<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Feb-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="2.31855"
                        y3="0.13328"
                        z3="1.66759"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.17453"
                        y3="0.90094"
                        z3="0.46771"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.65183"
                        y3="-1.04858"
                        z3="2.11574"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.43639"
                        y3="1.25563"
                        z3="2.5414"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.39702"
                        y3="3.88939"
                        z3="0.90712"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.13187"
                        y3="-2.87745"
                        z3="-0.51952"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.58686"
                        y3="3.36997"
                        z3="0.22069"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.52971"
                        y3="-1.52882"
                        z3="-0.21422"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.56139"
                        y3="3.09646"
                        z3="0.49761"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.32788"
                        y3="-1.78177"
                        z3="-0.26322"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.87331"
                        y3="0.17167"
                        z3="-0.07945"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09041"
                        y3="0.62952"
                        z3="0.26645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.02285"
                        y3="1.70964"
                        z3="0.30042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.58765"
                        y3="-0.66973"
                        z3="-0.04178"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.39177"
                        y3="1.47253"
                        z3="0.14909"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.97064"
                        y3="-0.88791"
                        z3="-0.18554"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.69764"
                        y3="-0.08168"
                        z3="0.72244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.32608"
                        y3="-0.06521"
                        z3="-0.21622"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.46839"
                        y3="1.04104"
                        z3="0.36449"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.08496"
                        y3="-1.35741"
                        z3="0.28115"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.01011"
                        y3="-0.39527"
                        z3="-0.83989"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.1964"
                        y3="0.30182"
                        z3="0.82223"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.83613"
                        y3="-0.65653"
                        z3="-1.38262"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.61496"
                        y3="0.88629"
                        z3="-0.40528"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.23628"
                        y3="-1.51421"
                        z3="-0.48786"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.5690"
                        y3="0.07616"
                        z3="0.69111"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.21028"
                        y3="-0.87771"
                        z3="-1.50597"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.23485"
                        y3="-0.54878"
                        z3="-1.67343"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.07765"
                        y3="-0.51271"
                        z3="-0.47121"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.09302"
                        y3="2.3189"
                        z3="0.20985"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.32805"
                        y3="-1.9084"
                        z3="-0.38833"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.16559"
                        y3="2.04307"
                        z3="0.69632"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.47478"
                        y3="-2.23746"
                        z3="0.53519"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.80293"
                        y3="0.75452"
                        z3="1.73153"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.16494"
                        y3="-0.93602"
                        z3="-2.19294"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.20722"
                        y3="1.75901"
                        z3="-0.67922"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.52742"
                        y3="-2.50879"
                        z3="-0.82487"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.24392"
                        y3="0.35955"
                        z3="1.49822"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.6061"
                        y3="-1.33526"
                        z3="-2.41198"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.53506"
                        y3="-1.59682"
                        z3="-1.81297"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.08247"
                        y3="-0.12471"
                        z3="-2.67963"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.09803"
                        y3="-0.02404"
                        z3="-1.23602"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.14792"
                        y3="-0.68684"
                        z3="-0.57027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C19H14N2O7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.27749999999975</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/C19H14N2O7S/c1-13-7-9-16(10-8-13)29(26,27)28-19-17(20(22)23)11-15(12-18(19)21(24)25)14-5-3-2-4-6-14/h2-12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,22,23,24,25,19,20,15,16,21,18,11,17,13,14,12,9,10,5,7,6,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(20,21)(22,23,24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:43SOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5s7;s6s8;;s2;s9s12;s10s12;s11s13;s11s14;s1;s11;s17;s17;;s18;s18;s19s21;s20s21;s22;s23;s21;s26s27;s15;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;/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-18486.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=000262321.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">000262321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 5 6 7 8 9 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 3 4 17 12 9 10 9 10 13 14 15 16 18 13 14 15 16 30 31 19 20 22 23 24 32 25 33 24 25 28 26 34 27 35 36 37 29 38 29 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.827 1.429 1.4273 1.6857 1.3093 1.2226 1.2156 1.2124 1.2291 1.4748 1.4574 1.4058 1.396 1.4783 1.4273 1.4249 1.3975 1.4074 1.1008 1.1001 1.4081 1.4044 1.4038 1.4037 1.3896 1.0981 1.3934 1.1006 1.4098 1.4053 1.4894 1.3972 1.0893 1.3973 1.0887 1.0897 1.0897 1.3987 1.0896 1.3987 1.0894 1.0991 1.1025 1.1008 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 2 3 3 4 1 5 5 7 6 6 8 15 15 16 2 2 13 9 9 12 10 10 12 11 11 13 11 11 14 1 1 19 11 11 22 17 17 24 17 17 25 24 24 25 18 18 26 18 18 27 19 19 21 20 20 21 22 22 29 23 23 29 21 21 21 40 40 41 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">3 4 17 4 17 17 12 7 13 13 8 14 14 16 18 18 13 14 14 12 15 15 12 16 16 13 30 30 14 31 31 19 20 20 22 23 23 24 32 32 25 33 33 25 28 28 26 34 34 27 35 35 21 36 36 21 37 37 29 38 38 29 39 39 40 41 42 41 42 42 27 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">105.1479 97.0865 101.3989 119.7937 116.8768 112.0868 128.2304 125.2758 116.1543 118.5498 124.3137 118.8317 116.8188 119.5515 119.9957 120.4511 118.0744 124.0159 117.852 120.6879 118.719 120.5931 120.6249 118.9134 120.421 120.6724 120.1468 119.1807 120.6609 120.5311 118.8072 119.2542 121.1761 119.5687 119.9302 120.0978 119.972 120.2419 119.9882 119.7697 120.2338 120.0612 119.7032 119.4891 119.7831 120.7264 119.8296 120.1479 120.0209 119.8274 120.1739 119.9972 120.217 119.901 119.8808 120.2423 119.6129 120.1411 120.2137 119.8009 119.9854 120.2152 119.8152 119.9696 113.1993 110.9445 111.9182 106.7784 106.907 106.7192 119.9421 120.0239 120.0341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">3 4 17 2 2 3 3 4 4 1 1 5 5 7 7 6 6 8 8 16 16 18 18 15 15 18 18 15 15 16 16 2 2 14 14 2 2 13 13 9 9 12 12 10 10 12 12 1 1 20 20 1 1 19 19 11 11 23 23 11 11 22 22 17 17 32 32 17 17 33 33 25 25 28 28 24 24 28 28 24 24 24 25 25 25 18 18 34 34 18 18 35 35 22 22 38 38 23 23 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">2 2 2 17 17 17 17 17 17 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 28 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">12 12 12 19 20 19 20 19 20 13 14 12 15 12 15 12 16 12 16 13 30 13 30 14 31 14 31 22 23 22 23 9 15 9 15 10 16 10 16 11 30 11 30 11 31 11 31 24 32 24 32 25 33 25 33 26 34 26 34 27 35 27 35 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 37 40 41 42 40 41 42 29 38 29 38 29 39 29 39 27 43 27 43 26 43 26 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">14.0044 -109.5262 136.1689 72.5961 -107.0359 -173.761 6.6069 -29.9737 150.3942 127.3181 -55.507 -158.9342 20.9813 22.6091 -157.4754 179.7417 -2.5682 -2.3397 175.3504 -1.433 178.5027 179.0422 -1.0221 1.1633 -178.5222 -179.3141 1.0004 -57.8619 122.1436 122.6176 -57.3769 2.6471 -177.2668 -174.7046 5.3816 -5.1642 177.1807 172.0165 -5.6386 178.1645 -1.7718 -1.92 178.1437 -175.2404 4.4505 2.4545 -177.8546 179.4962 -0.3245 -0.8658 179.3135 -179.3396 1.1484 1.0295 -178.4825 -179.9577 -0.4224 0.0368 179.5721 -179.9938 -0.4386 0.0117 179.5669 0.3768 179.9909 -179.8021 -0.1881 -0.7052 179.9995 178.8086 -0.4868 -0.0453 -179.6594 179.5234 -0.0907 0.2091 179.5007 -179.3555 -0.0639 170.5342 -69.4441 49.6366 -9.9025 110.1192 -130.8001 -0.0547 179.887 -179.5906 0.351 -0.0426 179.9063 -179.5985 0.3504 0.024 -179.9787 -179.9175 0.0798 0.0248 -179.9725 -179.924 0.0787</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 21321 NPrTT= 110396 LenC2= 16648 LenP2D= 50484.</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= 326 RedAO= T EigKep= 3.23D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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 29 out of a maximum of 229</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="123">0.00150 0.00244 0.00524 0.00632 0.00851 0.01526 0.01574 0.01606 0.01675 0.01738 0.01761 0.01899 0.01999 0.02005 0.02038 0.02050 0.02059 0.02066 0.02071 0.02079 0.02085 0.02089 0.02099 0.02105 0.02106 0.02108 0.02112 0.02117 0.02118 0.02123 0.02139 0.02158 0.02408 0.07147 0.07327 0.07853 0.08910 0.09260 0.10761 0.10896 0.14708 0.15435 0.15883 0.15990 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16033 0.16401 0.19185 0.21325 0.21977 0.22002 0.22017 0.22752 0.23196 0.23449 0.23669 0.24040 0.24631 0.24870 0.24993 0.25002 0.25023 0.25072 0.25299 0.26863 0.27325 0.27933 0.30842 0.32800 0.33316 0.33426 0.33590 0.33600 0.33651 0.33779 0.33864 0.33976 0.34749 0.34845 0.34852 0.34861 0.34882 0.34912 0.34947 0.34988 0.35443 0.36192 0.37556 0.40349 0.40837 0.41560 0.41629 0.41748 0.42110 0.44037 0.44532 0.44554 0.45164 0.45298 0.45571 0.45626 0.45886 0.45952 0.46271 0.47319 0.47997 0.55106 0.61288 0.69391 0.86118 0.92335 0.94677 0.98546 1.06159</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.75608209D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00130406 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000124 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">3.96889 3.06857 3.06162 3.52537 2.55162 2.44745 2.43823 2.42700 2.43471 2.80614 2.81165 2.68551 2.67900 2.80783 2.72307 2.72606 2.64437 2.65466 2.06601 2.06578 2.65736 2.65198 2.69042 2.68981 2.66339 2.06777 2.66821 2.06778 2.68762 2.68418 2.86494 2.66355 2.07067 2.66374 2.07040 2.07076 2.06970 2.67319 2.06956 2.67309 2.06961 2.08350 2.09138 2.08787 2.06974 1.82758 1.88545 1.70606 2.09835 1.97379 1.92445 1.99317 2.17718 2.03471 2.07080 2.15885 2.05118 2.07222 2.04944 2.11531 2.11843 2.10864 2.17640 1.99773 2.09808 2.03471 2.15027 2.12567 2.02174 2.13565 2.11097 2.11279 2.05925 2.12180 2.11259 2.04822 2.04142 2.07058 2.17119 2.10600 2.11150 2.06568 2.04401 2.11175 2.12736 2.04062 2.12216 2.12037 2.07377 2.09981 2.10951 2.10850 2.09495 2.07913 2.10863 2.09475 2.07936 2.11669 2.07802 2.08847 2.11985 2.07449 2.08879 2.09861 2.08871 2.09582 2.09855 2.08894 2.09567 1.95004 1.93303 1.94364 1.87811 1.88735 1.86833 2.08640 2.09844 2.09834 0.65391 -1.60208 2.68582 1.74415 -1.39654 -2.62487 0.51762 -0.21989 2.92261 1.85380 -1.25523 -2.54142 0.61685 0.63256 -2.49236 2.81626 -0.34185 -0.36994 2.75514 -0.01139 3.10988 3.12949 -0.03242 0.00576 3.10991 -3.13512 -0.03097 -0.48754 2.65860 2.65331 -0.48374 0.07570 -3.08372 -3.09530 0.02846 -0.08227 3.07692 3.09004 -0.03395 3.11768 -0.00420 -0.00669 -3.12857 -3.10679 0.07092 0.01818 -3.08730 3.12081 -0.00850 -0.02173 3.13213 -3.11747 0.03325 0.02509 -3.10738 -3.13601 -0.03214 0.00115 3.10503 3.13719 -0.03653 0.00004 3.10950 0.01017 -3.13399 3.13936 -0.00479 -0.01709 3.13580 3.11539 -0.01491 -0.00351 3.14066 3.12383 -0.01518 0.00713 3.13734 -3.12014 0.01007 2.94277 -1.24686 0.83014 -0.21336 1.88019 -2.32599 -0.00154 3.13016 -3.10575 0.02595 -0.00084 3.13235 -3.11059 0.02260 0.00072 -3.14135 -3.13094 0.01017 0.00046 -3.14065 -3.13269 0.00938</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="219">-0.00043 0.00002 0.00015 -0.00008 0.00012 -0.00004 0.00017 -0.00006 -0.00018 0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00006 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00035 0.00055 -0.00038 -0.00010 0.00010 0.00012 -0.00017 0.00001 0.00001 -0.00002 0.00003 -0.00011 0.00008 0.00008 -0.00002 -0.00006 0.00008 -0.00021 0.00013 -0.00001 0.00009 -0.00007 -0.00008 0.00014 -0.00006 -0.00004 -0.00009 0.00013 -0.00005 -0.00006 0.00011 0.00002 -0.00003 0.00001 -0.00004 -0.00003 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00007 -0.00003 -0.00006 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00008 0.00009 -0.00008 0.00005 0.00003 0.00004 -0.00002 -0.00003 0.00089 0.00090 0.00076 0.00160 0.00159 0.00105 0.00104 0.00113 0.00112 -0.00133 -0.00122 0.00033 0.00032 0.00039 0.00039 -0.00089 -0.00078 -0.00096 -0.00085 0.00000 -0.00006 -0.00001 -0.00007 0.00006 0.00000 0.00007 0.00001 -0.00083 -0.00074 -0.00084 -0.00075 0.00005 0.00006 -0.00005 -0.00005 0.00012 0.00000 0.00023 0.00011 0.00000 0.00006 0.00000 0.00006 -0.00023 -0.00017 -0.00012 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00009 0.00001 0.00000 -0.00008 -0.00007 -0.00008 0.00002 0.00002 0.00003 0.00006 0.00003 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 -0.00023 -0.00026 0.00000 0.00003 0.00021 0.00024 -0.00386 -0.00402 -0.00398 -0.00407 -0.00423 -0.00419 -0.00001 -0.00003 0.00007 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="219">3.96846 3.06859 3.06177 3.52529 2.55174 2.44741 2.43840 2.42694 2.43453 2.80616 2.81162 2.68553 2.67899 2.80788 2.72301 2.72603 2.64437 2.65467 2.06600 2.06578 2.65734 2.65199 2.69043 2.68979 2.66342 2.06777 2.66819 2.06779 2.68761 2.68421 2.86493 2.66355 2.07067 2.66375 2.07040 2.07076 2.06970 2.67319 2.06956 2.67309 2.06961 2.08352 2.09141 2.08783 2.06974 1.82724 1.88600 1.70569 2.09825 1.97389 1.92457 1.99300 2.17719 2.03472 2.07078 2.15888 2.05107 2.07230 2.04952 2.11529 2.11837 2.10871 2.17619 1.99787 2.09807 2.03479 2.15020 2.12559 2.02188 2.13560 2.11094 2.11270 2.05938 2.12175 2.11253 2.04832 2.04144 2.07055 2.17120 2.10597 2.11147 2.06574 2.04400 2.11177 2.12735 2.04062 2.12220 2.12033 2.07378 2.09984 2.10948 2.10845 2.09492 2.07921 2.10859 2.09469 2.07946 2.11669 2.07802 2.08847 2.11984 2.07450 2.08879 2.09860 2.08875 2.09579 2.09853 2.08898 2.09564 1.95005 1.93295 1.94373 1.87803 1.88739 1.86835 2.08644 2.09843 2.09831 0.65480 -1.60118 2.68658 1.74576 -1.39495 -2.62382 0.51866 -0.21876 2.92373 1.85247 -1.25645 -2.54110 0.61717 0.63295 -2.49197 2.81537 -0.34263 -0.37090 2.75429 -0.01139 3.10983 3.12948 -0.03249 0.00581 3.10991 -3.13505 -0.03096 -0.48838 2.65786 2.65246 -0.48449 0.07575 -3.08367 -3.09536 0.02841 -0.08215 3.07692 3.09027 -0.03385 3.11768 -0.00414 -0.00669 -3.12851 -3.10702 0.07074 0.01806 -3.08736 3.12079 -0.00852 -0.02175 3.13213 -3.11747 0.03324 0.02508 -3.10739 -3.13592 -0.03213 0.00115 3.10494 3.13712 -0.03661 0.00006 3.10952 0.01020 -3.13393 3.13939 -0.00474 -0.01707 3.13578 3.11541 -0.01492 -0.00354 3.14061 3.12360 -0.01544 0.00712 3.13736 -3.11993 0.01031 2.93892 -1.25088 0.82616 -0.21743 1.87596 -2.33019 -0.00155 3.13013 -3.10569 0.02600 -0.00087 3.13234 -3.11060 0.02260 0.00073 -3.14136 -3.13091 0.01018 0.00047 -3.14062 -3.13270 0.00939</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">0.000055 0.000010 0.006728 0.001304</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.880700e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 5 6 7 8 9 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 3 4 17 12 9 10 9 10 13 14 15 16 18 13 14 15 16 30 31 19 20 22 23 24 32 25 33 24 25 28 26 34 27 35 36 37 29 38 29 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">2.1002 1.6238 1.6201 1.8655 1.3503 1.2951 1.2903 1.2843 1.2884 1.4849 1.4879 1.4211 1.4177 1.4858 1.441 1.4426 1.3993 1.4048 1.0933 1.0932 1.4062 1.4034 1.4237 1.4234 1.4094 1.0942 1.412 1.0942 1.4222 1.4204 1.5161 1.4095 1.0958 1.4096 1.0956 1.0958 1.0952 1.4146 1.0952 1.4145 1.0952 1.1025 1.1067 1.1049 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 2 2 3 3 4 1 5 5 7 6 6 8 15 15 16 2 2 13 9 9 12 10 10 12 11 11 13 11 11 14 1 1 19 11 11 22 17 17 24 17 17 25 24 24 25 18 18 26 18 18 27 19 19 21 20 20 21 22 22 29 23 23 29 21 21 21 40 40 41 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">3 4 17 4 17 17 12 7 13 13 8 14 14 16 18 18 13 14 14 12 15 15 12 16 16 13 30 30 14 31 31 19 20 20 22 23 23 24 32 32 25 33 33 25 28 28 26 34 34 27 35 35 21 36 36 21 37 37 29 38 38 29 39 39 40 41 42 41 42 42 27 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">104.7127 108.0282 97.7502 120.2267 113.0899 110.2627 114.2003 124.7431 116.5802 118.648 123.6932 117.5238 118.7297 117.4242 121.1985 121.3772 120.8159 124.6988 114.4617 120.211 116.58 123.2016 121.7918 115.8372 122.3639 120.9498 121.0537 117.9866 121.5702 121.0426 117.3542 116.9648 118.6354 124.3999 120.6651 120.9798 118.3546 117.1131 120.9941 121.8889 116.9188 121.5907 121.4884 118.8185 120.3105 120.8659 120.8079 120.0319 119.1255 120.8155 120.0205 119.1388 121.2771 119.062 119.6607 121.4585 118.8594 119.679 120.2417 119.6744 120.0815 120.2382 119.6872 120.0728 111.7293 110.7547 111.3625 107.608 108.137 107.0473 119.542 120.232 120.226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">3 4 17 2 2 3 3 4 4 1 1 5 5 7 7 6 6 8 8 16 16 18 18 15 15 18 18 15 15 16 16 2 2 14 14 2 2 13 13 9 9 12 12 10 10 12 12 1 1 20 20 1 1 19 19 11 11 23 23 11 11 22 22 17 17 32 32 17 17 33 33 25 25 28 28 24 24 28 28 24 24 24 25 25 25 18 18 34 34 18 18 35 35 22 22 38 38 23 23 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 1 1 1 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">2 2 2 17 17 17 17 17 17 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 28 28 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">12 12 12 19 20 19 20 19 20 13 14 12 15 12 15 12 16 12 16 13 30 13 30 14 31 14 31 22 23 22 23 9 15 9 15 10 16 10 16 11 30 11 30 11 31 11 31 24 32 24 32 25 33 25 33 26 34 26 34 27 35 27 35 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 37 40 41 42 40 41 42 29 38 29 38 29 39 29 39 27 43 27 43 26 43 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">37.4662 -91.7924 153.886 99.9326 -80.0159 -150.394 29.6575 -12.5985 167.453 106.2152 -71.9193 -145.6128 35.343 36.2427 -142.8015 161.3596 -19.5867 -21.1958 157.8579 -0.6525 178.1832 179.3066 -1.8577 0.3298 178.1846 -179.6292 -1.7745 -27.9342 152.3263 152.0233 -27.7162 4.3372 -176.6843 -177.3478 1.6307 -4.7139 176.2944 177.0462 -1.9455 178.6297 -0.2408 -0.3832 -179.2537 -178.0062 4.0632 1.0416 -176.889 178.8095 -0.4871 -1.2453 179.4581 -178.618 1.9049 1.4376 -178.0395 -179.6802 -1.8413 0.066 177.9049 179.7475 -2.0932 0.0022 178.1615 0.5824 -179.5644 179.8723 -0.2745 -0.9791 179.6678 178.4987 -0.8544 -0.2013 179.9464 178.9825 -0.8699 0.4082 179.7561 -178.7708 0.5771 168.6084 -71.4398 47.5635 -12.2248 107.727 -133.2697 -0.0883 179.345 -177.9466 1.4868 -0.0482 179.4702 -178.2235 1.2949 0.0412 -179.9861 -179.3898 0.5829 0.0265 -179.9462 -179.4901</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.318555"
                                 y3="0.133281"
                                 z3="1.667594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.174528"
                                 y3="0.900943"
                                 z3="0.46771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.651829"
                                 y3="-1.048583"
                                 z3="2.115736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.436394"
                                 y3="1.255629"
                                 z3="2.541396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.397019"
                                 y3="3.889392"
                                 z3="0.907124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.131866"
                                 y3="-2.877452"
                                 z3="-0.519516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.586864"
                                 y3="3.369971"
                                 z3="0.220687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.529706"
                                 y3="-1.528822"
                                 z3="-0.214215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.561388"
                                 y3="3.096462"
                                 z3="0.49761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.327883"
                                 y3="-1.781769"
                                 z3="-0.263222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.873313"
                                 y3="0.171668"
                                 z3="-0.079447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.09041"
                                 y3="0.629524"
                                 z3="0.26645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.022853"
                                 y3="1.70964"
                                 z3="0.300419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.587652"
                                 y3="-0.669725"
                                 z3="-0.041784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.391767"
                                 y3="1.472525"
                                 z3="0.14909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.970635"
                                 y3="-0.88791"
                                 z3="-0.185537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.697644"
                                 y3="-0.081681"
                                 z3="0.722436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.326079"
                                 y3="-0.065209"
                                 z3="-0.21622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.468389"
                                 y3="1.041038"
                                 z3="0.364485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.084964"
                                 y3="-1.357414"
                                 z3="0.281152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.010113"
                                 y3="-0.395267"
                                 z3="-0.839889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.196398"
                                 y3="0.301821"
                                 z3="0.822234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.836129"
                                 y3="-0.656527"
                                 z3="-1.382621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.614956"
                                 y3="0.886285"
                                 z3="-0.405277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.236283"
                                 y3="-1.514211"
                                 z3="-0.487858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.569002"
                                 y3="0.076163"
                                 z3="0.691107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.210279"
                                 y3="-0.877705"
                                 z3="-1.505973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.234854"
                                 y3="-0.548776"
                                 z3="-1.673434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.077647"
                                 y3="-0.512714"
                                 z3="-0.471208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.093025"
                                 y3="2.318901"
                                 z3="0.209848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.328046"
                                 y3="-1.908398"
                                 z3="-0.388328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.165591"
                                 y3="2.043073"
                                 z3="0.696318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.474775"
                                 y3="-2.237458"
                                 z3="0.535192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.802933"
                                 y3="0.754522"
                                 z3="1.731525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.164944"
                                 y3="-0.936019"
                                 z3="-2.192939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.207221"
                                 y3="1.759009"
                                 z3="-0.67922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.52742"
                                 y3="-2.508787"
                                 z3="-0.824869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.24392"
                                 y3="0.359549"
                                 z3="1.498218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.606102"
                                 y3="-1.335264"
                                 z3="-2.411982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.535056"
                                 y3="-1.596823"
                                 z3="-1.812969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.082468"
                                 y3="-0.124705"
                                 z3="-2.679633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.098031"
                                 y3="-0.024041"
                                 z3="-1.23602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.147916"
                                 y3="-0.686835"
                                 z3="-0.570268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.27749999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14N2O7S/c1-13-7-9-16(10-8-13)29(26,27)28-19-17(20(22)23)11-15(12-18(19)21(24)25)14-5-3-2-4-6-14/h2-12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,22,23,24,25,19,20,15,16,21,18,11,17,13,14,12,9,10,5,7,6,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(20,21)(22,23,24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:43SOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s5s7;s6s8;;s2;s9s12;s10s12;s11s13;s11s14;s1;s11;s17;s17;;s18;s18;s19s21;s20s21;s22;s23;s21;s26s27;s15;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.826971 0.000000 1.429041 2.597009 0.000000 1.427263 2.453219 2.471057 0.000000 5.337806 3.966959 5.927884 4.929768 0.000000 4.455617 4.117954 3.670270 5.748696 7.030369 0.000000 3.945688 2.549994 4.924325 3.643747 2.162588 6.332043 0.000000 2.631744 2.548515 2.382061 4.021025 6.259406 2.161674 5.007621 0.000000 4.294575 2.799036 4.969714 4.068467 1.222587 6.075087 1.212426 5.125682 0.000000 3.370199 2.906547 2.819545 4.640850 6.042108 1.215556 5.180894 1.229131 5.016653 0.000000 5.478058 4.149246 5.175399 6.019699 4.119980 4.123873 4.721445 4.721907 3.772587 3.754643 0.000000 2.830649 1.309291 3.044881 3.457185 3.569934 3.594209 2.823268 2.741217 2.522110 2.503968 2.841448 0.000000 3.939427 2.347437 4.249364 4.146624 2.293340 4.744214 2.313924 4.155483 1.474825 3.785778 2.435951 1.427324 0.000000 3.465953 2.414925 3.132683 4.418672 4.726632 2.304350 4.215154 2.291503 3.804708 1.457354 2.435900 1.424888 2.442925 0.000000 5.127042 3.625836 5.155032 5.392709 2.721284 4.947372 3.532375 4.951568 2.471624 4.261095 1.405825 2.453705 1.397515 2.807223 0.000000 4.782685 3.676789 4.294638 5.608282 4.934122 2.729632 4.983510 3.558648 4.281108 2.467429 1.395990 2.458077 2.807438 1.407449 2.420946 0.000000 1.685651 2.719660 2.657356 2.586071 6.462130 4.901421 4.673607 2.769745 5.318881 3.900911 6.624551 3.881120 5.066559 4.392447 6.310722 5.796879 0.000000 6.909364 5.626534 6.491566 7.421597 5.047788 5.058866 6.010687 6.035925 4.967758 4.960660 1.478292 4.319319 3.785275 3.791003 2.497927 2.495174 8.078458 0.000000 2.672808 3.298455 3.920001 2.985631 6.542980 6.107239 4.528890 3.946509 5.435177 5.050351 7.406313 4.578384 5.532167 5.353066 6.877086 6.744212 1.408075 8.882774 0.000000 2.695291 3.688579 3.062878 3.828117 7.613997 4.553377 5.881201 2.608469 6.439911 3.819958 7.133424 4.624055 5.957935 4.733978 7.069232 6.091676 1.404366 8.524249 2.430336 0.000000 4.493822 5.174249 5.306334 5.189414 8.733611 6.632329 6.686813 4.663739 7.560800 5.877301 8.933921 6.284152 7.429236 6.651526 8.663620 8.022669 2.808328 10.360249 2.427015 2.426656 0.000000 7.564229 6.408848 7.098940 7.881928 5.226199 6.128422 6.574308 7.047408 5.422058 6.003103 2.495334 5.146591 4.435394 4.788629 3.112816 3.582821 8.902866 1.403764 9.703818 9.444020 11.350527 0.000000 7.817743 6.479000 7.381450 8.481972 6.142946 5.273286 6.942056 6.530691 5.991127 5.402429 2.497362 5.186059 4.792958 4.455062 3.585235 3.114098 8.808348 1.403673 9.618116 9.101938 10.862954 2.430969 0.000000 3.966115 4.525453 5.079921 4.350006 7.740080 6.870570 5.642893 4.749580 6.621730 5.923836 8.524527 5.750508 6.725803 6.405126 8.047274 7.793410 2.425857 9.988256 1.389639 2.801115 1.409756 10.896502 10.609460 0.000000 3.984136 4.821196 4.454640 4.968679 8.668656 5.538633 6.780440 3.716693 7.472780 4.920817 8.293041 5.791221 7.084587 5.901725 8.216656 7.240395 2.425771 9.675338 2.800973 1.393376 1.405267 10.670293 10.148384 2.431583 0.000000 8.941222 7.790534 8.418829 9.268865 6.429369 7.185135 7.891570 8.305700 6.726892 7.206225 3.776373 6.516034 5.794882 6.072069 4.437668 4.779427 10.267907 2.423620 11.084298 10.757797 12.680707 1.397196 2.800006 12.259983 11.970130 0.000000 9.156125 7.848209 8.657870 9.782498 7.191364 6.474503 8.199101 7.874005 7.191545 6.716348 3.777764 6.547215 6.071803 5.813866 4.779524 4.440522 10.186579 2.423597 11.009729 10.460209 12.248036 2.799961 1.397292 12.006639 11.509365 2.421922 0.000000 5.983115 6.588910 6.765928 6.636708 10.043199 7.811711 7.946071 5.969801 8.875955 7.156481 10.258405 7.668835 8.785571 7.991778 10.003953 9.331124 4.297700 11.662439 3.786020 3.794220 1.489414 12.707789 12.074966 2.508324 2.516335 14.018846 13.450198 0.000000 9.658178 8.424867 9.120482 10.135078 7.317641 7.337451 8.619669 8.670931 7.511750 7.516358 4.277649 7.118309 6.495752 6.506081 5.126735 5.128738 10.849768 2.799358 11.680046 11.219779 13.093479 2.423955 2.423996 12.769640 12.354600 1.398739 1.398672 14.362950 0.000000 6.015576 4.504343 6.122581 6.094353 2.414347 6.025157 3.827068 6.029465 2.663943 5.361147 2.177745 3.445707 2.159864 3.907953 1.100821 3.420486 7.220715 2.717708 7.670191 8.064980 9.556975 2.977886 3.798360 8.846451 9.195483 4.164601 4.783263 10.882803 4.935493 0.000000 5.475963 4.570910 4.780065 6.426059 6.013267 2.404055 6.060427 3.880289 5.380947 2.661888 2.172418 3.446273 3.907442 2.164111 3.423962 1.100119 6.393718 2.723803 7.446974 6.471359 8.486364 3.818111 2.974270 8.420322 7.575247 4.805140 4.169315 9.744184 4.951112 4.337403 0.000000 2.828820 3.209857 4.229904 2.648491 5.864807 6.645145 3.846319 4.531599 4.847004 5.502557 7.324625 4.505158 5.214198 5.522444 6.604841 6.857230 2.175830 8.796933 1.098123 3.426686 3.421651 9.523374 9.625009 2.156926 3.899093 10.913306 11.001805 4.664095 11.589028 7.280126 7.678405 0.000000 2.870467 3.891690 2.689735 4.159897 7.836517 3.811805 6.315236 2.201606 6.689000 3.278421 6.817616 4.582832 5.988602 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11.661901 11.025078 12.748488 3.889404 2.157098 12.582385 11.999015 3.409203 1.089444 13.882942 2.159988 5.706893 4.767119 11.709144 10.541531 4.978682 2.483270 13.295046 12.293024 4.309161 0.000000 6.505341 7.203933 7.095608 7.286517 10.829563 7.880021 8.779645 6.214891 9.639404 7.374230 10.698916 8.211476 9.414718 8.365106 10.574138 9.670018 4.842485 12.065735 4.593916 4.042993 2.171652 13.139219 12.414329 3.440088 2.654638 14.421988 13.767556 1.099088 14.714167 11.505685 9.970329 5.558656 4.733937 13.050603 11.724804 3.782875 2.416324 15.271198 14.156256 0.000000 6.454441 6.772110 7.303489 7.123936 10.043879 8.018126 7.925748 6.235623 8.882529 7.362698 10.293997 7.790921 8.828463 8.129332 10.015685 9.421341 4.799266 11.671627 4.178399 4.389858 2.146580 12.775584 12.000751 2.889358 3.184808 14.062890 13.365688 1.102495 14.336546 10.856379 9.848320 4.960290 5.273924 12.708033 11.287133 2.883763 3.397377 14.930986 13.744600 1.767222 0.000000 6.469781 7.189797 7.337402 6.925356 10.491139 8.739939 8.370122 6.815522 9.366352 8.025655 11.033873 8.350756 9.410463 8.791143 10.686164 10.160109 4.816874 12.465962 4.107348 4.492705 2.157343 13.456762 12.950445 2.772091 3.312092 14.793435 14.336295 1.100796 15.202794 11.524741 10.628851 4.844685 5.423182 13.260745 12.334016 2.657904 3.598757 15.588414 14.809244 1.767330 1.767914 0.000000 10.734413 9.513485 10.167619 11.201930 8.288495 8.310141 9.663315 9.720704 8.544537 8.551744 5.366504 8.207088 7.567543 7.578732 6.189795 6.192516 11.931244 3.888214 12.768338 12.280796 14.163597 3.409980 3.410098 13.853468 13.410001 2.160139 2.160188 15.422894 1.088856 5.932533 5.949471 12.675926 11.777666 4.308674 4.308041 14.562417 13.798520 2.488124 2.487883 15.758426 15.386033 16.273086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3488656 0.0807496 0.0721169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.79308 -18.78935 -18.78430 -14.23188 -14.22341 -10.02101 -9.98283 -9.97954 -9.96696 -9.95272 -9.94959 -9.94897 -9.94835 -9.94677 -9.94650 -9.93545 -9.93423 -9.92983 -9.91762 -9.91711 -9.91655 -9.91625 -9.91560 -9.91407 -7.95997 -5.97996 -5.97620 -5.97540 -1.18332 -1.17423 -1.13760 -1.01813 -1.01151 -1.00509 -0.99871 -0.84209 -0.83629 -0.80140 -0.78174 -0.77741 -0.74975 -0.71858 -0.70250 -0.69373 -0.69067 -0.66780 -0.65554 -0.62538 -0.59815 -0.59314 -0.56939 -0.56353 -0.54575 -0.54311 -0.53404 -0.51894 -0.50998 -0.50250 -0.49152 -0.48519 -0.48036 -0.47609 -0.46733 -0.45423 -0.45059 -0.44551 -0.43714 -0.42721 -0.42465 -0.42087 -0.41699 -0.40908 -0.40604 -0.40389 -0.39049 -0.38572 -0.37623 -0.36836 -0.36682 -0.35772 -0.35343 -0.34466 -0.33254 -0.32911 -0.31925 -0.31885 -0.31479 -0.31288 -0.29715 -0.29275 -0.27924 -0.27489 -0.27150 -0.26653 -0.26397 -0.26205 -0.25524 -0.25085 -0.24784 -0.24268 -0.23226 -0.22539</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.13518 -0.12466 -0.11051 -0.07266 -0.06794 -0.05134 -0.05014 -0.04303 -0.02746 0.00050 0.04917 0.06213 0.06916 0.07708 0.07915 0.08321 0.08689 0.08818 0.10966 0.11271 0.11440 0.11757 0.12586 0.12814 0.13158 0.13530 0.13758 0.14199 0.15088 0.15486 0.15652 0.16111 0.16382 0.16875 0.17960 0.18736 0.19365 0.20050 0.20342 0.21187 0.21937 0.22551 0.23132 0.23581 0.24374 0.24602 0.25298 0.25852 0.26217 0.26694 0.27007 0.27635 0.28520 0.29323 0.29955 0.30236 0.30769 0.30985 0.31369 0.32115 0.32602 0.33009 0.33118 0.34127 0.34231 0.34473 0.34644 0.35065 0.35909 0.36091 0.36262 0.36709 0.36778 0.37659 0.37987 0.38144 0.38307 0.38822 0.39378 0.39516 0.40113 0.40775 0.40923 0.41202 0.41696 0.43426 0.43882 0.44002 0.44288 0.45170 0.45488 0.46386 0.47359 0.48315 0.49443 0.49753 0.49834 0.52189 0.52865 0.53438 0.53815 0.54657 0.55133 0.56514 0.57357 0.57920 0.58365 0.59698 0.60424 0.60740 0.61278 0.61866 0.62509 0.63336 0.63563 0.63742 0.64780 0.65002 0.65600 0.66725 0.67683 0.68618 0.69028 0.70430 0.70849 0.71698 0.73528 0.73549 0.75287 0.76345 0.76729 0.77125 0.78425 0.79928 0.81373 0.83329 0.85226 0.86058 0.86896 0.87723 0.88703 0.89777 0.90448 0.91267 0.91984 0.93192 0.93791 0.95396 0.97055 0.98455 0.99482 1.00432 1.00960 1.02312 1.02819 1.03465 1.03997 1.05494 1.06862 1.08627 1.09244 1.10543 1.11266 1.13093 1.15213 1.15551 1.17262 1.18427 1.21382 1.23009 1.25907 1.26657 1.31857 1.36087 1.36350 1.38846 1.41106 1.45890 1.48263 1.53457 1.56639 1.59647 1.65433 1.76499 1.81727 1.86770 5.04628 5.12209 5.21605 7.43155 22.22261 22.28349 22.41078 22.51307 22.52799 22.54130 22.54629 22.57344 22.59323 22.60011 22.63667 22.64040 22.66813 22.67402 22.68069 22.68824 22.76178 22.76816 22.78330 31.32373 31.35217 41.46855 41.47631 41.51441 41.51894 41.56229 41.59856 41.61929 191.70384</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string"
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                             rows="326">0.74094 1.22751 0.97564 1.00522 1.16799 0.35731 1.79974 1.80024 1.79961 0.20833 0.20744 0.20872 0.74717 0.75261 0.73815 0.48191 0.21165 0.43664 1.13233 0.85929 0.94163 0.91071 1.03022 1.26049 1.15677 0.22344 0.44660 0.43334 1.13252 0.85898 0.96199 1.02016 1.14482 1.06146 1.20970 0.39019 0.30642 0.41770 1.13254 0.85896 0.96476 1.01614 1.23648 1.05914 1.11457 0.43187 0.31895 0.34900 1.13260 0.85894 0.98158 0.90676 1.13769 1.17414 1.03870 0.30064 0.31908 0.33611 1.13259 0.85893 0.98233 0.90492 1.31236 0.99088 1.05002 0.38547 0.20924 0.34369 1.13262 0.85888 0.98636 0.90229 0.94860 1.34814 1.04877 0.17666 0.39873 0.33845 1.13256 0.85891 0.97437 0.92340 0.94586 1.33898 1.08332 0.14478 0.43390 0.37037 1.15947 0.83055 0.89917 0.55736 0.97906 1.01938 0.99234 0.07964 0.19070 0.26624 1.15945 0.83054 0.89678 0.56498 0.99201 1.00343 0.99861 0.11358 0.12093 0.27594 1.17428 0.81384 0.75261 0.43643 0.92816 0.91530 0.79033 -0.15902 -0.34452 0.23206 1.17433 0.81380 0.77477 0.28508 0.81907 0.94670 0.80865 -0.04495 0.12408 0.15124 1.17429 0.81383 0.75958 0.38923 0.93527 0.80227 0.86561 -0.15838 -0.05310 0.22541 1.17425 0.81388 0.75890 0.35713 0.89668 0.84333 0.87587 -0.12746 -0.10559 0.21832 1.17438 0.81384 0.75453 0.60550 0.92712 0.95486 0.73487 0.19786 0.19839 0.20279 1.17436 0.81385 0.75247 0.61265 0.91122 0.96659 0.74340 0.18341 0.21751 0.20533 1.17414 0.81392 0.75158 0.51026 0.84959 0.96652 0.89139 0.02194 -0.04099 0.12494 1.17431 0.81385 0.75323 0.42921 0.90307 0.81742 0.90613 -0.12934 0.17480 -0.15848 1.17438 0.81398 0.75694 0.55036 0.86961 0.94540 0.79912 0.05090 0.14064 0.13710 1.17440 0.81394 0.76049 0.52796 0.88974 0.93520 0.78162 0.06206 0.10529 0.13528 1.17445 0.81398 0.76802 0.36637 0.86442 0.92680 0.78077 -0.03589 -0.25048 0.10371 1.17436 0.81398 0.75282 0.54516 0.92426 0.79497 0.90909 0.05956 0.23128 0.19303 1.17436 0.81398 0.75270 0.54380 0.93413 0.79079 0.90372 0.10562 0.21980 0.16644 1.17435 0.81404 0.75228 0.54417 0.88275 0.93384 0.81775 0.13954 0.10723 0.17353 1.17435 0.81403 0.75287 0.55199 0.87530 0.94020 0.81809 0.13039 0.16428 0.21102 1.17439 0.81411 0.75651 0.51283 0.92833 0.78421 0.90742 0.04975 0.19963 0.09635 1.17439 0.81411 0.75641 0.51173 0.92183 0.78681 0.91152 -0.00786 0.22558 0.12846 1.17415 0.81431 0.72391 0.73047 0.89558 0.94389 0.91610 0.16238 0.25778 0.19619 1.17439 0.81414 0.75646 0.52317 0.94452 0.78472 0.88982 0.14458 0.19773 0.00818 0.50270 0.19336 0.50309 0.19417 0.50688 0.20682 0.50363 0.19726 0.51770 0.22849 0.51843 0.23076 0.51563 0.23056 0.51613 0.22828 0.51819 0.24601 0.51842 0.24663 0.51179 0.25307 0.50623 0.24721 0.50829 0.25194 0.51848 0.24371</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8625 -2.5971 -3.8689</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0182</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.8637 -195.4376 -176.1294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6555 -10.6132 -2.1936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">52.6132 -35.9607 -16.6525 -0.6555 -10.6132 -2.1936</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.2459 -124.2500 -123.2546 10.1675 -49.4733 -102.3969 -55.8789 -32.7983 -54.4474 -16.6422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12620.1400 -2921.6742 -1297.0432 249.0926 -626.6910 150.3429 -369.1805 -203.1595 -275.4564 -3007.0268 -2726.9601 -660.8691 42.2755 -50.3494 49.2216</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="2.181054"
                                 y3="0.093233"
                                 z3="1.351874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.172215"
                                 y3="0.877334"
                                 z3="-0.314998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.46058"
                                 y3="-1.333953"
                                 z3="1.6362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.212418"
                                 y3="1.234412"
                                 z3="2.501477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.297318"
                                 y3="3.771072"
                                 z3="1.045243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.450752"
                                 y3="-3.01017"
                                 z3="-0.801401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.353539"
                                 y3="3.50148"
                                 z3="-0.511905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.246728"
                                 y3="-1.646045"
                                 z3="-1.454705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.637023"
                                 y3="3.067826"
                                 z3="0.181049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.076484"
                                 y3="-1.842321"
                                 z3="-0.952744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.034665"
                                 y3="0.168425"
                                 z3="-0.192989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.155049"
                                 y3="0.629424"
                                 z3="-0.325735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.103699"
                                 y3="1.675249"
                                 z3="-0.038066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.747243"
                                 y3="-0.661978"
                                 z3="-0.575927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.484601"
                                 y3="1.459535"
                                 z3="0.03067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.132768"
                                 y3="-0.881226"
                                 z3="-0.500555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.86495"
                                 y3="-0.080588"
                                 z3="0.567951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.498687"
                                 y3="-0.070016"
                                 z3="-0.106384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.806343"
                                 y3="0.925331"
                                 z3="0.849633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.112124"
                                 y3="-1.18963"
                                 z3="-0.25568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.40679"
                                 y3="-0.323521"
                                 z3="-0.553751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.317689"
                                 y3="0.738335"
                                 z3="0.731918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.116592"
                                 y3="-1.11275"
                                 z3="-0.852661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.08764"
                                 y3="0.783724"
                                 z3="0.279847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.407637"
                                 y3="-1.301083"
                                 z3="-0.805986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.705758"
                                 y3="0.510516"
                                 z3="0.821481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.505027"
                                 y3="-1.339266"
                                 z3="-0.763834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.78511"
                                 y3="-0.442134"
                                 z3="-1.173918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.306821"
                                 y3="-0.529102"
                                 z3="0.073829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.127973"
                                 y3="2.317625"
                                 z3="0.242866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.488693"
                                 y3="-1.903287"
                                 z3="-0.654554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.550597"
                                 y3="1.771937"
                                 z3="1.493966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.334849"
                                 y3="-1.929607"
                                 z3="-0.469214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.865938"
                                 y3="1.526428"
                                 z3="1.3447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.517256"
                                 y3="-1.731911"
                                 z3="-1.529263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.848282"
                                 y3="1.545555"
                                 z3="0.484332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.636916"
                                 y3="-2.157442"
                                 z3="-1.449126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.316561"
                                 y3="1.136689"
                                 z3="1.480426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.962555"
                                 y3="-2.141202"
                                 z3="-1.352903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.947447"
                                 y3="-1.436932"
                                 z3="-1.620711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.921312"
                                 y3="0.310418"
                                 z3="-1.973871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.579341"
                                 y3="-0.267236"
                                 z3="-0.426051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.385484"
                                 y3="-0.705845"
                                 z3="0.143371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.27749999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7N2O5.C7H7O2S/c15-12-10(13(16)17)6-9(7-11(12)14(18)19)8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)10(8)9/h1-7H;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,26,27,22,23,15,16,18,11,13,14,12,9,10,2,5,7,6,8;28,24,25,19,20,21,17,3,4,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17,18,19);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:43S3O1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5s7;s6s8;;s2;s9s12;s10s12;s11s13;s11s14;s1;s11;s17;s17;;s18;s18;s19s21;s20s21;s22;s23;s21;s26s27;s15;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.100245 0.000000 1.623817 2.963126 0.000000 1.620142 3.023583 2.812555 0.000000 5.071449 4.040120 5.832368 4.568754 0.000000 4.603706 4.240672 3.522044 6.001497 7.078984 0.000000 4.292974 2.755929 5.405673 4.204224 2.285327 6.567517 0.000000 3.431463 2.769824 3.113973 4.988082 6.485913 2.273562 5.308829 0.000000 4.261525 2.884036 5.088523 4.106716 1.295136 6.159703 1.284311 5.333365 0.000000 3.672444 3.000644 2.979394 5.095109 6.114693 1.290254 5.369106 1.288394 5.089609 0.000000 5.440218 4.267936 5.080383 5.994027 4.186963 4.141284 4.763495 4.818148 3.780888 3.781478 0.000000 2.925620 1.350261 3.211588 3.736849 3.613075 3.682437 2.922674 2.901260 2.536717 2.560521 2.919302 0.000000 3.901834 2.427580 4.293482 4.200030 2.367176 4.791886 2.383943 4.308407 1.484947 3.821356 2.454210 1.440986 0.000000 3.586319 2.474245 3.196801 4.671863 4.752127 2.377551 4.306995 2.390933 3.807440 1.487860 2.463434 1.442571 2.424662 0.000000 5.037926 3.718972 5.093698 5.312021 2.789660 4.980678 3.538215 5.076789 2.454131 4.292845 1.421112 2.498584 1.399338 2.808415 0.000000 4.794802 3.748317 4.205096 5.689355 4.973063 2.729851 5.038845 3.593932 4.277482 2.451321 1.417668 2.494794 2.794359 1.404788 2.425933 0.000000 1.865544 2.991326 2.914288 2.863321 6.458491 5.392853 5.131014 3.660174 5.507265 4.446199 6.945914 4.178898 5.304498 4.787358 6.555719 6.144538 0.000000 6.839013 5.753270 6.336166 7.317199 5.131176 5.051072 6.038553 6.108324 4.984086 4.978913 1.485838 4.405056 3.817926 3.826776 2.532756 2.531996 8.390784 0.000000 2.799424 3.816484 4.113050 3.090722 6.737298 6.771346 5.321446 4.959113 5.887913 5.768884 7.946154 5.107295 6.023204 5.949293 7.356218 7.296432 1.406215 9.406820 0.000000 2.821169 3.594290 3.260478 4.133615 7.454061 4.942875 6.016570 3.139501 6.393048 4.147082 7.274945 4.639249 5.954804 4.898410 7.114552 6.257296 1.403366 8.684577 2.485300 0.000000 4.654239 5.375856 5.502895 5.417963 8.869936 7.369213 7.160603 5.402502 7.852164 6.522171 9.461143 6.634594 7.788996 7.162070 9.087226 8.557916 2.788939 10.917593 2.467904 2.470726 0.000000 7.551930 6.575273 7.145420 7.751126 5.045697 6.331621 6.429999 7.318344 5.257244 6.212485 2.528329 5.270990 4.385019 4.955836 3.006370 3.779641 9.220541 1.423708 10.126443 9.675420 11.842461 0.000000 7.718161 6.618052 7.035805 8.394868 6.483874 5.037151 7.164466 6.413946 6.213881 5.245029 2.531995 5.284859 4.953768 4.401248 3.784746 3.013435 9.151590 1.423387 10.272109 9.248324 11.554245 2.444963 0.000000 4.109432 4.952171 5.266301 4.489554 8.002979 7.636315 6.394762 5.687431 7.102674 6.674532 9.155250 6.273891 7.253361 7.038326 8.602449 8.423550 2.402164 10.627716 1.409408 2.843163 1.422228 11.414375 11.419895 0.000000 4.124478 4.788044 4.641617 5.251425 8.608730 6.102600 6.978180 4.225281 7.523265 5.360566 8.591139 5.907705 7.200399 6.192248 8.402882 7.558259 2.399415 10.007008 2.838934 1.411954 1.420407 11.025288 10.526018 2.447010 0.000000 8.912400 7.967974 8.411594 9.103861 6.319219 7.358945 7.781867 8.548322 6.616610 7.394763 3.824016 6.651468 5.786060 6.231484 4.398202 4.959532 10.590257 2.463557 11.519606 11.003515 13.210821 1.409489 2.821912 12.807772 12.355763 0.000000 9.054074 8.003425 8.319320 9.658153 7.517216 6.280730 8.398584 7.788525 7.399238 6.603411 3.826540 6.662573 6.228031 5.800525 4.962695 4.404062 10.530638 2.463460 11.648122 10.630357 12.953412 2.821961 1.409592 12.812946 11.912799 2.444423 0.000000 6.170226 6.797729 6.977950 6.882894 10.255061 8.634987 8.439111 6.654223 9.224320 7.837879 10.881293 8.056909 9.207845 8.556108 10.513532 9.950404 4.304937 12.335711 3.851983 3.859111 1.516061 13.293196 12.923113 2.549032 2.554515 14.658596 14.324141 0.000000 9.593772 8.603680 8.941818 9.980951 7.453138 7.343528 8.675816 8.760547 7.578627 7.569121 4.336941 7.256009 6.584102 6.593019 5.216353 5.217732 11.191684 2.851114 12.224810 11.442778 13.729503 2.448698 2.448699 13.460220 12.768221 1.414590 1.414538 15.143673 0.000000 5.862046 4.569165 6.027455 5.898682 2.471359 6.053380 3.753947 6.142511 2.602201 5.385460 2.194935 3.465776 2.142254 3.900812 1.093285 3.431582 7.399870 2.775187 8.078367 8.060297 9.925823 2.743754 4.113668 9.342469 9.330154 4.049813 5.078463 11.345437 5.059170 0.000000 5.460621 4.609707 4.600919 6.473495 6.042106 2.323781 6.108202 3.828810 5.370184 2.583171 2.191601 3.459573 3.886410 2.140018 3.431927 1.093164 6.722018 2.775148 7.967510 6.651255 9.035234 4.111409 2.751372 9.035852 7.920708 5.078263 4.057215 10.390175 5.062932 4.362355 0.000000 2.907399 3.935241 4.383490 2.602132 6.196450 7.290456 4.962875 5.593997 5.505859 6.250354 7.934309 5.172983 5.858970 6.186720 7.192555 7.462222 2.181620 9.372483 1.094218 3.467621 3.468363 9.951488 10.357732 2.193889 3.932906 11.346759 11.704873 4.741497 12.161822 7.798939 8.226483 0.000000 2.956263 3.546785 2.881051 4.482842 7.499887 3.950790 6.195703 2.326338 6.416615 3.295203 6.711836 4.329968 5.734247 4.275716 6.752938 5.567309 2.185312 8.059405 3.472078 1.094221 3.467489 9.133841 8.499479 3.937145 2.192010 10.413159 9.861970 4.744893 10.747160 7.766216 5.826551 4.362745 0.000000 7.191258 6.295651 6.949215 7.178199 4.226483 6.684335 5.881391 7.434107 4.649055 6.407359 2.749949 5.078134 4.011064 5.043964 2.720646 4.083134 8.911467 2.188413 9.703578 9.515450 11.580191 1.095751 3.443324 11.030249 10.870447 2.165819 3.917234 13.048667 3.434854 2.204666 4.627230 9.420918 9.082256 0.000000 7.516612 6.375945 6.775917 8.386564 6.875966 4.324370 7.221360 5.765105 6.404596 4.631092 2.755899 5.104236 5.048245 4.033187 4.092726 2.732707 8.796962 2.187881 9.982463 8.739695 11.057575 3.443217 1.095607 11.048308 9.960534 3.917144 2.165937 12.374894 3.434869 4.633497 2.215751 10.180511 7.925802 4.358671 0.000000 4.964362 5.770891 6.216566 5.065265 8.462762 8.699635 6.855641 6.732279 7.644546 7.707148 10.001394 7.109301 7.970177 7.980561 9.344299 9.355134 3.398765 11.476616 2.165095 3.938961 2.183111 12.195235 12.329329 1.095800 3.441472 13.597683 13.718271 2.752880 14.312220 10.008999 10.018517 2.519914 5.032913 11.745789 11.998825 0.000000 4.985391 5.516309 5.257295 6.232104 9.457947 6.181132 7.798451 4.419876 8.326056 5.591431 9.065531 6.524990 7.881402 6.614860 9.012844 7.930731 3.394375 10.435073 3.934162 2.164709 2.181208 11.538884 10.820586 3.441360 1.095239 12.830248 12.188757 2.762745 13.134352 9.985606 8.168321 5.028111 2.512299 11.475465 10.163400 4.349466 0.000000 9.555627 8.680446 9.119569 9.584026 6.584880 8.339215 8.269949 9.470403 7.073464 8.333783 4.698137 7.403161 6.418374 7.114754 5.055082 5.904911 11.284528 3.451742 12.141144 11.791550 13.949927 2.171276 3.917031 13.462488 13.155821 1.095163 3.438843 15.414237 2.180245 4.524427 6.091626 11.884156 11.254146 2.485130 5.012305 14.205709 13.683060 0.000000 9.793575 8.738610 8.974163 10.508623 8.532351 6.592635 9.277520 8.224833 8.336626 7.056737 4.701925 7.421158 7.114794 6.435984 5.910301 5.063682 11.187970 3.451705 12.359682 11.169508 13.515991 3.917116 2.171528 13.473257 12.410744 3.438822 1.095188 14.846296 2.180126 6.093574 4.534284 12.488794 10.337418 5.012422 2.485581 14.412038 12.599849 4.347142 0.000000 6.665506 7.277670 7.259306 7.551097 10.940581 8.583479 9.126051 6.706037 9.860645 7.909651 11.190279 8.461516 9.701221 8.791461 10.951905 10.157475 4.826665 12.612212 4.642136 4.078502 2.179843 13.646629 13.090612 3.464436 2.670743 14.982433 14.478183 1.102543 15.374925 11.842067 10.491138 5.615750 4.779617 13.481766 12.468529 3.812427 2.426341 15.787037 14.929029 0.000000 6.637644 6.973060 7.581401 7.312590 10.299239 9.082536 8.342147 6.974766 9.246193 8.198678 11.100682 8.248984 9.330645 8.834233 10.659348 10.231091 4.802898 12.565374 4.248921 4.439848 2.170806 13.519451 13.163187 2.943742 3.206159 14.893127 14.570687 1.106712 15.388110 11.446812 10.724240 5.052094 5.321405 13.266702 12.612960 2.952917 3.403551 15.646332 15.097204 1.782874 0.000000 6.650491 7.495858 7.487825 7.166803 10.771306 9.444954 9.048448 7.531697 9.820009 8.663537 11.624511 8.780868 9.883575 9.336137 11.207192 10.729949 4.821655 13.083420 4.157536 4.564632 2.177028 13.981398 13.728637 2.794885 3.357513 15.355634 15.126185 1.104851 15.896182 12.007920 11.190633 4.906676 5.501821 13.679486 13.224341 2.666753 3.643820 16.071259 15.681879 1.787370 1.778323 0.000000 10.665398 9.698771 9.978378 11.029088 8.431978 8.316398 9.721187 9.809043 8.618622 8.608016 5.432195 8.351231 7.663348 7.672159 6.286651 6.288231 12.273725 3.946371 13.311041 12.513332 14.813626 3.441425 3.441410 14.550214 13.838561 2.181935 2.181825 16.226303 1.095257 6.065698 6.069818 13.240305 11.799960 4.337445 4.337477 15.403008 14.186996 2.515003 2.514719 16.444182 16.475045 16.980044 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3478686 0.0753558 0.0668404</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= 299 300 300 300 300 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 21321 NPrTT= 110396 LenC2= 16287 LenP2D= 49066.</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= 326 RedAO= T EigKep= 2.90D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 298 298 298 298 298 MxSgAt= 43 MxSgA2= 43.</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">-1763.34751810038</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.57506569399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227547593611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.35554758382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.219518110169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.89580055009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.540252966271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.15041680117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254616251078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.55925889565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.591157905520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.26200223441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.702743338762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32249541584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060493181429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32657644876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004081032919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32777342352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001196974759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32809788151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000324457989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32812472482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026843314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32813027839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005553566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32802605837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104220011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803389176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007833389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32801647500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017416762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803594215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019467145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803709460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001152455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803712412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803712489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803712522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803712530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.32803712530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1764.32803713</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.760409931892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.993523321503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.541521155781e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      341376 IEndB=      341376 NGot=   939524096 MDV=   939305963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305963 LenY=   939199246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.32775451e-01 -1.02176833e+00 -1.52212774e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027806932 0.010620648 -0.113089570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024161158 0.030947622 -0.023451932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085831966 -0.170853527 0.077880942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025516532 0.161069943 0.128695138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067806745 0.062732020 0.033904652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040807336 -0.089846823 -0.019995788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095485734 0.025754590 -0.025079227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074361197 0.005446745 -0.017606539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025639338 -0.066849884 -0.007194633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034541855 0.057081538 0.010741981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006064745 0.000918484 0.000248599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022327978 -0.006161905 -0.007000534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008829171 -0.016213197 -0.001190034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019098378 0.009573488 0.004417200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002665183 0.011177752 0.003067804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006789178 -0.013179278 -0.005076875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062313058 -0.012298093 -0.043586174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008496733 0.001135271 0.000508051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010011190 0.017516695 0.009911022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011750865 -0.016347897 0.009458709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004798048 -0.000760460 -0.002236293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000318028 0.004932965 0.004662562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002138348 -0.004250220 -0.003978202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763266 -0.000251099 -0.001538157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000973590 -0.000830360 0.000211654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006779150 0.003347016 0.008318176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003771948 -0.005077070 -0.009259443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012212420 -0.002206872 -0.008563880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010605971 -0.001704428 -0.000920919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003739646 -0.002687882 -0.000380055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001945052 0.003484539 0.000830384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473849 -0.001769750 0.000266269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003612535 0.004664233 -0.000067706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002282558 0.001581237 0.003500431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003538724 -0.000750333 -0.003334084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001758759 0.002919864 -0.000622732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073117 -0.002756101 -0.000567304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002514154 0.000821329 0.003075246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001596255 -0.001546345 -0.003581928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001078264 -0.003072727 0.000487296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195134 0.001838638 -0.002701905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001792003 0.002571235 0.001263710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004487144 -0.000721603 -0.000425913</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.170853527</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034905532</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45860166689</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862048918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018822289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45861219297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008296214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862044623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008253262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862081885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862085087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862086571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862086609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862086634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45862086629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1764.45862087</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.757208578101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.772060310163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.433364087409e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      341376 IEndB=      341376 NGot=   939524096 MDV=   939305963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305963 LenY=   939199246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="326">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="326">-88.311734 -18.811204 -18.810420 -18.810351 -18.807629 -18.807234 -18.806719 -18.804739 -14.224105 -14.217411 -10.020006 -9.998185 -9.995575 -9.984297 -9.966407 -9.958405 -9.956165 -9.955882 -9.952682 -9.949475 -9.947059 -9.941489 -9.940413 -9.931549 -9.931092 -9.930210 -9.929412 -9.929199 -9.917140 -7.904073 -5.924495 -5.922071 -5.920430 -1.121660 -1.115763 -1.006596 -0.969525 -0.963129 -0.958243 -0.916333 -0.840503 -0.825614 -0.802788 -0.778809 -0.753334 -0.749220 -0.717193 -0.700103 -0.693769 -0.684936 -0.661139 -0.658271 -0.625053 -0.594661 -0.590220 -0.571601 -0.554993 -0.546741 -0.543180 -0.511834 -0.501775 -0.496055 -0.489151 -0.481869 -0.477359 -0.473101 -0.464083 -0.458971 -0.451641 -0.447131 -0.441583 -0.436935 -0.427415 -0.422922 -0.421203 -0.418051 -0.413902 -0.401097 -0.400473 -0.397965 -0.386736 -0.380348 -0.369543 -0.368020 -0.358588 -0.349721 -0.348065 -0.336636 -0.332272 -0.324616 -0.320141 -0.291221 -0.288376 -0.284906 -0.278271 -0.276130 -0.272179 -0.270525 -0.268805 -0.263849 -0.263518 -0.259226 -0.250441 -0.249046 -0.244739 -0.235856 -0.227837 -0.175839 -0.147065 -0.134762 -0.101204 -0.089363 -0.073920 -0.067314 -0.058317 -0.055699 -0.031926 -0.010271 -0.003424 0.023694 0.053539 0.060666 0.067829 0.073649 0.075927 0.089642 0.091133 0.100110 0.109000 0.110908 0.113548 0.116178 0.122707 0.128576 0.132027 0.142357 0.147305 0.153358 0.155284 0.158167 0.169134 0.170298 0.174105 0.177116 0.191410 0.192485 0.196195 0.204567 0.207167 0.213957 0.224843 0.228745 0.232745 0.242859 0.248888 0.254367 0.257775 0.260835 0.265779 0.269343 0.272393 0.288128 0.291896 0.295853 0.299027 0.303040 0.306758 0.313253 0.317104 0.322293 0.325106 0.329424 0.334668 0.337230 0.339333 0.342079 0.348207 0.354852 0.359241 0.362282 0.363396 0.365893 0.371262 0.377992 0.379875 0.384211 0.386611 0.389291 0.392529 0.398501 0.403030 0.408024 0.410954 0.415974 0.425901 0.427205 0.438311 0.455480 0.459122 0.465287 0.474298 0.476747 0.488319 0.492984 0.501409 0.511237 0.520700 0.526367 0.532979 0.541199 0.553068 0.561058 0.561809 0.581480 0.585596 0.586561 0.590885 0.599235 0.607784 0.614941 0.619562 0.622975 0.624694 0.631368 0.640020 0.646408 0.657905 0.670963 0.679231 0.690437 0.694861 0.700645 0.710899 0.727140 0.734237 0.745047 0.746748 0.758766 0.774473 0.787616 0.787955 0.803408 0.817319 0.827005 0.839385 0.856020 0.859253 0.871083 0.881021 0.898135 0.904917 0.916586 0.921670 0.929801 0.944430 0.951210 0.955508 0.958757 0.979383 0.992223 0.995628 1.004365 1.021609 1.026225 1.039977 1.050299 1.059398 1.067710 1.083071 1.101346 1.115621 1.139490 1.163442 1.170097 1.183406 1.218518 1.248148 1.250694 1.269505 1.298996 1.303101 1.322586 1.377283 1.383779 1.399793 1.456090 1.465366 1.508032 1.559671 1.607019 1.688134 1.736702 1.768341 5.050655 5.091379 5.133299 7.340690 22.213994 22.257172 22.407702 22.496665 22.519663 22.533720 22.536322 22.558840 22.580148 22.589564 22.618639 22.623709 22.656609 22.668663 22.675713 22.683035 22.736315 22.746033 22.766365 31.311212 31.351482 41.381766 41.405883 41.446620 41.457683 41.519244 41.542958 41.552591 191.577287</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="326">121.097762 29.117025 29.116433 29.116402 29.116557 29.118276 29.118215 29.116907 22.047030 22.047032 15.955273 15.953479 15.952870 15.953281 15.953528 15.952296 15.952123 15.956737 15.954487 15.954203 15.954106 15.954843 15.954822 15.954311 15.954382 15.955778 15.955681 15.955722 15.955808 18.405228 17.466591 17.472662 17.477312 2.497348 2.496415 2.601679 2.663582 2.798153 2.809799 2.884728 1.639790 1.545925 1.540855 1.898785 1.753082 1.746659 1.628388 1.602897 1.792771 2.039706 1.936080 1.910201 2.131193 1.702448 1.474965 1.563624 1.630724 2.053114 1.831535 1.700444 1.658170 1.729682 1.913462 1.620959 1.983278 1.863285 1.946932 1.467221 2.239914 1.547966 1.694852 2.136914 1.627272 2.330162 1.448180 1.647909 1.235670 0.973646 1.483938 1.411329 1.402964 1.413702 1.692831 1.172221 1.101008 1.571601 1.237231 1.348671 1.462214 1.436825 1.520456 1.942603 1.926060 2.139557 2.222419 2.419326 2.153335 2.405984 2.057701 2.176753 1.235493 1.459485 1.238333 2.322696 2.555405 2.363639 1.822992 2.815453 2.423120 2.752666 2.541996 1.643983 1.409904 1.779054 1.576746 2.242834 1.800934 2.879558 2.850640 2.957516 1.961681 1.881152 2.822754 1.314854 1.191764 1.488476 1.793935 1.418178 2.440036 1.705504 1.213168 1.196863 1.273771 1.414993 1.202292 1.971843 1.834178 1.689403 1.737843 1.062266 2.089902 2.157666 1.572023 1.353931 1.356022 1.704661 1.264690 2.168398 1.511929 2.021890 1.464550 2.132593 1.522185 1.138603 1.976823 1.340910 1.387084 1.267940 1.487132 1.645994 1.864535 1.645635 1.793160 1.939440 1.678597 1.650349 1.528708 1.727933 1.683118 1.968768 1.574999 1.734269 1.894549 1.905768 1.681608 1.747814 1.967956 1.747096 2.050543 1.763880 1.872645 1.739766 2.322646 2.242535 2.020362 2.097970 2.062219 1.880773 2.070548 1.747649 1.926272 1.773284 1.757163 1.874067 2.250254 1.962888 2.013404 1.952920 2.114942 1.867975 2.409072 2.002946 1.994765 2.176970 2.062068 2.335145 2.289746 2.195621 2.096457 2.442223 2.402179 2.567250 2.822080 2.501124 2.806821 2.696262 2.792674 2.632663 2.909865 2.717174 2.212092 2.231421 2.246120 2.463441 2.190141 2.004426 2.512058 2.513776 2.412634 2.640527 2.407614 2.357578 2.326715 2.367691 2.436445 2.509897 2.339437 2.305556 2.396174 2.626493 2.681789 2.522843 2.371517 2.431433 2.412388 2.766127 2.552561 3.071367 2.836995 2.815909 2.720886 2.929843 2.890281 2.861692 2.627367 2.919137 2.927845 2.812920 3.001047 2.879498 2.967794 3.080171 3.051018 3.018014 3.008821 2.777013 2.920912 2.943243 2.818425 2.935572 2.626287 3.066236 2.623744 2.598990 3.037193 2.777261 2.790477 2.578481 2.841147 3.224682 2.874122 2.859052 3.502796 4.533753 3.476953 3.259306 3.237316 4.588054 4.952941 4.951146 5.285885 5.346050 5.373421 13.854557 13.875673 13.832309 29.728472 57.411598 57.408209 57.406564 57.411758 57.414112 57.406013 57.407349 57.410556 57.402781 57.403003 57.397927 57.383835 57.397240 57.397036 57.401115 57.396323 57.385839 57.383401 57.378725 80.067022 80.066366 105.856102 105.853448 105.851312 105.849028 105.841060 105.838826 105.838592 495.355235</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.757208578101D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23956.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-26T12:22:04.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">1.133175 -0.394809 -0.503938 -0.482418 -0.186236 -0.170423 -0.139500 -0.206448 0.026094 0.043738 0.460531 0.147222 0.245991 0.294695 -0.564146 -0.580793 -0.063285 0.315800 -0.238429 -0.185966 0.487868 -0.398531 -0.405333 -0.339484 -0.432523 -0.223528 -0.222975 -0.814757 -0.237721 0.303934 0.302737 0.286295 0.299107 0.253811 0.250811 0.253810 0.255595 0.235807 0.234943 0.235139 0.246558 0.239772 0.237812</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
                               size="326">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                     </list>
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                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.15581638e-01 -7.50763561e-01 -9.00624014e-01</array>
                  </module>
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               </property>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.8348 -106.7378 -47.6373 -18.9431 -32.7103 -37.3551 -29.3903 -28.6009 -26.0256 -5.7438</array>
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                  </list>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.075E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.708E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">50.3960866,-29.9877133,-20.4083733,0.7869617,-3.4123181,2.5222428</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H14N2O7S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2155816 -0.7507636 -0.900624</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a18"
                        x3="-4.49868675"
                        y3="-0.07001638"
                        z3="-0.10638364"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.80634267"
                        y3="0.92533108"
                        z3="0.84963274"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.11212361"
                        y3="-1.18962997"
                        z3="-0.2556797"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.40679007"
                        y3="-0.3235211"
                        z3="-0.55375095"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.31768895"
                        y3="0.73833468"
                        z3="0.73191773"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.1165924"
                        y3="-1.11275027"
                        z3="-0.85266051"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.08763956"
                        y3="0.78372401"
                        z3="0.27984661"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.4076368"
                        y3="-1.30108312"
                        z3="-0.8059861"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.70575818"
                        y3="0.51051568"
                        z3="0.82148082"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.5050266"
                        y3="-1.33926552"
                        z3="-0.76383373"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.78511017"
                        y3="-0.44213418"
                        z3="-1.17391763"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.30682091"
                        y3="-0.52910196"
                        z3="0.07382896"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.12797288"
                        y3="2.31762512"
                        z3="0.2428664"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.48869345"
                        y3="-1.90328701"
                        z3="-0.65455406"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.55059672"
                        y3="1.77193705"
                        z3="1.49396563"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.33484915"
                        y3="-1.92960729"
                        z3="-0.46921408"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.86593844"
                        y3="1.526428"
                        z3="1.34469956"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.51725587"
                        y3="-1.731911"
                        z3="-1.52926296"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.84828202"
                        y3="1.54555473"
                        z3="0.48433198"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.63691572"
                        y3="-2.15744173"
                        z3="-1.44912635"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.31656123"
                        y3="1.1366889"
                        z3="1.48042632"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.9625553"
                        y3="-2.14120212"
                        z3="-1.35290289"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.94744747"
                        y3="-1.43693196"
                        z3="-1.62071133"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.92131248"
                        y3="0.31041838"
                        z3="-1.97387137"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.57934085"
                        y3="-0.26723643"
                        z3="-0.42605101"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.38548365"
                        y3="-0.70584451"
                        z3="0.14337124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.27749999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H7N2O5.C7H7O2S/c15-12-10(13(16)17)6-9(7-11(12)14(18)19)8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)10(8)9/h1-7H;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,26,27,22,23,15,16,18,11,13,14,12,9,10,2,5,7,6,8;28,24,25,19,20,21,17,3,4,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17,18,19);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:43S3O1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5s7;s6s8;;s2;s9s12;s10s12;s11s13;s11s14;s1;s11;s17;s17;;s18;s18;s19s21;s20s21;s22;s23;s21;s26s27;s15;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H14N2O7S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.18105"
                        y3="0.09323"
                        z3="1.35187"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.17222"
                        y3="0.87733"
                        z3="-0.3150"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.46058"
                        y3="-1.33395"
                        z3="1.6362"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.21242"
                        y3="1.23441"
                        z3="2.50148"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.29732"
                        y3="3.77107"
                        z3="1.04524"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.45075"
                        y3="-3.01017"
                        z3="-0.8014"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.35354"
                        y3="3.50148"
                        z3="-0.51191"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.24673"
                        y3="-1.64605"
                        z3="-1.45471"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.63702"
                        y3="3.06783"
                        z3="0.18105"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.07648"
                        y3="-1.84232"
                        z3="-0.95274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.03466"
                        y3="0.16843"
                        z3="-0.19299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.15505"
                        y3="0.62942"
                        z3="-0.32574"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1037"
                        y3="1.67525"
                        z3="-0.03807"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.74724"
                        y3="-0.66198"
                        z3="-0.57593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4846"
                        y3="1.45954"
                        z3="0.03067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.13277"
                        y3="-0.88123"
                        z3="-0.50056"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.86495"
                        y3="-0.08059"
                        z3="0.56795"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.49869"
                        y3="-0.07002"
                        z3="-0.10638"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.80634"
                        y3="0.92533"
                        z3="0.84963"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.11212"
                        y3="-1.18963"
                        z3="-0.25568"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.40679"
                        y3="-0.32352"
                        z3="-0.55375"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.31769"
                        y3="0.73834"
                        z3="0.73192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.11659"
                        y3="-1.11275"
                        z3="-0.85266"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.08764"
                        y3="0.78372"
                        z3="0.27985"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.40764"
                        y3="-1.30108"
                        z3="-0.80599"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.70576"
                        y3="0.51052"
                        z3="0.82148"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.50503"
                        y3="-1.33927"
                        z3="-0.76383"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.78511"
                        y3="-0.44213"
                        z3="-1.17392"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.30682"
                        y3="-0.5291"
                        z3="0.07383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.12797"
                        y3="2.31763"
                        z3="0.24287"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.48869"
                        y3="-1.90329"
                        z3="-0.65455"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5506"
                        y3="1.77194"
                        z3="1.49397"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.33485"
                        y3="-1.92961"
                        z3="-0.46921"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.86594"
                        y3="1.52643"
                        z3="1.3447"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.51726"
                        y3="-1.73191"
                        z3="-1.52926"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.84828"
                        y3="1.54556"
                        z3="0.48433"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.63692"
                        y3="-2.15744"
                        z3="-1.44913"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.31656"
                        y3="1.13669"
                        z3="1.48043"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.96256"
                        y3="-2.1412"
                        z3="-1.3529"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.94745"
                        y3="-1.43693"
                        z3="-1.62071"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.92131"
                        y3="0.31042"
                        z3="-1.97387"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.57934"
                        y3="-0.26724"
                        z3="-0.42605"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.38548"
                        y3="-0.70585"
                        z3="0.14337"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C19H14N2O7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.27749999999975</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/C12H7N2O5.C7H7O2S/c15-12-10(13(16)17)6-9(7-11(12)14(18)19)8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)10(8)9/h1-7H;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,26,27,22,23,15,16,18,11,13,14,12,9,10,2,5,7,6,8;28,24,25,19,20,21,17,3,4,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17,18,19);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:43S3O1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5s7;s6s8;;s2;s9s12;s10s12;s11s13;s11s14;s1;s11;s17;s17;;s18;s18;s19s21;s20s21;s22;s23;s21;s26s27;s15;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;/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-25081.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=000262321-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000166 0.000048 0.085511 0.026142</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">-2.371360e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2817.0289919329</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">764</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.181054"
                                 y3="0.093233"
                                 z3="1.351874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.172215"
                                 y3="0.877334"
                                 z3="-0.314998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.46058"
                                 y3="-1.333953"
                                 z3="1.6362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.212418"
                                 y3="1.234412"
                                 z3="2.501477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.297318"
                                 y3="3.771072"
                                 z3="1.045243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.450752"
                                 y3="-3.01017"
                                 z3="-0.801401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.353539"
                                 y3="3.50148"
                                 z3="-0.511905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.246728"
                                 y3="-1.646045"
                                 z3="-1.454705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.637023"
                                 y3="3.067826"
                                 z3="0.181049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.076484"
                                 y3="-1.842321"
                                 z3="-0.952744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.034665"
                                 y3="0.168425"
                                 z3="-0.192989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.155049"
                                 y3="0.629424"
                                 z3="-0.325735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.103699"
                                 y3="1.675249"
                                 z3="-0.038066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.747243"
                                 y3="-0.661978"
                                 z3="-0.575927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.484601"
                                 y3="1.459535"
                                 z3="0.03067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.132768"
                                 y3="-0.881226"
                                 z3="-0.500555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.86495"
                                 y3="-0.080588"
                                 z3="0.567951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.498687"
                                 y3="-0.070016"
                                 z3="-0.106384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.806343"
                                 y3="0.925331"
                                 z3="0.849633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.112124"
                                 y3="-1.18963"
                                 z3="-0.25568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.40679"
                                 y3="-0.323521"
                                 z3="-0.553751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.317689"
                                 y3="0.738335"
                                 z3="0.731918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.116592"
                                 y3="-1.11275"
                                 z3="-0.852661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.08764"
                                 y3="0.783724"
                                 z3="0.279847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.407637"
                                 y3="-1.301083"
                                 z3="-0.805986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.705758"
                                 y3="0.510516"
                                 z3="0.821481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.505027"
                                 y3="-1.339266"
                                 z3="-0.763834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.78511"
                                 y3="-0.442134"
                                 z3="-1.173918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.306821"
                                 y3="-0.529102"
                                 z3="0.073829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.127973"
                                 y3="2.317625"
                                 z3="0.242866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.488693"
                                 y3="-1.903287"
                                 z3="-0.654554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.550597"
                                 y3="1.771937"
                                 z3="1.493966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.334849"
                                 y3="-1.929607"
                                 z3="-0.469214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.865938"
                                 y3="1.526428"
                                 z3="1.3447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.517256"
                                 y3="-1.731911"
                                 z3="-1.529263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.848282"
                                 y3="1.545555"
                                 z3="0.484332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.636916"
                                 y3="-2.157442"
                                 z3="-1.449126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.316561"
                                 y3="1.136689"
                                 z3="1.480426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.962555"
                                 y3="-2.141202"
                                 z3="-1.352903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.947447"
                                 y3="-1.436932"
                                 z3="-1.620711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.921312"
                                 y3="0.310418"
                                 z3="-1.973871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.579341"
                                 y3="-0.267236"
                                 z3="-0.426051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.385484"
                                 y3="-0.705845"
                                 z3="0.143371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.27749999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7N2O5.C7H7O2S/c15-12-10(13(16)17)6-9(7-11(12)14(18)19)8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)10(8)9/h1-7H;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,26,27,22,23,15,16,18,11,13,14,12,9,10,2,5,7,6,8;28,24,25,19,20,21,17,3,4,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17,18,19);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:43S3O1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5s7;s6s8;;s2;s9s12;s10s12;s11s13;s11s14;s1;s11;s17;s17;;s18;s18;s19s21;s20s21;s22;s23;s21;s26s27;s15;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H14N2O7S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.012221"
                                 y3="0.414801"
                                 z3="1.230019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.993733"
                                 y3="0.604164"
                                 z3="-0.596961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.3127"
                                 y3="-0.85441"
                                 z3="1.96252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.025338"
                                 y3="1.866333"
                                 z3="1.949562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.520033"
                                 y3="3.746164"
                                 z3="-0.234491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.570777"
                                 y3="-3.255189"
                                 z3="0.203665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.136402"
                                 y3="3.012142"
                                 z3="-1.627384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.106995"
                                 y3="-2.150687"
                                 z3="-0.861339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.848393"
                                 y3="2.81118"
                                 z3="-0.827855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.060771"
                                 y3="-2.191256"
                                 z3="-0.318536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.202291"
                                 y3="-0.08798"
                                 z3="-0.236967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.329691"
                                 y3="0.346951"
                                 z3="-0.52215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.29409"
                                 y3="1.415854"
                                 z3="-0.583956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.90236"
                                 y3="-0.964471"
                                 z3="-0.339857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.671714"
                                 y3="1.213993"
                                 z3="-0.444121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.28456"
                                 y3="-1.167601"
                                 z3="-0.192583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.699397"
                                 y3="0.02151"
                                 z3="0.537909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.662708"
                                 y3="-0.306778"
                                 z3="-0.072573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.62543"
                                 y3="1.077968"
                                 z3="0.476277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.963942"
                                 y3="-1.290359"
                                 z3="0.115472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.245829"
                                 y3="-0.533861"
                                 z3="-0.454779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.49457"
                                 y3="0.717024"
                                 z3="0.462947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.264218"
                                 y3="-1.543398"
                                 z3="-0.43998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.909331"
                                 y3="0.778488"
                                 z3="-0.022061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.261588"
                                 y3="-1.554809"
                                 z3="-0.374216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.879203"
                                 y3="0.510328"
                                 z3="0.626429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.649235"
                                 y3="-1.749104"
                                 z3="-0.277614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.626458"
                                 y3="-0.826446"
                                 z3="-1.008585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.463917"
                                 y3="-0.723544"
                                 z3="0.256652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.327996"
                                 y3="2.08527"
                                 z3="-0.517893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.625095"
                                 y3="-2.189672"
                                 z3="-0.007075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.356413"
                                 y3="2.083474"
                                 z3="0.813766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.197983"
                                 y3="-2.070777"
                                 z3="0.155142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.055263"
                                 y3="1.667173"
                                 z3="0.786828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.65499"
                                 y3="-2.339126"
                                 z3="-0.882713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.658345"
                                 y3="1.576426"
                                 z3="-0.077288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.504284"
                                 y3="-2.569542"
                                 z3="-0.707329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.49998"
                                 y3="1.306826"
                                 z3="1.050229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.094139"
                                 y3="-2.704781"
                                 z3="-0.574561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.804054"
                                 y3="-1.909768"
                                 z3="-1.110925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.752373"
                                 y3="-0.370559"
                                 z3="-2.009146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.417159"
                                 y3="-0.408044"
                                 z3="-0.36018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.539914"
                                 y3="-0.883907"
                                 z3="0.383543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.27749999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7N2O5.C7H7O2S/c15-12-10(13(16)17)6-9(7-11(12)14(18)19)8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)10(8)9/h1-7H;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,26,27,22,23,15,16,18,11,13,14,12,9,10,2,5,7,6,8;28,24,25,19,20,21,17,3,4,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17,18,19);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:43S3O1O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;;;;s5s7;s6s8;;s2;s9s12;s10s12;s11s13;s11s14;s1;s11;s17;s17;;s18;s18;s19s21;s20s21;s22;s23;s21;s26s27;s15;s16;s19;s20;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3478686 0.0753558 0.0668404</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= 21321 NPrTT= 110396 LenC2= 16287 LenP2D= 49066.</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= 326 RedAO= T EigKep= 2.90D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 298 298 298 298 298 MxSgAt= 43 MxSgA2= 43.</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">-1763.36950832053</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.53660467152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167096350987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1753.52910430494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.007500366577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.52266044781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.993556142872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.81102517888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288364731070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.15925195029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.348226771408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.11404730286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045204647431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.36918267479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255135371930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.44299630987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073813635082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45107974769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008083437819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45656526357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005485515877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45825580271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001690539143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45844586745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190064738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45861729754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171430094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45869724420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079946658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45872489498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027650774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45873003546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005140488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45856571529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000164320171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857561227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009896980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45855512481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020487463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857580909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020684283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857724967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001440578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857727730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857728496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857728528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857728575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857728588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.45857728584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-1764.45857729</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.757208754029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.772060309138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.433363985890e+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=      341908 IEndB=      341908 NGot=   939524096 MDV=   939305431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305431 LenY=   939198714</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523336 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= 640000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 3.59D+03 4.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.36D+03 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 7.00D+00 3.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 7.76D-03 8.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.35D-06 1.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 1.77D-10 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 3.57D-14 1.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.34D-14 1.00D-09 XBig12= 1.40D-16 1.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 671 with 132 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 365.07 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">654.891 15.875 281.814 -12.081 16.399 158.507</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1312.617 91.790 746.696 -6.056 55.075 418.945</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">PT7287.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 17:19:23 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-88.31172 -18.81121 -18.81042 -18.81034 -18.80764 -18.80723 -18.80672 -18.80474 -14.22410 -14.21742 -10.02001 -9.99819 -9.99558 -9.98430 -9.96641 -9.95841 -9.95617 -9.95588 -9.95269 -9.94947 -9.94705 -9.94148 -9.94041 -9.93154 -9.93109 -9.93021 -9.92941 -9.92919 -9.91714 -7.90406 -5.92449 -5.92206 -5.92042 -1.12166 -1.11577 -1.00660 -0.96953 -0.96313 -0.95825 -0.91633 -0.84051 -0.82561 -0.80279 -0.77881 -0.75333 -0.74922 -0.71720 -0.70010 -0.69377 -0.68494 -0.66114 -0.65827 -0.62505 -0.59466 -0.59022 -0.57160 -0.55499 -0.54674 -0.54318 -0.51183 -0.50177 -0.49606 -0.48915 -0.48187 -0.47736 -0.47310 -0.46409 -0.45897 -0.45164 -0.44713 -0.44158 -0.43694 -0.42741 -0.42292 -0.42120 -0.41805 -0.41391 -0.40110 -0.40047 -0.39796 -0.38674 -0.38035 -0.36954 -0.36802 -0.35859 -0.34972 -0.34806 -0.33664 -0.33227 -0.32462 -0.32014 -0.29122 -0.28838 -0.28491 -0.27827 -0.27613 -0.27218 -0.27053 -0.26881 -0.26385 -0.26352 -0.25923 -0.25043 -0.24905 -0.24474 -0.23586 -0.22784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.17584 -0.14707 -0.13477 -0.10120 -0.08936 -0.07392 -0.06732 -0.05832 -0.05570 -0.03192 -0.01027 -0.00341 0.02369 0.05354 0.06067 0.06783 0.07365 0.07593 0.08964 0.09113 0.10011 0.10900 0.11090 0.11355 0.11619 0.12271 0.12857 0.13202 0.14234 0.14730 0.15335 0.15528 0.15816 0.16913 0.17029 0.17410 0.17712 0.19141 0.19250 0.19620 0.20458 0.20716 0.21396 0.22483 0.22873 0.23274 0.24286 0.24884 0.25436 0.25777 0.26082 0.26576 0.26931 0.27236 0.28811 0.29189 0.29587 0.29903 0.30304 0.30677 0.31328 0.31712 0.32229 0.32510 0.32941 0.33466 0.33723 0.33933 0.34206 0.34822 0.35484 0.35923 0.36229 0.36338 0.36590 0.37128 0.37799 0.37987 0.38423 0.38663 0.38928 0.39253 0.39849 0.40303 0.40804 0.41095 0.41596 0.42590 0.42722 0.43832 0.45548 0.45912 0.46528 0.47429 0.47676 0.48831 0.49298 0.50140 0.51124 0.52071 0.52638 0.53298 0.54119 0.55305 0.56106 0.56182 0.58145 0.58560 0.58657 0.59089 0.59924 0.60778 0.61494 0.61957 0.62299 0.62470 0.63139 0.64004 0.64643 0.65791 0.67097 0.67922 0.69044 0.69485 0.70064 0.71088 0.72713 0.73422 0.74502 0.74676 0.75876 0.77447 0.78761 0.78797 0.80342 0.81733 0.82702 0.83939 0.85603 0.85926 0.87108 0.88103 0.89814 0.90492 0.91659 0.92169 0.92981 0.94443 0.95121 0.95551 0.95874 0.97938 0.99221 0.99561 1.00434 1.02161 1.02623 1.03998 1.05029 1.05941 1.06769 1.08307 1.10130 1.11563 1.13950 1.16345 1.17011 1.18340 1.21851 1.24816 1.25068 1.26948 1.29900 1.30309 1.32257 1.37727 1.38377 1.39980 1.45609 1.46537 1.50805 1.55966 1.60702 1.68812 1.73669 1.76835 5.05068 5.09139 5.13333 7.34070 22.21399 22.25717 22.40771 22.49666 22.51966 22.53373 22.53633 22.55883 22.58015 22.58957 22.61864 22.62371 22.65662 22.66866 22.67571 22.68303 22.73632 22.74603 22.76637 31.31121 31.35148 41.38177 41.40588 41.44661 41.45769 41.51924 41.54295 41.55259 191.57730</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">0.945656 -0.294823 -0.476806 -0.465921 -0.198243 -0.192326 -0.158148 -0.197388 0.008689 0.024687 0.484079 0.021361 0.328108 0.367160 -0.544980 -0.565108 -0.050001 0.312681 -0.246200 -0.187252 0.457640 -0.360610 -0.363034 -0.331374 -0.401914 -0.235738 -0.236361 -0.795660 -0.229623 0.287246 0.295242 0.291764 0.300734 0.242139 0.237114 0.249935 0.252236 0.235761 0.234999 0.232801 0.246493 0.236827 0.238158</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O O O O N N C C 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="29">0.945656 -0.294823 -0.476806 -0.465921 -0.198243 -0.192326 -0.158148 -0.197388 0.008689 0.024687 0.484079 0.021361 0.328108 0.367160 -0.257735 -0.269866 -0.050001 0.312681 0.045565 0.113482 0.457640 -0.118471 -0.125921 -0.081440 -0.149678 0.000022 -0.001362 -0.079539 0.008536</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">2.27709855e-01 -9.98143791e-01 -6.10887690e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.54890964e+02 1.58754565e+01 2.81814005e+02 -1.20808376e+01 1.63994591e+01 1.58507190e+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">-7.6606 -4.3225 -3.1919 -0.0013 -0.0010 -0.0006 16.2691 19.0332 25.8747</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">16.2463 19.0195 25.8434 30.1555 34.8477 44.9859 51.4392 55.8825 60.0544 76.7133 87.7752 96.0163 115.8081 133.9584 140.0301 159.0388 178.3989 186.2845 222.3160 226.8922 269.9032 277.1938 282.3160 294.8750 308.0130 322.3821 354.7254 369.6614 380.5873 396.4297 401.1597 405.0749 418.7725 443.2851 456.8916 478.6086 498.2737 504.3602 581.2880 592.5289 605.9684 615.4989 617.5643 654.7072 671.7135 676.8350 697.1661 698.1066 715.6737 718.1802 764.9767 771.9826 776.1720 779.0935 821.6808 823.7525 838.3628 848.3286 859.5008 874.3008 920.6972 934.4755 943.5681 949.9285 960.0372 977.6719 980.9126 982.9119 989.3741 993.1153 1000.6842 1025.2280 1044.0538 1048.9810 1064.3903 1091.9041 1097.3326 1126.9837 1177.8745 1192.5504 1194.7448 1197.2322 1205.2699 1211.0674 1220.4144 1240.9984 1292.9747 1303.9373 1315.7966 1340.9783 1365.9414 1371.2391 1378.9175 1382.1941 1394.3093 1400.6626 1426.9383 1436.3821 1440.5581 1468.6573 1468.9502 1474.2691 1496.5878 1520.7202 1584.2565 1585.9530 1588.3903 1600.1896 1612.1475 2984.1293 3064.5244 3096.9785 3131.0364 3134.3632 3141.4833 3145.8236 3145.8499 3156.1463 3166.0772 3170.1628 3171.1478 3174.3899 3176.8010</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">6.6341 5.9370 1.0260 5.6428 8.6665 4.5677 6.4948 11.4785 9.3004 6.8857 7.1379 9.4671 5.2172 7.6503 14.4357 11.1035 5.4219 7.5921 7.6743 7.0711 8.2065 7.0645 6.1174 5.4059 8.5037 10.8445 8.1202 4.8963 5.4707 7.5676 2.8435 2.9240 9.2329 8.6635 5.5450 7.4837 3.5333 3.6634 6.1223 6.4728 5.5068 6.4795 6.9529 5.9157 5.9408 9.6254 1.7395 3.2576 8.3547 10.3436 3.4580 5.1204 4.6863 2.9679 1.3807 12.7513 1.2591 1.2722 11.5422 7.0256 1.4526 1.6067 1.5203 10.7534 1.3120 1.4548 3.0349 1.5897 4.9536 1.5803 1.3301 2.7629 2.4386 1.5988 2.2389 1.6248 4.0609 1.2966 1.0589 1.1535 3.7098 1.7988 2.0367 3.4683 3.1942 6.0014 2.7746 1.2585 1.6141 2.0683 10.4197 9.3504 7.1806 4.7324 2.7683 1.3359 4.7725 3.5051 2.7735 2.2316 1.0640 1.1067 2.6809 6.7839 5.8948 6.2501 6.2452 6.1641 6.1325 1.0382 1.0963 1.0994 1.0852 1.0877 1.0896 1.0902 1.0912 1.0965 1.0967 1.0968 1.1015 1.0907 1.0922</array>
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               </property>
               <property>
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               </property>
               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0303</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3923 -4.8978 6.7983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">67.3595 -36.3789 -30.9806 1.3923 -4.8978 6.7983</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.6949 -43.0394 -13.1490 8.3481 -29.3942 -22.3888 6.5940 -2.9539 -6.2163 -8.3639</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
