.966645 10.405330 8.777474 6.852840 9.697565 7.322656 5.443007 7.966717 9.400939 9.433030 11.075003 10.841949 11.595789 2.826776 2.453125 2.454144 1.414468 1.413644 0.000000 2.458256 3.007379 3.598430 5.628480 4.267129 2.177882 4.937011 2.895912 1.104380 3.267474 4.590390 5.262232 6.316265 6.568556 7.021475 2.808688 3.987596 2.872767 4.925098 4.072457 4.963035 0.000000 2.511131 4.009216 2.339655 4.906530 4.660053 2.134175 4.918261 3.425008 1.099747 2.552910 4.104840 5.913552 6.312233 7.108663 7.281996 3.300271 4.682893 3.198738 5.682003 4.542122 5.629758 1.811614 0.000000 5.388765 2.393703 6.220210 5.823287 2.167456 4.109274 3.442253 2.717693 5.122141 4.966519 4.700457 1.092982 3.923732 2.185884 3.449724 6.614980 6.988678 7.535865 8.187271 8.649502 8.946691 5.209201 6.100126 0.000000 7.596295 5.821876 5.067461 2.529575 3.439668 4.986395 2.159295 4.663417 6.466806 4.232976 2.689096 3.925425 1.094931 3.448700 2.192027 9.183510 10.155360 9.644629 11.432068 10.978483 11.809601 6.971965 6.757343 5.018203 0.000000 7.691321 4.815827 7.552059 6.176606 3.440014 5.938653 3.923390 4.683668 7.222590 6.303278 5.415892 2.173654 3.437468 1.095100 2.179838 9.055207 9.487481 9.919902 10.702780 11.078802 11.443130 7.396639 8.064104 2.517294 4.357730 0.000000 8.582562 6.113480 7.118327 4.946901 3.932190 6.275386 3.443028 5.405009 7.753481 6.039539 4.688585 3.444844 2.176939 2.181439 1.094833 10.123818 10.833592 10.804953 12.108509 12.076856 12.685238 8.099920 8.332530 4.355296 2.532857 2.511514 0.000000 2.216168 1.014649 4.838780 6.022559 3.258518 2.509271 4.457601 1.978372 2.494177 3.957880 4.783006 3.752220 5.694234 5.160610 5.987321 3.273143 3.785334 4.273262 5.051038 5.418867 5.749923 2.562264 3.569560 3.345056 6.603590 5.791954 7.062554 0.000000 2.908977 4.532349 7.227741 9.109563 6.782529 5.472888 7.902611 5.466272 4.531224 6.803559 7.967643 7.173698 9.168956 8.549738 9.458498 2.182645 1.095469 3.448497 2.180400 3.923338 3.445852 4.460242 5.169096 6.556661 10.030598 9.028721 10.512922 3.572035 0.000000 3.016975 5.230789 4.702712 7.338187 6.637324 4.248734 7.171345 5.222613 2.758310 4.978378 6.511310 7.683441 8.580137 9.007223 9.406982 2.187961 3.452138 1.094658 3.924212 2.174183 3.441625 2.548422 2.462100 7.581997 9.115510 9.845136 10.485932 4.465692 4.358757 0.000000 4.972873 6.640377 8.996083 11.156741 8.957643 7.456112 10.071816 7.585090 6.260293 8.750481 10.042317 9.347160 11.375136 10.739249 11.679748 3.434660 2.172073 3.925239 1.095421 3.439968 2.181733 5.893551 6.715354 8.673278 12.226526 11.180633 12.742719 5.707545 2.502372 5.019598 0.000000 5.029910 7.108021 7.119547 9.749011 8.822157 6.591226 9.485712 7.387004 5.109777 7.405940 8.913131 9.714277 10.881562 11.076723 11.610137 3.432858 3.923289 2.171695 3.440008 1.095404 2.180876 4.594838 4.936194 9.441013 11.465261 11.817642 12.692028 6.281422 5.018724 2.491747 4.349416 0.000000 5.768382 7.692341 8.962763 11.433057 9.812521 7.903776 10.741034 8.366242 6.487643 9.000817 10.440847 10.437330 12.113748 11.843163 12.619260 3.921913 3.445101 3.446106 2.180977 2.180558 1.095137 5.950548 6.636766 9.919100 12.849609 12.417494 13.705287 6.783158 4.350221 4.344318 2.515909 2.515427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6774908 0.1317493 0.1143015</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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 9936 LenP2D= 31426.</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= 242 RedAO= T EigKep= 1.61D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.12339694575</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.99982343355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.123573512205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.33263981075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332816377201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.38602381516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053384004411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.48233180438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096307989218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49311412006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010782315680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49580266869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002688548631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49604614200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243473311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49610579938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059657379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49610871851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002919135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624267900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133960484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624258628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624292959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624309379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624311218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624311394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624311407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624311411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.49624311414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1277.49624311</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">1.273409380083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.273419170816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.084032854673e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654450.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197212 IEndB=      197212 NGot=   939524096 MDV=   507043979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043979 LenY=   506984974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.49663160e-01 -2.15588747e+00 6.55980502e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014355284 -0.009196013 -0.029105809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022409902 -0.021169296 0.005742072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033174725 0.078306520 0.027198444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033870714 0.065411114 -0.040063617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011233063 0.007209185 0.002160713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002381256 0.026038105 0.003472263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002300613 0.006899154 -0.001485936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023454436 -0.006781421 -0.003073698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006480574 0.015250637 0.022026632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035530842 -0.074960694 -0.026375133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031066422 -0.061679275 0.039010997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004765527 -0.011938770 0.001969229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009362652 0.006541747 -0.003463004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001210750 -0.011313260 0.001715509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012807152 0.004020563 -0.001983960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006042144 -0.001589564 0.001751926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004699422 -0.008512026 -0.003624401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003218937 0.007647774 0.005980467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004450645 -0.008164452 -0.004002084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013532 0.006817137 0.005884414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011469624 -0.002044122 0.002672612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002565822 -0.003201222 -0.002183124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006674355 -0.006129134 -0.000983524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417605 0.000844540 -0.000369889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866206 0.001252823 -0.000256772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404145 -0.002459117 0.000343645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109852 -0.000422426 -0.000018659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007521474 0.003430032 -0.004124181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003106612 -0.001752480 -0.001348425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201088 0.003156709 0.000620343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001695658 -0.003689240 -0.001215795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001963499 0.002915134 0.002095084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004156689 -0.000738659 0.001033660</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078306520</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018751837</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52405129377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52410958457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058290809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52410661253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002972041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429778847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191175937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429777833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429797902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429816890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429825767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429826681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429826732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429826737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429826741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52429826738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1277.52429827</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.272138580074e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.210776161240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.053447960562e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654450.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197212 IEndB=      197212 NGot=   939524096 MDV=   507043979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043979 LenY=   506984974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-88.115018 -18.821068 -18.775819 -18.763311 -10.012524 -10.004331 -9.996569 -9.958022 -9.953172 -9.953085 -9.943662 -9.940564 -9.938063 -9.935489 -9.934426 -9.934186 -9.927850 -9.927566 -9.925802 -9.925576 -9.922478 -7.715925 -5.738869 -5.733923 -5.725906 -1.005273 -0.974969 -0.946864 -0.817570 -0.802314 -0.772646 -0.744023 -0.714830 -0.712274 -0.695208 -0.672051 -0.644291 -0.624010 -0.576059 -0.568390 -0.564308 -0.559063 -0.543957 -0.505301 -0.497474 -0.479199 -0.469025 -0.430863 -0.430218 -0.429205 -0.423233 -0.416374 -0.406844 -0.401715 -0.395420 -0.390148 -0.387070 -0.378045 -0.371871 -0.365798 -0.354723 -0.351036 -0.346292 -0.337381 -0.330757 -0.326271 -0.322984 -0.320240 -0.302414 -0.268716 -0.266440 -0.254955 -0.245423 -0.236399 -0.224390 -0.214277 -0.203353 -0.150185 -0.090099 -0.061291 -0.057354 -0.054043 -0.029718 -0.014023 0.001907 0.033060 0.048128 0.079663 0.083741 0.097037 0.107234 0.111770 0.114181 0.117559 0.119641 0.126627 0.132171 0.139746 0.142524 0.144271 0.153361 0.162891 0.180564 0.184843 0.186145 0.201150 0.209096 0.218144 0.224654 0.233340 0.236295 0.247267 0.249876 0.253304 0.259573 0.260861 0.271587 0.279524 0.283324 0.287133 0.293921 0.296728 0.311279 0.317935 0.320411 0.324709 0.332348 0.337474 0.342216 0.345713 0.349055 0.350956 0.352801 0.356615 0.365936 0.377905 0.385997 0.390754 0.395170 0.396415 0.396906 0.399804 0.406090 0.411328 0.418862 0.422053 0.425366 0.438274 0.441360 0.446913 0.464682 0.472354 0.489291 0.495409 0.498313 0.509571 0.522122 0.531965 0.549548 0.562775 0.565781 0.580187 0.582882 0.588103 0.601268 0.605529 0.615906 0.640315 0.656337 0.669512 0.675039 0.692999 0.709729 0.718715 0.726311 0.732718 0.739871 0.768357 0.781921 0.817663 0.826954 0.850672 0.861072 0.873784 0.881935 0.897071 0.904012 0.913528 0.939717 0.945148 0.963361 0.978150 0.985086 0.995486 1.018702 1.033175 1.063688 1.066156 1.074620 1.098253 1.104770 1.123154 1.132207 1.151415 1.171262 1.184229 1.205035 1.232371 1.252252 1.279879 1.306403 1.333363 1.463924 1.464993 1.644873 1.670768 1.748770 5.126998 5.166508 5.253910 7.516606 22.244503 22.275718 22.446269 22.518956 22.531099 22.542315 22.553909 22.559133 22.609276 22.617312 22.623074 22.647713 22.673534 22.677890 22.731549 22.754060 22.766625 41.491624 41.529350 41.552969 191.780007</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">121.095953 29.115843 29.116636 29.116934 15.954797 15.954072 15.954448 15.956120 15.952393 15.956204 15.952030 15.952915 15.955564 15.955498 15.953928 15.954129 15.955191 15.955230 15.956247 15.955873 15.956245 18.393063 17.453464 17.461427 17.471791 2.559831 2.564583 2.726401 1.558639 1.545397 1.649298 1.699549 1.684813 1.684867 1.610637 1.747807 1.816892 1.820778 1.577118 1.642031 1.539887 1.676220 1.598317 1.597938 1.298406 1.120284 1.539528 1.415217 1.381613 1.406928 1.387548 1.314613 1.285760 1.406456 1.215295 1.487795 1.653448 1.927388 1.823644 1.925958 1.302384 1.718121 1.225258 1.584483 1.533181 1.685954 1.476671 1.793790 1.777150 1.507739 1.445568 1.309521 1.138788 2.471011 1.702408 1.751314 2.299071 1.991467 1.597039 1.599955 1.402902 1.587974 1.855903 1.885931 2.218450 1.915119 1.928323 1.669300 1.391815 1.370005 1.555970 1.817582 1.294897 1.328763 1.215923 1.240338 1.543801 1.451740 1.848570 1.439825 1.710429 1.435785 1.857515 1.693736 1.335227 0.971086 1.477417 1.261089 1.410469 1.389838 1.338852 1.431977 1.368712 1.644565 1.634794 1.403059 1.493460 1.453105 1.396989 1.629954 1.639683 1.706263 2.054346 1.636561 1.521182 1.717582 1.560776 1.845040 1.640290 1.673557 1.750576 2.008691 1.564717 1.580684 1.588401 1.578684 2.031759 1.833920 1.709561 1.827281 1.988866 1.634440 1.979413 2.170135 2.009293 2.166914 2.080849 2.133676 2.035594 1.647120 2.192000 1.803789 2.531195 1.967363 2.835608 2.900889 2.217352 2.304989 2.069483 1.907499 2.275010 2.189267 1.996322 2.307992 3.350948 3.238922 2.130331 2.206514 2.466897 2.390229 2.581640 2.577101 2.642146 2.607821 2.574275 2.352589 2.531337 2.551710 2.476882 2.531220 2.485261 2.587096 2.587181 2.901559 2.585324 2.837370 2.688595 2.971412 2.980150 2.823776 2.984134 3.052509 2.982784 3.015933 3.091819 2.781346 2.831849 2.967853 2.868740 2.957720 2.633677 2.897651 2.678964 2.943086 2.677023 3.039621 2.882615 2.801843 2.687882 2.810149 2.722378 2.830198 2.906146 2.913891 5.105508 5.155712 5.193873 13.883816 13.841955 13.869953 29.807364 57.413114 57.409351 57.410493 57.407102 57.407159 57.410721 57.404525 57.411495 57.394460 57.395709 57.395526 57.394497 57.396152 57.397394 57.391150 57.381611 57.380485 105.846822 105.843483 105.841595 495.366898</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.272138580074D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3945.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 22:32:33 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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.216273 -0.389605 -0.120632 -0.105471 0.281408 0.162296 0.237473 0.142919 -0.895294 -0.155619 -0.142911 -0.368003 -0.370984 -0.223838 -0.227413 -0.162550 -0.282655 -0.169033 -0.208478 -0.239814 -0.236445 0.298261 0.322426 0.285553 0.280755 0.241842 0.242501 0.378409 0.253373 0.243402 0.237016 0.237424 0.237414</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="72">-10.00433 -9.99657 -9.95802 -9.95317 -9.95308 -9.94366 -9.94056 -9.93806 -9.93549 -9.93443 -9.93419 -9.92785 -9.92757 -9.92580 -9.92558 -9.92248 -7.71593 -5.73887 -5.73392 -5.72591 -1.00527 -0.97497 -0.94686 -0.81757 -0.80231 -0.77265 -0.74402 -0.71483 -0.71227 -0.69521 -0.67205 -0.64429 -0.62401 -0.57606 -0.56839 -0.56431 -0.55906 -0.54396 -0.50530 -0.49747 -0.47920 -0.46903 -0.43086 -0.43022 -0.42921 -0.42323 -0.41637 -0.40684 -0.40171 -0.39542 -0.39015 -0.38707 -0.37805 -0.37187 -0.36580 -0.35472 -0.35104 -0.34629 -0.33738 -0.33076 -0.32627 -0.32298 -0.32024 -0.30241 -0.26872 -0.26644 -0.25495 -0.24542 -0.23640 -0.22439 -0.21428 -0.20335</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.15018 -0.09010 -0.06129 -0.05735 -0.05404 -0.02972 -0.01402 0.00191 0.03306 0.04813 0.07966 0.08374 0.09704 0.10723 0.11177 0.11418 0.11756 0.11964 0.12663 0.13217 0.13975 0.14252 0.14427 0.15336 0.16289 0.18056 0.18484 0.18614 0.20115 0.20910 0.21814 0.22465 0.23334 0.23629 0.24727 0.24988 0.25330 0.25957 0.26086 0.27159 0.27952 0.28332 0.28713 0.29392 0.29673 0.31128 0.31794 0.32041 0.32471 0.33235 0.33747 0.34222 0.34571 0.34905 0.35096 0.35280 0.35662 0.36594 0.37790 0.38600 0.39075 0.39517 0.39641 0.39691 0.39980 0.40609 0.41133 0.41886 0.42205 0.42537 0.43827 0.44136 0.44691 0.46468 0.47235 0.48929 0.49541 0.49831 0.50957 0.52212 0.53196 0.54955 0.56278 0.56578 0.58019 0.58288 0.58810 0.60127 0.60553 0.61591 0.64032 0.65634 0.66951 0.67504 0.69300 0.70973 0.71872 0.72631 0.73272 0.73987 0.76836 0.78192 0.81766 0.82695 0.85067 0.86107 0.87378 0.88193 0.89707 0.90401 0.91353 0.93972 0.94515 0.96336 0.97815 0.98509 0.99549 1.01870 1.03317 1.06369 1.06616 1.07462 1.09825 1.10477 1.12315 1.13221 1.15141 1.17126 1.18423 1.20504 1.23237 1.25225 1.27988 1.30640 1.33336 1.46392 1.46499 1.64487 1.67077 1.74877 5.12700 5.16651 5.25391 7.51661 22.24450 22.27572 22.44627 22.51896 22.53110 22.54232 22.55391 22.55913 22.60928 22.61731 22.62307 22.64771 22.67353 22.67789 22.73155 22.75406 22.76662 41.49162 41.52935 41.55297 191.78001</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">0.74107 1.22730 0.97870 1.00666 1.06994 0.91604 1.79136 1.80522 1.79809 0.21183 0.20972 0.21159 0.61069 0.78691 0.68652 0.39135 0.77104 0.63919 1.13229 0.85943 0.94782 0.89645 1.08384 1.12894 1.24477 0.25483 0.35208 0.48452 1.13257 0.85909 0.98144 0.86574 1.29373 1.10945 0.94840 0.39016 0.24018 0.34252 1.13258 0.85907 0.98393 0.86512 1.26621 1.15999 0.92286 0.35525 0.26348 0.32897 1.17432 0.81376 0.75379 0.45773 0.89659 0.93696 0.78436 -0.19979 -0.17587 0.22227 1.17426 0.81393 0.73618 0.42405 0.88030 0.89831 0.84771 -0.10562 -0.16402 0.28816 1.17433 0.81376 0.75060 0.49030 0.92605 0.90235 0.78732 -0.12329 -0.24861 0.22845 1.17450 0.81365 0.77404 0.40618 0.90795 0.83908 0.76124 -0.04031 0.08678 0.18644 1.17430 0.81411 0.70979 0.86208 0.85966 0.94465 0.84369 0.12589 0.34351 0.17161 1.17457 0.81370 0.78220 0.42546 0.90599 0.87477 0.70330 0.21150 0.09555 0.17792 1.17460 0.81364 0.78742 0.42199 0.90782 0.88615 0.67678 0.26497 0.08689 0.17751 1.17438 0.81399 0.75432 0.56170 0.93495 0.94045 0.73746 0.07090 0.15969 0.22499 1.17440 0.81396 0.75685 0.57043 0.92656 0.95605 0.72228 0.09215 0.15033 0.20857 1.17443 0.81411 0.75852 0.53791 0.92106 0.94333 0.73204 -0.00690 0.11062 0.23524 1.17442 0.81413 0.75671 0.54026 0.94846 0.91240 0.74143 0.14546 -0.04138 0.23715 1.17446 0.81403 0.74733 0.60372 0.82175 0.90813 0.83306 0.04519 0.05419 0.13346 1.17439 0.81411 0.75402 0.53380 0.89524 0.88535 0.83055 0.03415 0.11321 0.22998 1.17438 0.81411 0.75365 0.52708 0.89464 0.89994 0.82226 -0.03097 0.17313 0.13708 1.17443 0.81417 0.75839 0.51412 0.88727 0.90210 0.81017 0.04965 0.15034 0.14647 1.17442 0.81413 0.75630 0.53098 0.88642 0.89589 0.81880 0.04723 0.10070 0.21259 1.17442 0.81419 0.75656 0.52469 0.91103 0.87737 0.81504 0.16447 0.02609 0.16772 0.50444 0.19162 0.50448 0.16827 0.51100 0.19915 0.50935 0.19933 0.51468 0.24442 0.51444 0.24244 0.45221 0.19221 0.51382 0.23835 0.51588 0.23369 0.51502 0.25087 0.51502 0.25029 0.51496 0.24957</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.146781 -0.384979 -0.163295 -0.137463 0.335874 0.206756 0.298757 0.090457 -0.849281 -0.164963 -0.197782 -0.372825 -0.371574 -0.220365 -0.229031 -0.135318 -0.264795 -0.165303 -0.207107 -0.237462 -0.231576 0.303940 0.327250 0.289849 0.291321 0.240898 0.243117 0.355584 0.247827 0.250428 0.234117 0.234690 0.235472</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.44570502e-01 -2.38417652e+00 5.14252264e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6383 -6.0600 1.3071</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4122</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.2144 -141.2723 -131.2125</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.2000 4.4670 4.9518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.0187 -18.0393 -7.9794 12.2000 4.4670 4.9518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.9545 -98.1234 31.6777 30.4248 -84.2839 47.3396 -11.7513 7.2217 7.7735 17.7039</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8439.1584 -2009.4697 -367.6589 350.9565 259.8717 476.8832 -4.6138 44.2276 -23.7314 -1866.7747 -1806.3268 -357.6739 65.0843 -19.3338 84.8221</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">-1277.5242983</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.563E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.349E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.3442593,-13.4117665,-5.9324928,9.0704118,3.3210778,3.6815359</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6445705 -2.3841765 0.5142523</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="1.9874827"
                        y3="-0.13291129"
                        z3="-1.2345294">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005126 0.000005675 0.000003015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030055 -0.000029509 0.000008009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014072 -0.000036639 0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008342 0.000024334 -0.000005372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018598 -0.000008124 -0.000006720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028126 0.000021715 -0.000013183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016876 0.000014099 -0.000006676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022192 0.000011019 0.000036702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031117 0.000006580 -0.000014359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000055826 0.000037375 -0.000011676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015287 -0.000043083 0.000004618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001313 0.000000864 -0.000003833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000013101 -0.000005605 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004554 -0.000001913 0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002858 0.000006192 -0.000002464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004266 0.000006027 0.000000460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000518 0.000000552 0.000001960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006520 -0.000001346 0.000009606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006885 0.000002336 0.000000886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003643 -0.000000293 -0.000002142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007177 0.000000923 0.000005911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005759 0.000002211 0.000005650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007511 -0.000000692 -0.000005147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002584 -0.000002054 0.000001283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001983 0.000001863 -0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000829 -0.000000684 0.000002271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000735 -0.000000011 -0.000001593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012282 -0.000011381 -0.000017125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000216 -0.000003949 -0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004695 0.000002841 0.000003331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002037 -0.000002850 0.000002128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001472 0.000003712 0.000000811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000818 -0.000000185 0.000002537</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.36352543"
                        y3="-1.70592948"
                        z3="0.03948556"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.66603985"
                        y3="3.11260331"
                        z3="-0.03962428"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.46082706"
                        y3="2.8963124"
                        z3="-0.10486972"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.52701782"
                        y3="-0.6720435"
                        z3="0.05532415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.42052907"
                        y3="0.72222728"
                        z3="0.03301387"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.35925502"
                        y3="0.48640255"
                        z3="0.0206137"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.06260539"
                        y3="-0.51497709"
                        z3="0.04012585"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07446871"
                        y3="0.85885811"
                        z3="0.14993329"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20623975"
                        y3="1.96279593"
                        z3="-0.02360154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75798353"
                        y3="1.85102592"
                        z3="-0.04321387"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.11879466"
                        y3="-1.95755223"
                        z3="0.10290105"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.76681567"
                        y3="0.34309785"
                        z3="0.03501652"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.52462345"
                        y3="-2.0886364"
                        z3="0.12217086"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.35153142"
                        y3="-0.93969244"
                        z3="0.08857761"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.64571623"
                        y3="-0.38756457"
                        z3="-0.45917634"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.34390563"
                        y3="-1.57730551"
                        z3="-0.7759268"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.23584392"
                        y3="0.58896745"
                        z3="0.37661059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.63967741"
                        y3="-1.78623731"
                        z3="-0.25236701"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.52615237"
                        y3="0.3626208"
                        z3="0.90812382"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.23259743"
                        y3="-0.82107143"
                        z3="0.59475798"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.45880711"
                        y3="0.44010897"
                        z3="1.09681653"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.34497498"
                        y3="1.92097485"
                        z3="0.05950163"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.47109479"
                        y3="-2.83770854"
                        z3="0.12339007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.3787692"
                        y3="1.25044462"
                        z3="0.00173715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.97585279"
                        y3="-3.08566637"
                        z3="0.16175868"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.44104262"
                        y3="-1.04671986"
                        z3="0.10161888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5939845"
                        y3="-1.55404577"
                        z3="-0.25987963"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88133301"
                        y3="-2.33316039"
                        z3="-1.41994759"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.71267284"
                        y3="1.52299735"
                        z3="0.60498746"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.17868633"
                        y3="-2.7068743"
                        z3="-0.501052"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.97975668"
                        y3="1.11962153"
                        z3="1.55704833"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.2343857"
                        y3="-0.98926144"
                        z3="1.00397462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H12O3S)]</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="1.98748"
                        y3="-0.13291"
                        z3="-1.23453"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.36353"
                        y3="-1.70593"
                        z3="0.03949"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.66604"
                        y3="3.1126"
                        z3="-0.03962"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.46083"
                        y3="2.89631"
                        z3="-0.10487"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.52702"
                        y3="-0.67204"
                        z3="0.05532"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.42053"
                        y3="0.72223"
                        z3="0.03301"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.35926"
                        y3="0.4864"
                        z3="0.02061"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.06261"
                        y3="-0.51498"
                        z3="0.04013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07447"
                        y3="0.85886"
                        z3="0.14993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20624"
                        y3="1.9628"
                        z3="-0.0236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.75798"
                        y3="1.85103"
                        z3="-0.04321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.11879"
                        y3="-1.95755"
                        z3="0.1029"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.76682"
                        y3="0.3431"
                        z3="0.03502"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.52462"
                        y3="-2.08864"
                        z3="0.12217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.35153"
                        y3="-0.93969"
                        z3="0.08858"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.64572"
                        y3="-0.38757"
                        z3="-0.45918"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.34391"
                        y3="-1.57731"
                        z3="-0.77593"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.23584"
                        y3="0.58897"
                        z3="0.37661"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.63968"
                        y3="-1.78624"
                        z3="-0.25237"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.52615"
                        y3="0.36262"
                        z3="0.90812"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.2326"
                        y3="-0.82107"
                        z3="0.59476"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.45881"
                        y3="0.44011"
                        z3="1.09682"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.34498"
                        y3="1.92098"
                        z3="0.0595"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4711"
                        y3="-2.83771"
                        z3="0.12339"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.37877"
                        y3="1.25045"
                        z3="0.00174"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.97585"
                        y3="-3.08567"
                        z3="0.16176"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.44104"
                        y3="-1.04672"
                        z3="0.10162"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.59398"
                        y3="-1.55405"
                        z3="-0.25988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88133"
                        y3="-2.33316"
                        z3="-1.41995"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.71267"
                        y3="1.5230"
                        z3="0.60499"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.17869"
                        y3="-2.70687"
                        z3="-0.50105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.97976"
                        y3="1.11962"
                        z3="1.55705"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.23439"
                        y3="-0.98926"
                        z3="1.00398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C17H12O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</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/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/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-14235.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=000268013-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">000268013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000143 0.000044 0.083336 0.030018</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">-7.946140e-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">1607.6654098014</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.987483"
                                 y3="-0.132911"
                                 z3="-1.234529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.363525"
                                 y3="-1.705929"
                                 z3="0.039486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.66604"
                                 y3="3.112603"
                                 z3="-0.039624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.460827"
                                 y3="2.896312"
                                 z3="-0.10487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.527018"
                                 y3="-0.672043"
                                 z3="0.055324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.420529"
                                 y3="0.722227"
                                 z3="0.033014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.359255"
                                 y3="0.486403"
                                 z3="0.020614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.062605"
                                 y3="-0.514977"
                                 z3="0.040126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.074469"
                                 y3="0.858858"
                                 z3="0.149933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.20624"
                                 y3="1.962796"
                                 z3="-0.023602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.757984"
                                 y3="1.851026"
                                 z3="-0.043214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.118795"
                                 y3="-1.957552"
                                 z3="0.102901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.766816"
                                 y3="0.343098"
                                 z3="0.035017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.524623"
                                 y3="-2.088636"
                                 z3="0.122171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.351531"
                                 y3="-0.939692"
                                 z3="0.088578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.645716"
                                 y3="-0.387565"
                                 z3="-0.459176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.343906"
                                 y3="-1.577306"
                                 z3="-0.775927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.235844"
                                 y3="0.588967"
                                 z3="0.376611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.639677"
                                 y3="-1.786237"
                                 z3="-0.252367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.526152"
                                 y3="0.362621"
                                 z3="0.908124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.232597"
                                 y3="-0.821071"
                                 z3="0.594758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.458807"
                                 y3="0.440109"
                                 z3="1.096817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.344975"
                                 y3="1.920975"
                                 z3="0.059502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.471095"
                                 y3="-2.837709"
                                 z3="0.12339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.378769"
                                 y3="1.250445"
                                 z3="0.001737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.975853"
                                 y3="-3.085666"
                                 z3="0.161759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.441043"
                                 y3="-1.04672"
                                 z3="0.101619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.593984"
                                 y3="-1.554046"
                                 z3="-0.25988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.881333"
                                 y3="-2.33316"
                                 z3="-1.419948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.712673"
                                 y3="1.522997"
                                 z3="0.604987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.178686"
                                 y3="-2.706874"
                                 z3="-0.501052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.979757"
                                 y3="1.119622"
                                 z3="1.557048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.234386"
                                 y3="-0.989261"
                                 z3="1.003975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.102376 0.000000 4.359168 4.828667 0.000000 6.335330 5.549301 2.803903 0.000000 4.726003 2.397889 4.218507 3.691994 0.000000 2.852446 2.428834 2.404049 3.740196 2.526219 0.000000 5.526893 3.712287 3.762175 2.415310 1.426822 2.948199 0.000000 3.327725 1.380971 3.650063 4.172456 1.472890 1.393910 2.505543 0.000000 1.932339 2.942475 2.853887 4.978459 3.914501 1.505775 4.451219 2.542944 0.000000 4.007268 3.764796 1.270484 2.441561 2.948400 1.469544 2.610970 2.482751 2.539769 0.000000 5.279649 4.288613 2.442912 1.261116 2.535534 2.596862 1.492581 2.911911 3.963508 1.555888 0.000000 5.584990 2.767462 5.634074 4.870334 1.415979 3.803517 2.457134 2.512545 5.051519 4.363828 3.828420 0.000000 6.889041 4.856697 4.948949 2.871250 2.459191 4.362792 1.414911 3.802302 5.865136 3.912104 2.513041 2.830825 0.000000 6.933471 4.179478 6.478250 5.102246 2.449822 4.975187 2.828290 3.803775 6.327584 5.238990 4.320799 1.412058 2.445319 0.000000 7.500842 5.046755 6.196076 4.281017 2.837361 5.203830 2.451026 4.310176 6.673232 5.061666 3.812081 2.453845 1.410784 1.415972 0.000000 1.848177 4.249795 5.569420 7.836602 6.200668 4.243611 7.075566 4.736436 2.921625 5.408826 6.796447 6.967022 8.458652 8.365766 9.030799 0.000000 2.801664 4.779262 6.901952 9.020944 6.979977 5.351829 8.014491 5.569995 4.181068 6.625891 7.920049 7.523884 9.346167 8.928541 9.754764 1.415374 0.000000 2.858672 5.151155 5.529056 8.049497 6.886921 4.670934 7.604129 5.422682 3.180961 5.627064 7.119177 7.787836 9.012493 9.164065 9.712750 1.414357 2.456168 0.000000 4.127548 6.010829 7.987863 10.235585 8.248091 6.565054 9.285483 6.828048 5.291455 7.808595 9.153914 8.767348 10.625994 10.175693 11.029031 2.444368 1.413078 2.829833 0.000000 4.166376 6.302517 6.841335 9.392100 8.164027 6.021474 8.930479 6.703381 4.542971 6.982390 8.470378 8.987029 10.329951 10.375185 10.985976 2.443016 2.827906 1.413730 2.444835 0.000000 4.673419 6.678333 7.966644 10.405330 8.777474 6.852840 9.697564 7.322655 5.443006 7.966717 9.400939 9.433029 11.075003 10.841948 11.595788 2.826775 2.453125 2.454143 1.414468 1.413644 0.000000 2.458256 3.007378 3.598430 5.628480 4.267129 2.177882 4.937011 2.895912 1.104380 3.267475 4.590390 5.262232 6.316266 6.568555 7.021474 2.808688 3.987597 2.872767 4.925098 4.072457 4.963034 0.000000 2.511131 4.009215 2.339655 4.906530 4.660053 2.134175 4.918261 3.425008 1.099747 2.552911 4.104841 5.913552 6.312233 7.108663 7.281995 3.300272 4.682894 3.198738 5.682002 4.542121 5.629757 1.811614 0.000000 5.388766 2.393704 6.220210 5.823287 2.167457 4.109274 3.442254 2.717694 5.122142 4.966519 4.700457 1.092983 3.923733 2.185884 3.449723 6.614980 6.988678 7.535865 8.187271 8.649502 8.946691 5.209202 6.100127 0.000000 7.596295 5.821876 5.067461 2.529574 3.439668 4.986395 2.159295 4.663417 6.466806 4.232976 2.689095 3.925425 1.094930 3.448700 2.192027 9.183510 10.155360 9.644629 11.432067 10.978482 11.809601 6.971965 6.757343 5.018204 0.000000 7.691322 4.815827 7.552058 6.176606 3.440014 5.938653 3.923390 4.683668 7.222590 6.303278 5.415892 2.173654 3.437467 1.095100 2.179838 9.055206 9.487482 9.919902 10.702780 11.078802 11.443130 7.396639 8.064104 2.517294 4.357730 0.000000 8.582563 6.113480 7.118327 4.946901 3.932190 6.275386 3.443028 5.405009 7.753482 6.039539 4.688585 3.444844 2.176940 2.181439 1.094834 10.123818 10.833593 10.804953 12.108509 12.076856 12.685238 8.099920 8.332530 4.355296 2.532858 2.511513 0.000000 2.216169 1.014649 4.838779 6.022558 3.258518 2.509271 4.457601 1.978372 2.494177 3.957880 4.783006 3.752220 5.694234 5.160609 5.987320 3.273143 3.785335 4.273262 5.051038 5.418868 5.749923 2.562265 3.569561 3.345055 6.603589 5.791953 7.062554 0.000000 2.908976 4.532349 7.227740 9.109562 6.782529 5.472888 7.902612 5.466272 4.531224 6.803559 7.967643 7.173698 9.168956 8.549738 9.458498 2.182645 1.095469 3.448497 2.180400 3.923338 3.445852 4.460242 5.169096 6.556661 10.030598 9.028721 10.512923 3.572036 0.000000 3.016974 5.230788 4.702712 7.338187 6.637324 4.248734 7.171345 5.222613 2.758310 4.978378 6.511311 7.683441 8.580138 9.007222 9.406982 2.187961 3.452138 1.094658 3.924211 2.174183 3.441624 2.548422 2.462100 7.581997 9.115509 9.845136 10.485932 4.465693 4.358756 0.000000 4.972872 6.640376 8.996083 11.156741 8.957643 7.456112 10.071816 7.585089 6.260292 8.750480 10.042317 9.347160 11.375136 10.739248 11.679747 3.434659 2.172072 3.925238 1.095421 3.439968 2.181733 5.893551 6.715353 8.673278 12.226526 11.180632 12.742719 5.707545 2.502371 5.019597 0.000000 5.029910 7.108021 7.119547 9.749011 8.822157 6.591226 9.485712 7.387004 5.109777 7.405940 8.913131 9.714278 10.881562 11.076723 11.610136 3.432859 3.923290 2.171695 3.440008 1.095404 2.180876 4.594838 4.936194 9.441014 11.465261 11.817642 12.692028 6.281423 5.018724 2.491747 4.349416 0.000000 5.768382 7.692341 8.962763 11.433057 9.812521 7.903776 10.741034 8.366242 6.487643 9.000818 10.440847 10.437331 12.113749 11.843162 12.619260 3.921913 3.445101 3.446106 2.180977 2.180559 1.095138 5.950549 6.636766 9.919100 12.849609 12.417495 13.705288 6.783159 4.350222 4.344317 2.515910 2.515427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H12O3S</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="-1.892431"
                                 y3="-0.046925"
                                 z3="1.142894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.334633"
                                 y3="-1.748408"
                                 z3="-0.187474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.016111"
                                 y3="3.023971"
                                 z3="0.088226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.784662"
                                 y3="2.584783"
                                 z3="0.152372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.573048"
                                 y3="-0.889142"
                                 z3="-0.155288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.583103"
                                 y3="0.665387"
                                 z3="-0.082173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.493915"
                                 y3="0.197484"
                                 z3="-0.071223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.125539"
                                 y3="-0.617445"
                                 z3="-0.137778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.895718"
                                 y3="0.924472"
                                 z3="-0.197585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.463943"
                                 y3="1.83661"
                                 z3="0.026988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.001876"
                                 y3="1.601718"
                                 z3="0.046341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.061771"
                                 y3="-2.214478"
                                 z3="-0.253426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.885831"
                                 y3="-0.05604"
                                 z3="-0.087538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.452953"
                                 y3="-2.455496"
                                 z3="-0.274112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.367765"
                                 y3="-1.377868"
                                 z3="-0.191564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.560929"
                                 y3="-0.138135"
                                 z3="0.353241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.352741"
                                 y3="-1.280699"
                                 z3="0.619445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.067121"
                                 y3="0.914907"
                                 z3="-0.443803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.65781"
                                 y3="-1.365189"
                                 z3="0.084238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.368072"
                                 y3="0.812959"
                                 z3="-0.987649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.167615"
                                 y3="-0.322791"
                                 z3="-0.724604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.306248"
                                 y3="0.575938"
                                 z3="-1.161766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.082069"
                                 y3="2.000153"
                                 z3="-0.064816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.346745"
                                 y3="-3.039088"
                                 z3="-0.311461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.567293"
                                 y3="0.797965"
                                 z3="-0.015717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.824296"
                                 y3="-3.482694"
                                 z3="-0.352934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.445486"
                                 y3="-1.570149"
                                 z3="-0.205925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.609669"
                                 y3="-1.53343"
                                 z3="0.115163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.955137"
                                 y3="-2.096115"
                                 z3="1.233497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.470493"
                                 y3="1.813057"
                                 z3="-0.632583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.26929"
                                 y3="-2.249564"
                                 z3="0.29381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.756616"
                                 y3="1.629005"
                                 z3="-1.606528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.177092"
                                 y3="-0.394567"
                                 z3="-1.143092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C17H12O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6774910 0.1317493 0.1143015</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 9936 LenP2D= 31426.</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= 242 RedAO= T EigKep= 1.61D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 227 227 228 228 228 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.14842633180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.56633723386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.582089097933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.08643533407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.520098100207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.38588778150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299452447425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.45927680463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073389023137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.51848775114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059210946512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52168951813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003201766988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52386698597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002177467834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52410926928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242283310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52414499825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035728975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52416380615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018807901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52416552664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001720490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52425554386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090017216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52426155491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006011049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52425918065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002374262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52426173281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002552163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52426187403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52426187616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52426187623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52426187620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.52426187622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1277.52426188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.272138697491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.210776296454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.053447927286e+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=      197608 IEndB=      197608 NGot=   402653184 MDV=   402531023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531023 LenY=   402472018</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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652608 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= 730000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 9.82D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 3.75D+02 2.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.19D+00 7.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.00D-03 2.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.27D-07 3.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.59D-11 5.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 8.47D-15 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 225.25 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">339.638 -9.313 231.721 12.358 -7.778 104.403</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">557.661 -25.236 640.751 29.816 -15.105 190.080</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">PT3671.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 22:48:54 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-88.11501 -18.82107 -18.77583 -18.76331 -10.01253 -10.00433 -9.99657 -9.95802 -9.95317 -9.95308 -9.94366 -9.94057 -9.93806 -9.93549 -9.93443 -9.93419 -9.92785 -9.92756 -9.92580 -9.92558 -9.92248 -7.71592 -5.73886 -5.73392 -5.72590 -1.00528 -0.97497 -0.94687 -0.81756 -0.80231 -0.77265 -0.74402 -0.71483 -0.71227 -0.69521 -0.67205 -0.64429 -0.62401 -0.57606 -0.56839 -0.56431 -0.55906 -0.54396 -0.50530 -0.49747 -0.47919 -0.46903 -0.43086 -0.43022 -0.42921 -0.42323 -0.41638 -0.40684 -0.40172 -0.39542 -0.39015 -0.38707 -0.37805 -0.37187 -0.36580 -0.35473 -0.35104 -0.34630 -0.33738 -0.33076 -0.32627 -0.32299 -0.32024 -0.30241 -0.26872 -0.26644 -0.25496 -0.24542 -0.23641 -0.22439 -0.21428 -0.20336</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.15019 -0.09010 -0.06129 -0.05735 -0.05405 -0.02972 -0.01402 0.00191 0.03306 0.04812 0.07966 0.08374 0.09704 0.10723 0.11177 0.11418 0.11756 0.11964 0.12662 0.13217 0.13974 0.14252 0.14427 0.15336 0.16288 0.18056 0.18484 0.18612 0.20114 0.20909 0.21814 0.22465 0.23331 0.23628 0.24725 0.24986 0.25329 0.25956 0.26084 0.27154 0.27950 0.28329 0.28713 0.29389 0.29673 0.31128 0.31794 0.32041 0.32471 0.33234 0.33748 0.34220 0.34571 0.34904 0.35095 0.35280 0.35661 0.36594 0.37790 0.38600 0.39075 0.39518 0.39643 0.39691 0.39980 0.40609 0.41133 0.41887 0.42206 0.42537 0.43827 0.44136 0.44693 0.46468 0.47236 0.48929 0.49542 0.49831 0.50957 0.52213 0.53195 0.54955 0.56278 0.56578 0.58020 0.58288 0.58811 0.60127 0.60553 0.61593 0.64032 0.65636 0.66951 0.67504 0.69300 0.70975 0.71871 0.72630 0.73271 0.73987 0.76836 0.78193 0.81768 0.82696 0.85067 0.86108 0.87378 0.88192 0.89707 0.90400 0.91353 0.93971 0.94514 0.96335 0.97814 0.98502 0.99547 1.01869 1.03314 1.06369 1.06617 1.07461 1.09825 1.10476 1.12312 1.13221 1.15141 1.17127 1.18423 1.20504 1.23238 1.25226 1.27984 1.30641 1.33337 1.46393 1.46500 1.64485 1.67078 1.74877 5.12701 5.16651 5.25395 7.51662 22.24450 22.27572 22.44627 22.51896 22.53110 22.54231 22.55391 22.55913 22.60927 22.61731 22.62307 22.64771 22.67353 22.67789 22.73155 22.75406 22.76662 41.49162 41.52934 41.55296 191.78001</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.146846 -0.384979 -0.163295 -0.137449 0.335765 0.206970 0.298917 0.090377 -0.849416 -0.165018 -0.197863 -0.372828 -0.371582 -0.220356 -0.229019 -0.135292 -0.264785 -0.165317 -0.207144 -0.237453 -0.231558 0.303950 0.327264 0.289861 0.291325 0.240889 0.243110 0.355587 0.247802 0.250419 0.234124 0.234684 0.235463</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O 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="21">0.146846 -0.029392 -0.163295 -0.137449 0.335765 0.206970 0.298917 0.090377 -0.218202 -0.165018 -0.197863 -0.082967 -0.080257 0.020533 0.014092 -0.135292 -0.016984 0.085102 0.026981 -0.002768 0.003905</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">-8.27673809e-01 -2.30295807e+00 -6.12417005e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.39638082e+02 -9.31295737e+00 2.31721215e+02 1.23576743e+01 -7.77799820e+00 1.04403382e+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">-7.8656 -2.1833 0.0011 0.0013 0.0016 3.5703 18.5823 22.4314 37.9714</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000042613 0.000004021 -0.000038038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000006061 -0.000002232 -0.000019883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000053839 -0.000001574 -0.000029564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000003833 -0.000004898 0.000004216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000006219 -0.000000936 0.000004614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000003644 0.000010755 0.000000986</array>
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                  </atom>
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                        id="a2"
                        x3="-0.363525"
                        y3="-1.705929"
                        z3="0.039486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.66604"
                        y3="3.112603"
                        z3="-0.039624"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.460827"
                        y3="2.896312"
                        z3="-0.10487"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.527018"
                        y3="-0.672043"
                        z3="0.055324"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.420529"
                        y3="0.722227"
                        z3="0.033014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.359255"
                        y3="0.486403"
                        z3="0.020614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.062605"
                        y3="-0.514977"
                        z3="0.040126"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.074469"
                        y3="0.858858"
                        z3="0.149933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20624"
                        y3="1.962796"
                        z3="-0.023602"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.757984"
                        y3="1.851026"
                        z3="-0.043214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.118795"
                        y3="-1.957552"
                        z3="0.102901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.766816"
                        y3="0.343098"
                        z3="0.035017"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.524623"
                        y3="-2.088636"
                        z3="0.122171"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.351531"
                        y3="-0.939692"
                        z3="0.088578"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.645716"
                        y3="-0.387565"
                        z3="-0.459176"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.343906"
                        y3="-1.577306"
                        z3="-0.775927"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.235844"
                        y3="0.588967"
                        z3="0.376611"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.639677"
                        y3="-1.786237"
                        z3="-0.252367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.526152"
                        y3="0.362621"
                        z3="0.908124"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.232597"
                        y3="-0.821071"
                        z3="0.594758"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.458807"
                        y3="0.440109"
                        z3="1.096817"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.344975"
                        y3="1.920975"
                        z3="0.059502"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.471095"
                        y3="-2.837709"
                        z3="0.12339"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.378769"
                        y3="1.250445"
                        z3="0.001737"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.975853"
                        y3="-3.085666"
                        z3="0.161759"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.441043"
                        y3="-1.04672"
                        z3="0.101619"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.593984"
                        y3="-1.554046"
                        z3="-0.25988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.881333"
                        y3="-2.33316"
                        z3="-1.419948"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.712673"
                        y3="1.522997"
                        z3="0.604987"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.178686"
                        y3="-2.706874"
                        z3="-0.501052"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.979757"
                        y3="1.119622"
                        z3="1.557048"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.234386"
                        y3="-0.989261"
                        z3="1.003975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h1-9,18H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,17,18,12,13,9,16,5,7,6,8,11,10,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33SOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s2s5s6;s1s6;s3s6;s4s7s10;s5;s7;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s9;s9;s12;s13;s14;s15;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
