<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000041238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.0545"
                        y3="-2.9845"
                        z3="0.0295"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.6780"
                        y3="-3.3879"
                        z3="0.3858"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.4107"
                        y3="1.3251"
                        z3="-2.8648"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.5849"
                        y3="-1.7355"
                        z3="0.9907"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.5992"
                        y3="-2.0724"
                        z3="-0.5976"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.4687"
                        y3="-3.4705"
                        z3="0.6841"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.1820"
                        y3="-3.9718"
                        z3="0.1370"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.1001"
                        y3="-4.0628"
                        z3="0.2109"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.3300"
                        y3="-2.4776"
                        z3="-1.3023"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.7413"
                        y3="-4.3737"
                        z3="-0.1214"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.5921"
                        y3="-2.9507"
                        z3="1.7671"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.1058"
                        y3="3.2865"
                        z3="-1.6206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0168"
                        y3="1.2134"
                        z3="-0.4091"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2161"
                        y3="2.4450"
                        z3="0.4751"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.1331"
                        y3="3.6057"
                        z3="-0.2924"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.2008"
                        y3="1.9059"
                        z3="-1.8089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.2003"
                        y3="0.4337"
                        z3="-0.0386"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2288"
                        y3="0.3447"
                        z3="-0.4593"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.4354"
                        y3="2.5371"
                        z3="1.8423"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.2693"
                        y3="4.8711"
                        z3="0.2449"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.0863"
                        y3="-0.6872"
                        z3="0.7828"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.2763"
                        y3="-0.7347"
                        z3="-1.3406"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.4506"
                        y3="0.8265"
                        z3="-0.5149"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.3126"
                        y3="0.6127"
                        z3="0.3763"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.5767"
                        y3="3.8069"
                        z3="2.4112"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.4950"
                        y3="4.9644"
                        z3="1.6184"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.1792"
                        y3="6.1002"
                        z3="-0.5890"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.2241"
                        y3="-1.4164"
                        z3="1.1283"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.4093"
                        y3="-1.5472"
                        z3="-1.3866"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.5884"
                        y3="0.0974"
                        z3="-0.1693"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.4455"
                        y3="-0.1997"
                        z3="0.3301"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.4752"
                        y3="-1.0240"
                        z3="0.6522"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.4939"
                        y3="-1.2797"
                        z3="-0.5513"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.2054"
                        y3="3.9753"
                        z3="-2.3568"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.4778"
                        y3="1.6545"
                        z3="2.4724"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.1410"
                        y3="-1.0117"
                        z3="1.2075"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.4442"
                        y3="-0.9721"
                        z3="-1.9976"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.5904"
                        y3="1.7064"
                        z3="-1.1354"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.3930"
                        y3="1.4461"
                        z3="1.0571"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.7460"
                        y3="3.9011"
                        z3="3.4806"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.6083"
                        y3="5.9343"
                        z3="2.0967"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.3274"
                        y3="7.0076"
                        z3="0.0061"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.9476"
                        y3="6.0897"
                        z3="-1.3689"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.8075"
                        y3="6.1711"
                        z3="-1.0584"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.1303"
                        y3="-2.2834"
                        z3="1.7766"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.4402"
                        y3="-2.3867"
                        z3="-2.0759"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.5609"
                        y3="0.4128"
                        z3="-0.5373"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.2924"
                        y3="0.0200"
                        z3="0.9748"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.4643"
                        y3="-3.5772"
                        z3="1.6642"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.4539"
                        y3="-4.0456"
                        z3="-0.8079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 17 N 1 O 9 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">474.3559999999997</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/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12,22,24,27H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,21,23,22,24,28,30,29,31,20,17,18,32,33,14,15,16,13,12,3,6,8,9,7,10,11,4,5,1,2/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(24,27)(25,26,28,29)(30,31)(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1,26.1,28.1,29.1/rA:50SSO1OOOOO1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s1;s1;s2;s2;;;s13;s12s14;s3s12s13;s13;s13;s14;s15;s17;s18;s17;s18;s19;s20s25;s20;s21;s22;s23;s24;s4s28s30;s5s29s31;s12;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s6;s7;/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-2343.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=000041238.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000041238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 16 16 16 16 16 14 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 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="53">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 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 2 2 3 4 5 6 7 12 12 12 13 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">4 6 8 9 5 7 10 11 16 32 33 49 50 15 16 34 14 16 17 18 15 19 20 21 23 22 24 25 35 26 27 28 36 29 37 30 38 31 39 26 40 41 42 43 44 32 45 33 46 32 47 33 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.6445 1.6324 1.4514 1.4514 1.6443 1.6324 1.4514 1.4514 1.2232 1.361 1.361 0.9859 0.986 1.3868 1.3966 1.0131 1.5292 1.5768 1.4922 1.492 1.394 1.3877 1.3815 1.3943 1.3944 1.3943 1.3945 1.3986 1.0853 1.395 1.488 1.3949 1.0859 1.395 1.0865 1.3949 1.0857 1.3948 1.0791 1.4054 1.0868 1.0873 1.0952 1.0949 1.095 1.395 1.0866 1.3949 1.0867 1.3947 1.0866 1.3949 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">4 4 4 6 6 8 5 5 5 7 7 10 1 2 1 2 15 15 16 14 14 14 16 16 17 13 13 15 12 12 14 3 3 12 13 13 21 13 13 22 14 14 25 15 15 26 17 17 28 18 18 29 17 17 30 18 18 31 19 19 26 20 20 25 20 20 20 42 42 43 21 21 32 22 22 33 23 23 32 24 24 33 4 4 28 5 5 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 2 2 2 4 5 6 7 12 12 12 13 13 13 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 8 9 8 9 9 7 10 11 10 11 11 32 33 49 50 16 34 34 16 17 18 17 18 18 15 19 19 14 20 20 12 13 13 21 23 23 22 24 24 25 35 35 26 27 27 28 36 36 29 37 37 30 38 38 31 39 39 26 40 40 25 41 41 42 43 44 43 44 44 32 45 45 33 46 46 32 47 47 33 48 48 28 30 30 29 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">103.8348 107.6641 108.9824 107.3601 107.9087 119.9326 103.8369 107.6659 108.9868 107.3617 107.8981 119.9335 118.9807 118.9832 115.2777 115.2703 111.6164 123.8102 124.5718 100.2289 112.5559 112.4896 109.7153 109.7511 111.5125 110.1515 130.0692 119.7743 110.2389 126.8937 122.8664 126.6849 125.5528 107.7619 119.977 119.9574 120.0656 119.9789 119.952 120.0692 118.488 121.6146 119.8849 117.3959 122.1856 120.4183 119.9658 122.8056 117.192 119.9615 121.688 118.3488 119.9689 122.613 117.3991 119.9641 125.7572 114.2168 120.8276 119.6493 119.5221 120.6464 120.6372 118.7161 111.8176 110.412 110.3828 107.459 107.5313 109.1278 119.9991 119.6346 120.3636 120.0063 119.6024 120.3913 120.0006 119.6323 120.3655 120.0049 119.7046 120.2867 119.9563 120.0437 120.0 119.9621 120.0438 119.9941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">6 8 9 4 8 9 7 10 11 5 10 11 1 1 2 2 16 16 34 34 15 15 34 34 16 16 17 17 18 18 14 14 17 17 18 18 14 14 16 16 18 18 14 14 16 16 17 17 13 13 19 19 13 13 15 15 12 12 14 14 13 13 23 23 13 13 21 21 13 13 24 24 13 13 22 22 14 14 35 35 15 15 27 27 15 15 15 26 26 26 17 17 36 36 18 18 37 37 17 17 38 38 18 18 39 39 19 19 40 40 21 21 45 45 22 22 46 46 23 23 47 47 24 24 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 1 2 2 2 2 2 2 4 4 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">4 4 4 6 6 6 5 5 5 7 7 7 32 32 33 33 15 15 15 15 16 16 16 16 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 26 26 26 26 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">32 32 32 49 49 49 33 33 33 50 50 50 28 30 29 31 14 20 14 20 3 13 3 13 15 19 15 19 15 19 3 12 3 12 3 12 21 23 21 23 21 23 22 24 22 24 22 24 12 20 12 20 25 35 25 35 26 27 26 27 28 36 28 36 30 38 30 38 29 37 29 37 31 39 31 39 26 40 26 40 25 41 25 41 42 43 44 42 43 44 32 45 32 45 33 46 33 46 32 47 32 47 33 48 33 48 20 41 20 41 4 30 4 30 5 31 5 31 4 28 4 28 5 29 5 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-174.8075 71.5568 -59.9974 -46.6933 67.1605 -162.2648 -174.8039 71.5568 -60.003 -46.7063 67.1511 -162.2792 -90.0009 90.0483 -89.9984 90.0451 0.2818 -179.3635 179.825 0.1797 179.712 -0.4857 0.173 179.9753 -0.3175 178.8467 -116.8138 62.3505 116.1931 -64.6427 -179.7235 0.4714 -61.1219 119.073 61.7359 -118.0692 -97.5075 82.5276 151.8149 -28.1499 30.0047 -149.9601 -172.4594 7.5944 -61.7969 118.2569 59.9926 -119.9537 0.0568 179.7191 -179.2064 0.4559 -179.5244 -0.814 -0.4284 178.282 179.4029 -0.4538 -0.2009 179.9424 -179.9589 2.3062 0.0059 -177.729 179.9654 -1.6583 0.0006 178.3769 -179.9572 -0.4322 -0.0111 179.514 179.9648 -3.0697 0.0186 176.9841 0.1755 179.8124 -178.5578 1.079 -0.0632 -179.8888 179.7961 -0.0295 -179.1043 -59.5137 61.2335 1.0432 120.6339 -118.6189 -0.0074 -179.409 177.8523 -1.5493 0.0001 -179.9799 -179.5407 0.4793 -0.0058 179.5328 -178.4653 1.0733 -0.0152 179.279 -177.3154 1.9788 0.0732 179.902 -179.5641 0.2647 -179.9486 0.0023 -0.5514 179.3995 -179.9532 0.0033 0.0266 179.9831 179.9551 0.0043 0.4201 -179.5308 179.9608 0.0043 0.6707 -179.2858</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">277</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 28920 NPrTT= 147895 LenC2= 21949 LenP2D= 65711.</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= 380 RedAO= T EigKep= 4.02D-04 NBF= 380</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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 25 out of a maximum of 277</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="144">0.00150 0.00206 0.00639 0.00760 0.00924 0.01001 0.01208 0.01372 0.01676 0.01679 0.01763 0.01784 0.01887 0.02061 0.02080 0.02084 0.02103 0.02140 0.02147 0.02157 0.02157 0.02158 0.02159 0.02160 0.02161 0.02163 0.02165 0.02167 0.02170 0.02171 0.02178 0.02195 0.02202 0.02209 0.02230 0.02241 0.02283 0.02363 0.03006 0.03468 0.05989 0.07174 0.07280 0.07517 0.08029 0.09942 0.12767 0.13256 0.13391 0.14478 0.15623 0.15949 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16012 0.16017 0.16027 0.16051 0.16094 0.16134 0.16186 0.16300 0.16910 0.17900 0.18629 0.19167 0.20461 0.21994 0.22039 0.22102 0.22562 0.22995 0.23205 0.23559 0.23883 0.24083 0.24498 0.24720 0.24884 0.24978 0.24983 0.25004 0.25016 0.25230 0.25671 0.26591 0.27731 0.27947 0.30045 0.33630 0.34181 0.34221 0.34250 0.34401 0.35038 0.35128 0.35186 0.35196 0.35203 0.35209 0.35234 0.35310 0.35358 0.35375 0.35620 0.36411 0.39981 0.42269 0.42371 0.42527 0.42738 0.42907 0.43511 0.44128 0.44571 0.45402 0.45467 0.45650 0.45953 0.46449 0.46500 0.46538 0.46563 0.46609 0.46719 0.46928 0.47188 0.47703 0.47997 0.50247 0.50334 0.51431 0.52716 0.61448 0.93227 0.95257 0.95315 0.95877</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.80736199D-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">0.00127093 0.00000133 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">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 R46 R47 R48 R49 R50 R51 R52 R53 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
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                     </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">0.000079 0.000010 0.008140 0.001271</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">-7.788091e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 2 2 3 4 5 6 7 12 12 12 13 13 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">4 6 8 9 5 7 10 11 16 32 33 49 50 15 16 34 14 16 17 18 15 19 20 21 23 22 24 25 35 26 27 28 36 29 37 30 38 31 39 26 40 41 42 43 44 32 45 33 46 32 47 33 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">2.1014 1.829 1.6146 1.6092 2.0905 1.8282 1.614 1.609 1.2533 1.3673 1.3695 1.0039 1.004 1.4197 1.3954 1.0204 1.5357 1.5879 1.539 1.5402 1.4172 1.4037 1.412 1.4242 1.4239 1.4259 1.4223 1.4172 1.095 1.4198 1.5164 1.4026 1.0951 1.4015 1.0944 1.4021 1.0945 1.404 1.094 1.4156 1.0946 1.0963 1.1022 1.1074 1.1075 1.4299 1.0944 1.4301 1.0944 1.429 1.0946 1.4277 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">4 4 4 6 6 8 5 5 5 7 7 10 1 2 1 2 15 15 16 14 14 14 16 16 17 13 13 15 12 12 14 3 3 12 13 13 21 13 13 22 14 14 25 15 15 26 17 17 28 18 18 29 17 17 30 18 18 31 19 19 26 20 20 25 20 20 20 42 42 43 21 21 32 22 22 33 23 23 32 24 24 33 4 4 28 5 5 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 2 2 2 4 5 6 7 12 12 12 13 13 13 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 8 9 8 9 9 7 10 11 10 11 11 32 33 49 50 16 34 34 16 17 18 17 18 18 15 19 19 14 20 20 12 13 13 21 23 23 22 24 24 25 35 35 26 27 27 28 36 36 29 37 37 30 38 38 31 39 39 26 40 40 25 41 41 42 43 44 43 44 44 32 45 45 33 46 46 32 47 47 33 48 48 28 30 30 29 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">86.7344 108.6487 118.7068 110.9777 107.1569 119.5801 87.1603 109.6177 117.3016 111.0434 107.3402 119.5139 118.0102 117.9504 104.1694 104.2291 112.7723 125.168 122.0483 101.8123 109.7789 114.3863 111.4797 105.7627 113.0006 109.4667 130.5423 119.9873 109.1012 127.7252 123.1702 126.1789 127.127 106.6907 119.7745 120.9688 119.1165 118.6537 121.9163 119.361 118.3922 121.0203 120.5872 115.7428 121.7916 122.4649 120.866 119.6291 119.4957 120.6532 119.4135 119.9306 120.7011 120.0328 119.2559 120.5667 119.7677 119.6633 120.6111 119.8093 119.5794 122.0882 118.5705 119.3406 110.9916 111.8065 111.7415 107.3161 107.2883 107.4559 119.6821 121.355 118.9628 119.7159 121.3127 118.9674 119.8923 121.5821 118.5208 119.8274 121.5006 118.668 120.5945 119.6693 119.7038 120.3755 119.7235 119.8511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">6 8 9 4 8 9 7 10 11 5 10 11 1 1 2 2 16 16 34 34 15 15 34 34 16 16 17 17 18 18 14 14 17 17 18 18 14 14 16 16 18 18 14 14 16 16 17 17 13 13 19 19 13 13 15 15 12 12 14 14 13 13 23 23 13 13 21 21 13 13 24 24 13 13 22 22 14 14 35 35 15 15 27 27 15 15 15 26 26 26 17 17 36 36 18 18 37 37 17 17 38 38 18 18 39 39 19 19 40 40 21 21 45 45 22 22 46 46 23 23 47 47 24 24 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 2 2 2 2 2 2 4 4 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">4 4 4 6 6 6 5 5 5 7 7 7 32 32 33 33 15 15 15 15 16 16 16 16 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 26 26 26 26 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">32 32 32 49 49 49 33 33 33 50 50 50 28 30 29 31 14 20 14 20 3 13 3 13 15 19 15 19 15 19 3 12 3 12 3 12 21 23 21 23 21 23 22 24 22 24 22 24 12 20 12 20 25 35 25 35 26 27 26 27 28 36 28 36 30 38 30 38 29 37 29 37 31 39 31 39 26 40 26 40 25 41 25 41 42 43 44 42 43 44 32 45 32 45 33 46 33 46 32 47 32 47 33 48 33 48 20 41 20 41 4 30 4 30 5 31 5 31 4 28 4 28 5 29 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">160.9585 49.9074 -91.2455 -12.0932 96.639 -131.1646 161.5501 50.2046 -90.3776 -13.1113 96.8321 -130.8613 -80.0732 102.0052 -85.2426 97.3283 1.7487 -177.5899 -179.4664 1.195 177.0038 -3.6309 -1.8243 177.541 -2.9675 176.3168 -121.1806 58.1036 110.581 -70.1347 -176.7516 3.891 -59.7632 120.8794 63.4246 -115.9328 -90.0192 85.6394 157.9391 -26.4023 38.9804 -145.3609 176.5235 -6.5184 -72.284 104.6741 49.9352 -133.1068 1.0388 -179.5862 -178.3332 1.0418 179.8322 -0.3649 -0.947 178.856 178.8544 -0.854 -0.3989 179.8927 175.6227 -5.4851 -0.1165 178.7757 -176.0545 5.119 -0.3677 -179.1943 178.1501 -1.2488 1.1127 -178.2862 -177.9144 2.6433 -0.9773 179.5804 0.2806 -179.8508 -179.5232 0.3454 -0.296 -179.9752 179.4102 -0.269 -179.3684 -59.574 60.9161 0.943 120.7374 -118.7725 -0.6696 179.2279 -179.5632 0.3343 -1.3894 179.3358 178.0064 -1.2683 1.6291 -179.1809 -179.5353 -0.3453 1.1268 -179.6156 -179.4304 -0.1727 0.356 -179.9673 -179.513 0.1638 -175.9995 1.9214 4.1006 -177.9785 -175.9025 1.5234 3.3893 -179.1848 175.5379 -2.4024 -3.6767 178.383 176.0503 -1.3925 -3.2284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.0545"
                                 y3="-2.9845"
                                 z3="0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.6780"
                                 y3="-3.3879"
                                 z3="0.3858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.4107"
                                 y3="1.3251"
                                 z3="-2.8648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.5849"
                                 y3="-1.7355"
                                 z3="0.9907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.5992"
                                 y3="-2.0724"
                                 z3="-0.5976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.4687"
                                 y3="-3.4705"
                                 z3="0.6841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.1820"
                                 y3="-3.9718"
                                 z3="0.1370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.1001"
                                 y3="-4.0628"
                                 z3="0.2109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.3300"
                                 y3="-2.4776"
                                 z3="-1.3023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.7413"
                                 y3="-4.3737"
                                 z3="-0.1214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.5921"
                                 y3="-2.9507"
                                 z3="1.7671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.1058"
                                 y3="3.2865"
                                 z3="-1.6206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0168"
                                 y3="1.2134"
                                 z3="-0.4091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.2161"
                                 y3="2.4450"
                                 z3="0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.1331"
                                 y3="3.6057"
                                 z3="-0.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.2008"
                                 y3="1.9059"
                                 z3="-1.8089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.2003"
                                 y3="0.4337"
                                 z3="-0.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.2288"
                                 y3="0.3447"
                                 z3="-0.4593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.4354"
                                 y3="2.5371"
                                 z3="1.8423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.2693"
                                 y3="4.8711"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.0863"
                                 y3="-0.6872"
                                 z3="0.7828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.2763"
                                 y3="-0.7347"
                                 z3="-1.3406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.4506"
                                 y3="0.8265"
                                 z3="-0.5149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.3126"
                                 y3="0.6127"
                                 z3="0.3763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.5767"
                                 y3="3.8069"
                                 z3="2.4112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.4950"
                                 y3="4.9644"
                                 z3="1.6184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.1792"
                                 y3="6.1002"
                                 z3="-0.5890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.2241"
                                 y3="-1.4164"
                                 z3="1.1283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.4093"
                                 y3="-1.5472"
                                 z3="-1.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.5884"
                                 y3="0.0974"
                                 z3="-0.1693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.4455"
                                 y3="-0.1997"
                                 z3="0.3301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.4752"
                                 y3="-1.0240"
                                 z3="0.6522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.4939"
                                 y3="-1.2797"
                                 z3="-0.5513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.2054"
                                 y3="3.9753"
                                 z3="-2.3568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.4778"
                                 y3="1.6545"
                                 z3="2.4724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.1410"
                                 y3="-1.0117"
                                 z3="1.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.4442"
                                 y3="-0.9721"
                                 z3="-1.9976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.5904"
                                 y3="1.7064"
                                 z3="-1.1354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.3930"
                                 y3="1.4461"
                                 z3="1.0571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.7460"
                                 y3="3.9011"
                                 z3="3.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.6083"
                                 y3="5.9343"
                                 z3="2.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.3274"
                                 y3="7.0076"
                                 z3="0.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.9476"
                                 y3="6.0897"
                                 z3="-1.3689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.8075"
                                 y3="6.1711"
                                 z3="-1.0584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.1303"
                                 y3="-2.2834"
                                 z3="1.7766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.4402"
                                 y3="-2.3867"
                                 z3="-2.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.5609"
                                 y3="0.4128"
                                 z3="-0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.2924"
                                 y3="0.0200"
                                 z3="0.9748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.4643"
                                 y3="-3.5772"
                                 z3="1.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.4539"
                                 y3="-4.0456"
                                 z3="-0.8079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 1 O 9 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">474.3559999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12,22,24,27H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,21,23,22,24,28,30,29,31,20,17,18,32,33,14,15,16,13,12,3,6,8,9,7,10,11,4,5,1,2/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(24,27)(25,26,28,29)(30,31)(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1,26.1,28.1,29.1/rA:50SSO1OOOOO1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s1;s1;s2;s2;;;s13;s12s14;s3s12s13;s13;s13;s14;s15;s17;s18;s17;s18;s19;s20s25;s20;s21;s22;s23;s24;s4s28s30;s5s29s31;s12;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.158429 4.166183 0.000000 9.823775 9.422192 5.844988 8.431373 8.442255 10.977867 10.695428 10.226746 9.891637 10.038201 8.913874 3.696949 4.290621 2.780701 2.372381 4.645960 5.113407 5.118293 2.438333 1.395044 5.927843 6.468837 5.509060 4.876861 1.405352 0.000000 10.502663 10.545780 5.322483 9.305391 9.291279 11.722357 11.747590 11.056166 10.219527 11.072930 10.341358 3.010371 4.892806 3.807119 2.512494 4.384599 5.857916 5.851860 4.321173 1.488017 7.039327 6.963073 5.893492 5.966226 3.797161 2.502476 0.000000 3.417230 7.216447 5.171952 2.386239 7.068698 4.736377 8.841678 3.371117 4.084186 6.774465 7.015891 5.844734 3.781677 4.614288 5.726803 4.874276 2.415097 4.188611 4.817977 6.821297 1.394881 4.337393 2.789625 5.026370 6.064089 6.953295 8.076153 0.000000 7.731719 3.417101 4.288074 7.389577 2.386214 9.316961 4.736381 7.159088 7.795480 3.371062 4.084146 5.453910 3.781597 4.920743 5.738531 4.349122 4.332468 2.415109 5.568086 6.959595 4.202989 1.394977 5.478407 2.789684 6.815284 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.0282 381.3045 27.7951 15.7455 14.4517 9.0448 -10.6766 50.0380 -35.3710 147.8482</array>
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                  </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>
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                                 y3="3.332337"
                                 z3="-1.616341">
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                                 x3="1.308177"
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                                 y3="6.194553"
                                 z3="-0.486572">
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                                 x3="-2.430679"
                                 y3="-1.279195"
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                                 y3="-1.629653"
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                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 1 O 9 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">474.3559999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO3.2HO3S/c1-13-3-2-4-18-19(13)22-20(25)21(18,14-5-9-16(23)10-6-14)15-7-11-17(24)12-8-15;2*1-4(2)3/h2-12,22H,1H3;2*1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,21,23,22,24,28,30,29,31,20,17,18,32,33,14,15,16,13,12,4,5,3;6,8,9,1;7,10,11,2/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(23,24);2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;2*2.1,3.1,4.3/rA:50S3S3O1O1O1OOO1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;s13;s12s14;s3s12s13;s13;s13;s14;s15;s17;s18;s17;s18;s19;s20s25;s20;s21;s22;s23;s24;s4s28s30;s5s29s31;s12;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 10.287532 0.000000 7.664474 8.005617 0.000000 2.101437 10.071348 6.735863 0.000000 10.171361 2.090548 6.368478 9.744352 0.000000 1.829034 11.499586 9.194780 2.706197 11.548728 0.000000 11.601649 1.828177 8.842661 11.539738 2.708124 12.924483 0.000000 1.614636 9.022773 7.655496 3.032005 9.128710 2.840238 10.308587 0.000000 1.609186 11.266738 7.902571 3.202198 11.002041 2.769713 12.431619 2.785988 0.000000 9.036131 1.613962 7.867250 9.056658 3.039884 10.235771 2.840086 7.673749 10.008458 0.000000 11.156549 1.609020 9.038308 10.783118 3.169393 12.197470 2.772115 9.902156 12.276563 2.784324 0.000000 8.788873 8.779228 2.362768 7.362240 7.112575 10.034331 9.794271 8.921385 9.240130 8.905605 9.465511 0.000000 7.070409 7.045908 2.548401 5.741786 5.743917 8.313925 8.313885 6.936308 7.803387 6.927085 7.738312 2.396073 0.000000 7.960700 7.828376 3.650511 6.340444 6.557440 8.973823 9.176361 7.951959 8.785702 7.885600 8.256358 2.311018 1.535744 0.000000 8.912427 8.787770 3.548225 7.273365 7.287502 9.965159 9.979043 9.039787 9.564429 8.966103 9.252617 1.419707 2.411967 1.417192 0.000000 7.750379 7.888661 1.253298 6.534198 6.298997 9.126219 8.905042 7.761005 8.192928 7.845001 8.731175 1.395412 1.587851 2.424488 2.344434 0.000000 5.568236 7.514415 3.172363 4.207298 6.522906 6.784044 8.884221 5.548674 6.352059 7.068914 8.256452 3.509411 1.539017 2.515290 3.504486 2.584472 0.000000 7.589037 5.553211 3.082722 6.542149 4.205845 8.911062 6.785931 7.126507 8.394203 5.558616 6.298642 3.392723 1.540244 2.585376 3.473008 2.494470 2.567760 0.000000 8.198139 8.001478 5.019925 6.447055 7.001344 8.972691 9.503988 8.162725 9.212026 8.076421 8.180005 3.634875 2.670462 1.403701 2.442818 3.814855 3.227595 3.405956 0.000000 10.003322 9.809804 4.857038 8.226273 8.326383 10.910015 11.010800 10.215523 10.680033 10.103303 10.111657 2.542160 3.770224 2.488365 1.412023 3.707844 4.757106 4.744584 2.891609 0.000000 4.953498 6.955376 4.409066 3.699468 6.352566 6.045050 8.474831 4.677097 6.028271 6.333040 7.605600 4.814941 2.563915 3.356790 4.603911 3.884910 1.424162 2.987460 3.578699 5.756657 0.000000 7.178525 4.984264 3.159768 6.518709 3.699157 8.664445 6.066883 6.539613 7.876927 4.754210 6.038823 4.322845 2.551821 3.896749 4.711033 3.128571 3.045200 1.425899 4.739427 6.050625 3.257139 0.000000 5.119867 8.813691 3.268254 3.692412 7.774982 6.337478 10.111144 5.485637 5.642650 8.276366 9.631349 3.722584 2.578988 3.332044 3.927222 2.929595 1.423865 3.821808 4.108358 5.078038 2.455412 4.142310 0.000000 8.783771 5.073265 4.206548 7.667490 3.695501 9.998248 6.327229 8.230845 9.695441 5.450174 5.540170 3.971666 2.590698 2.936260 3.745172 3.484990 3.764929 1.422319 3.395648 4.743640 3.989292 2.458650 5.069238 0.000000 9.350939 9.089740 6.012520 7.477668 8.059882 9.985894 10.566574 9.425071 10.350755 9.299804 9.112764 4.189860 3.909908 2.422988 2.786071 4.762903 4.525701 4.668350 1.417241 2.481001 4.936711 6.054191 5.196921 4.439635 0.000000 10.170259 9.911337 5.936339 8.284393 8.645691 10.886202 11.251603 10.353513 11.014933 10.216069 10.010007 3.763371 4.320293 2.805620 2.398160 4.710454 5.135715 5.198825 2.460868 1.419810 5.851727 6.591678 5.593458 4.997989 1.415642 0.000000 11.122112 10.942602 5.408452 9.372162 9.305155 12.068493 12.001800 11.426237 11.649888 11.312448 11.289632 3.084130 4.951083 3.878727 2.559196 4.458517 5.965404 5.901236 4.407939 1.516425 7.096661 7.111503 6.080495 5.907657 3.880658 2.574263 0.000000 3.697031 7.817010 5.410439 2.429846 7.458644 4.657726 9.356357 3.548037 4.927336 6.964727 8.465085 5.946121 3.859789 4.558641 5.744983 5.022351 2.458722 4.362883 4.632014 6.820008 1.402647 4.430591 2.836881 5.370372 5.877047 6.835971 8.135571 0.000000 8.029575 3.740953 4.309023 7.590116 2.429265 9.518375 4.684627 7.159199 8.751796 3.642400 4.953313 5.476456 3.850566 5.041757 5.840127 4.376280 4.389409 2.456667 5.744579 7.105643 4.358115 1.401522 5.518620 2.838132 7.010593 7.587176 8.137013 5.444616 0.000000 3.913457 9.514483 4.517336 2.417825 8.705363 5.032272 10.864904 4.561383 4.437260 8.775020 10.332021 5.095319 3.868257 4.542190 5.216606 4.317954 2.455940 4.972417 5.059034 6.257406 2.832950 5.115414 1.402054 6.218560 6.104007 6.619797 7.263226 2.472178 6.411721 0.000000 9.502101 3.857223 5.130377 8.604970 2.419227 10.756092 5.016110 8.741648 10.429653 4.516772 4.325848 5.202242 3.877618 4.339325 5.089163 4.639433 4.920778 2.454667 4.692861 6.025744 4.934694 2.835739 6.250201 1.404031 5.668082 6.245266 7.102932 6.240085 2.473075 7.329148 0.000000 2.997376 9.084003 5.467780 1.367289 8.583812 3.990650 10.539987 3.470682 3.986101 8.201156 9.819984 6.067930 4.377868 5.048505 6.003439 5.205882 2.841454 5.203477 5.275358 7.036348 2.449145 5.253300 2.450484 6.354546 6.397249 7.173992 8.208423 1.429886 6.399543 1.429016 7.338030 0.000000 9.174680 2.988249 5.172444 8.584526 1.369476 10.550335 3.995950 8.267954 10.014330 3.484468 3.946458 5.848376 4.376658 5.226599 6.000742 5.005333 5.183286 2.837603 5.734593 7.098554 5.100979 2.448781 6.447609 2.450251 6.855061 7.444521 8.134535 6.285928 1.430100 7.423405 1.427707 7.370759 0.000000 9.507873 9.509293 2.680883 8.123794 7.733905 10.784490 10.400431 9.708195 9.829693 9.690047 10.234409 1.020391 3.378726 3.290881 2.173832 2.121196 4.425783 4.273135 4.556773 2.885363 5.774089 5.082187 4.449024 4.796500 4.932732 4.260314 2.895016 6.858346 6.167010 5.778468 5.932207 6.866478 6.535662 0.000000 7.687268 7.507664 5.498636 5.999039 6.772037 8.379195 9.121581 7.530172 8.839057 7.469571 7.620208 4.490813 2.975074 2.180314 3.442899 4.389640 3.189327 3.450381 1.095042 3.986598 3.079877 4.643317 4.226438 3.438767 2.187943 3.454662 5.502918 4.040119 5.555590 4.979316 4.592833 4.894164 5.545983 5.466002 0.000000 5.688692 6.018610 4.822039 4.587652 5.549080 6.723374 7.616915 5.149439 6.854972 5.475154 6.567465 5.137168 2.758801 3.463214 4.817949 4.238024 2.183940 2.657159 3.502355 5.933654 1.095109 2.962886 3.447944 3.373805 4.883115 5.915348 7.336759 2.163159 3.819848 3.927871 4.150711 3.441196 4.352635 6.130797 2.823786 0.000000 6.405030 5.756769 2.801932 5.891389 4.589158 7.993128 6.763645 5.854321 6.959508 5.286077 6.913308 4.424710 2.731235 4.241254 4.990666 3.071392 2.790440 2.182552 5.183900 6.389837 3.106588 1.094366 3.599558 3.447800 6.527127 7.021588 7.392741 4.069664 2.166209 4.452595 3.929919 4.671487 3.442874 5.127685 5.102293 3.143976 0.000000 5.941417 9.398168 2.789412 4.572803 8.158709 7.180460 10.588759 6.409358 6.243196 8.969027 10.255968 3.145295 2.790303 3.423848 3.605626 2.542479 2.187504 4.147113 4.415203 4.709934 3.450159 4.524523 1.094468 5.366963 5.340089 5.454219 5.486359 3.931298 5.917680 2.159507 6.589288 3.439527 6.829057 3.689206 4.778479 4.356671 3.977063 0.000000 9.287291 5.881670 4.651053 7.966297 4.579742 10.381317 7.165941 8.850411 10.242746 6.352504 6.115904 3.817097 2.803154 2.534056 3.249951 3.703901 4.058403 2.182840 2.743812 3.998882 4.357272 3.450565 5.301719 1.093969 3.554989 4.086077 5.206758 5.724989 3.932089 6.477740 2.165266 6.662535 3.441571 4.635955 2.959488 3.796628 4.351901 5.536627 0.000000 9.750253 9.450985 7.052239 7.842909 8.609602 10.215790 11.000124 9.805959 10.851944 9.668669 9.306458 5.283595 4.831979 3.418127 3.880566 5.809233 5.297682 5.477427 2.179262 3.462470 5.479424 6.838453 5.991277 5.130841 1.094628 2.175342 4.748721 6.290164 7.715540 6.749769 6.244750 6.873167 7.468259 6.021886 2.518624 5.340343 7.347685 6.238185 4.219110 0.000000 11.104398 10.808642 6.940814 9.163136 9.559031 11.727227 12.138334 11.338630 11.951664 11.180289 10.808594 4.687176 5.415190 3.901810 3.396183 5.736412 6.203341 6.264551 3.447512 2.169452 6.887955 7.666048 6.593709 5.968043 2.174129 1.096298 2.776215 7.815221 8.624565 7.561139 7.149497 8.115198 8.404607 5.040380 4.351985 6.940984 8.113562 6.413453 4.995214 2.493173 0.000000 11.925207 11.689374 6.501545 10.092886 10.104791 12.764211 12.778815 12.261511 12.499457 12.116727 11.917796 4.162554 5.878161 4.658691 3.466902 5.519328 6.848446 6.802283 4.919343 2.170713 7.896802 8.071862 6.972237 6.679461 4.092188 2.678797 1.102233 8.897127 9.064780 8.086222 7.843354 8.979656 8.965330 3.993651 5.994264 8.100895 8.400512 6.422854 5.866758 4.766235 2.421411 0.000000 11.641960 10.677770 5.288383 9.998938 8.923408 12.705065 11.597144 11.848664 12.133298 11.156869 11.060927 3.095829 5.131311 4.243457 2.895805 4.458471 6.327301 5.864423 4.927119 2.184845 7.487239 7.005122 6.539600 5.773153 4.538314 3.314649 1.107414 8.625926 7.911777 7.813947 6.838032 8.772539 7.836485 2.714177 6.004428 7.647127 7.347045 5.911506 5.132009 5.435715 3.553975 1.779861 0.000000 10.858341 11.533477 5.258165 9.132442 9.872488 11.811978 12.579872 11.293974 11.255355 11.789883 11.991238 3.102430 5.145413 4.249445 2.903512 4.447689 5.981171 6.265506 4.919929 2.184125 7.214007 7.367807 5.837325 6.500674 4.524606 3.302933 1.107532 8.144692 8.489838 6.949128 7.745255 8.027163 8.658647 2.725946 5.993179 7.607316 7.489789 5.100702 5.918936 5.416352 3.537281 1.779639 1.785727 0.000000 3.595473 7.698596 6.387997 2.665878 7.637211 4.318249 9.297400 3.158129 5.038461 6.728315 8.255138 6.935720 4.744524 5.385444 6.654879 6.004427 3.457977 5.020817 5.267529 7.684911 2.182370 4.999997 3.931048 5.882027 6.482380 7.568091 9.056452 1.094430 5.811734 3.457052 6.592746 2.181271 6.575996 7.873941 4.499408 2.511382 4.723211 5.025394 6.257683 6.751919 8.514373 9.774748 9.549630 9.126326 0.000000 8.013243 3.687372 4.836296 7.859297 2.662793 9.573260 4.365059 7.031901 8.635436 3.333631 5.122083 6.320272 4.731868 6.027020 6.804471 5.130412 5.070798 3.456522 6.759090 8.107599 4.963388 2.180845 6.069989 3.932267 8.056403 8.634681 9.097201 5.869539 1.094352 6.830050 3.457435 6.763593 2.181450 6.950960 6.526576 4.497522 2.516424 6.480141 5.026232 8.759099 9.682865 10.055942 8.850157 9.386398 6.159261 0.000000 3.973908 10.540219 5.029044 2.639089 9.688757 4.996175 11.841106 4.940308 4.158558 9.770065 11.399096 5.625212 4.760894 5.363405 5.842972 4.954226 3.457463 5.939044 5.918546 6.793321 3.927220 6.046988 2.184384 7.207308 6.840982 7.222804 7.644564 3.454343 7.350251 1.094638 8.338400 2.175801 8.411692 6.170244 5.927629 5.022078 5.302346 2.510322 7.440671 7.490463 8.100923 8.447525 8.233163 7.183084 4.345912 7.712521 0.000000 10.471624 3.889378 6.085682 9.525041 2.642512 11.654905 4.966578 9.681403 11.454625 4.862116 3.997377 5.901132 4.773288 4.977333 5.648403 5.523919 5.869045 3.455989 5.140768 6.390749 5.838823 3.930180 7.212795 2.185418 5.918462 6.478478 7.422326 7.130091 3.456098 8.298439 1.094755 8.274400 2.176344 6.583672 5.045878 4.989476 5.024385 7.536670 2.517516 6.377830 7.273398 8.053406 7.106998 8.178901 7.417256 4.347297 9.316412 0.000000 2.291784 11.375461 8.984325 2.275469 11.387250 1.003947 12.883346 3.255350 3.432469 10.198306 11.979124 9.600180 7.892134 8.405869 9.409940 8.785074 6.373951 8.564363 8.294714 10.274651 5.616608 8.472921 5.962200 9.588762 9.234756 10.160121 11.458964 4.223607 9.387229 4.676483 10.413912 3.580055 10.336760 10.377682 7.691470 6.296891 7.881633 6.831855 9.880164 9.404927 10.960103 12.099774 12.145902 11.233670 3.889622 9.554683 4.705556 11.274243 0.000000 11.532125 2.291835 8.203787 11.434423 2.288032 12.945804 1.003978 10.316104 12.272736 3.257479 3.433269 9.220490 7.908337 8.818282 9.514763 8.342101 8.567962 6.387115 9.277556 10.566343 8.311636 5.627280 9.746462 5.980941 10.340840 10.920684 11.473350 9.265501 4.233426 10.574362 4.692354 10.376087 3.595369 9.759385 8.998505 7.523982 6.308106 10.135782 6.855354 10.860890 11.818994 12.283510 11.010473 12.019177 9.320860 3.891934 11.518693 4.723055 12.911555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0988306 0.0705888 0.0463584</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= 354 354 354 355 355 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 28920 NPrTT= 147895 LenC2= 21353 LenP2D= 63539.</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= 380 RedAO= T EigKep= 4.81D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 346 346 349 349 349 MxSgAt= 50 MxSgA2= 50.</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">-2334.48727221941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.72842340362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.758848815792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2334.45417977903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.725756375416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.29099165047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.163188128561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.61023172939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.319240078921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.57806109817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032170631222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.74137356368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163312465507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.75426852388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012894960201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76076749701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006498973126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76112126895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353771938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76119071642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069447475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76119591058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005194163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76120448257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008571987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76122390394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019421374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76121432055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009583399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76122519256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010872012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76122568190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76122568915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76122568969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76122568970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.76122568966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-2335.76122569</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.331215134016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.301200007096e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.584471329677e+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=      456410 IEndB=      456410 NGot=   939524096 MDV=   939229107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229107 LenY=   939084266</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">5.29010837e-01 2.88535280e+00 6.85521188e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 8 8 8 8 8 8 8 8 8 7 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022883865 0.008252150 0.025259417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030528274 0.007516191 -0.018757742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008098725 -0.017381443 -0.040238436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026855795 0.040123539 0.071466097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049842022 0.039184602 -0.058234620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066039446 -0.006112111 0.028803599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070620008 -0.010784068 -0.008782651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.110013234 -0.123043754 0.021235082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036962235 0.054000193 -0.142931894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.108052885 -0.112405544 -0.058292572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002476505 0.045834145 0.150839049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002897932 -0.006644516 -0.013165435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002327397 0.031947621 -0.002915352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005902260 -0.013626424 0.003793896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744781 -0.001953799 0.004111704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009066920 0.010141894 0.023813418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001613604 0.001134224 -0.004054999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002453224 0.010100589 0.002984284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003226859 -0.005065144 0.005921807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890801 0.019711152 0.005442249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003298901 -0.007469468 0.011747112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001275620 -0.011543090 -0.007975899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013937304 0.001695461 0.001980155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020206397 -0.004208587 0.000920415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001544932 0.006303654 0.010555233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522107 -0.004466395 0.014190239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000462844 0.005488208 -0.004776511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003152652 -0.009564348 0.009238696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003822194 -0.008931250 -0.010696170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010959575 0.007441930 -0.005443767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010831250 0.000283128 0.005756437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033239079 0.020977598 -0.010033288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032037662 0.024697700 0.002480827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504523 0.000561540 -0.007124813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000316795 -0.006103725 0.003091344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006780876 0.000441807 -0.001942272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005025646 0.002422755 -0.002231912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002943115 0.004106986 -0.004335140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008372006 0.007816109 0.002469253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919888 0.000560236 0.005722075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320025 0.006026640 0.000254751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455885 0.003241551 0.002312498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003694914 0.002732948 -0.008147797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006029593 0.003245923 -0.006459811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001537655 -0.005108534 0.002673840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001701196 -0.004943178 -0.002573329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005939991 -0.000758914 -0.001413179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005030949 -0.001072342 0.002959324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940519 -0.002519486 0.007612804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002862567 -0.002284355 -0.007108017</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.150839049</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030993795</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">-2335.94545643570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548644163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030005927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94547468475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011756882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548695072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012265974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548711647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548725438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548730051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548730306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548730327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548730331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548730324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-2335.94548730</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.326747332907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.264502622606e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.404567648837e+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=      456410 IEndB=      456410 NGot=   939524096 MDV=   939229107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229107 LenY=   939084266</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="380">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380</array>
                     <array dataType="xsd:string" dictRef="x:label" size="380">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V 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="380">-88.323577 -88.322148 -18.824593 -18.824155 -18.822052 -18.821327 -18.814600 -18.814287 -18.813578 -18.812929 -18.783362 -14.080383 -10.045951 -9.999250 -9.998179 -9.984770 -9.983487 -9.971057 -9.968229 -9.954628 -9.952378 -9.948210 -9.948059 -9.947683 -9.947227 -9.947215 -9.946209 -9.945494 -9.942859 -9.940974 -9.938638 -9.935250 -9.929745 -7.913896 -7.912502 -5.933941 -5.933250 -5.932580 -5.931871 -5.929866 -5.928397 -1.023728 -1.022638 -0.998251 -0.964966 -0.964568 -0.941318 -0.940480 -0.923284 -0.922565 -0.919869 -0.832736 -0.810649 -0.807927 -0.772489 -0.732723 -0.721171 -0.718393 -0.704181 -0.699742 -0.667713 -0.659433 -0.640743 -0.640026 -0.603447 -0.595673 -0.590053 -0.585042 -0.570396 -0.558370 -0.546885 -0.513564 -0.512239 -0.509329 -0.496365 -0.483029 -0.477786 -0.473142 -0.471248 -0.449876 -0.445935 -0.444246 -0.438079 -0.434823 -0.434302 -0.433428 -0.429051 -0.424897 -0.416105 -0.413262 -0.410559 -0.408600 -0.404203 -0.396821 -0.390203 -0.387917 -0.377642 -0.376555 -0.369008 -0.364578 -0.362630 -0.357180 -0.353843 -0.351434 -0.345624 -0.344416 -0.335228 -0.321588 -0.316849 -0.306604 -0.302597 -0.302082 -0.298388 -0.297606 -0.286947 -0.286458 -0.272253 -0.268468 -0.267888 -0.266516 -0.264367 -0.263881 -0.258233 -0.254532 -0.246136 -0.238912 -0.227160 -0.191887 -0.189987 -0.114814 -0.114213 -0.092180 -0.081973 -0.078748 -0.072002 -0.065936 -0.063050 -0.041495 -0.038474 -0.035301 0.013898 0.014516 0.021150 0.040733 0.042998 0.054879 0.058062 0.061222 0.065150 0.072546 0.073953 0.078875 0.087182 0.100625 0.104304 0.112931 0.115435 0.118150 0.122732 0.127218 0.129614 0.134273 0.138088 0.144678 0.146841 0.147395 0.151077 0.153374 0.157065 0.161487 0.172651 0.184489 0.191889 0.195892 0.205454 0.210428 0.216252 0.219491 0.230428 0.234755 0.238640 0.247646 0.248400 0.259444 0.263861 0.265531 0.271751 0.280075 0.282037 0.285058 0.292839 0.295684 0.299449 0.308676 0.312046 0.314572 0.322066 0.323211 0.331840 0.333480 0.336694 0.339282 0.343768 0.352839 0.357275 0.358893 0.360363 0.365974 0.377596 0.378010 0.381424 0.384298 0.384762 0.390527 0.393892 0.398833 0.401703 0.411052 0.414179 0.418336 0.420206 0.427105 0.434038 0.440864 0.450438 0.455524 0.461018 0.468114 0.471569 0.476287 0.480430 0.486686 0.489538 0.499408 0.503075 0.508510 0.516204 0.523600 0.526671 0.531937 0.537385 0.552204 0.558278 0.563634 0.575519 0.582537 0.583708 0.593781 0.594301 0.598703 0.606596 0.610111 0.615882 0.616253 0.623685 0.628693 0.630185 0.635288 0.638989 0.641316 0.646265 0.656891 0.663569 0.666726 0.691271 0.697139 0.704510 0.709512 0.714559 0.717442 0.724126 0.729607 0.732695 0.739784 0.757131 0.761090 0.773407 0.776093 0.792439 0.793256 0.802708 0.813393 0.821028 0.826057 0.826304 0.833800 0.843758 0.859922 0.870279 0.875803 0.882947 0.891453 0.894526 0.899323 0.916811 0.927372 0.929308 0.934633 0.951724 0.957735 0.966895 0.984013 0.990198 0.997526 1.002437 1.003905 1.011745 1.022548 1.030722 1.038696 1.055315 1.070338 1.096126 1.115886 1.143280 1.179236 1.192317 1.196386 1.222732 1.242082 1.248397 1.259966 1.296279 1.309140 1.318225 1.337411 1.344223 1.352577 1.402585 1.419769 1.455725 1.476617 1.502523 1.521121 1.530096 1.537575 1.704905 1.707698 1.737878 4.992704 4.994069 5.010032 5.011644 5.043322 5.046126 7.089835 7.091446 22.235013 22.337072 22.365404 22.456657 22.509050 22.522719 22.530448 22.536242 22.539655 22.579191 22.595500 22.613066 22.619730 22.668463 22.672418 22.680771 22.689427 22.733760 22.736585 22.754012 22.778906 31.484159 41.343666 41.344100 41.360519 41.360529 41.410349 41.410839 41.513000 41.513535 41.550743 191.284040 191.285650</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="380">121.098348 121.098337 29.117897 29.117925 29.118563 29.118585 29.118155 29.118144 29.118165 29.118174 29.116533 22.043578 15.955593 15.956519 15.956502 15.952887 15.954865 15.954679 15.954375 15.955053 15.951830 15.953528 15.953968 15.954040 15.953837 15.953915 15.953840 15.953895 15.953680 15.954218 15.955086 15.955733 15.955928 18.407623 18.407588 17.469956 17.474532 17.469834 17.474518 17.480165 17.480234 2.605392 2.605629 2.455260 2.628090 2.629838 2.773473 2.773747 2.907148 2.907246 2.045761 1.522670 1.564296 1.576992 1.568994 1.566785 1.616017 1.624221 1.756887 1.828775 1.842693 1.499218 3.016463 2.994508 1.690055 1.455356 1.521645 1.587437 1.703675 1.662156 1.444138 1.374640 1.532590 1.821226 1.640650 2.011153 1.377072 2.105719 1.809086 1.494867 1.442282 1.616400 1.422333 2.018404 2.125312 2.367459 1.603780 1.508318 1.205364 1.239679 1.297128 1.414019 1.690769 1.476668 1.717985 1.922460 1.368153 2.088575 1.618026 1.925790 1.771199 1.676458 1.405429 1.397352 1.445243 1.593167 1.592596 1.734111 1.786385 1.554269 2.238251 2.235709 2.305102 2.306923 2.282241 2.280812 1.234418 2.359139 2.377026 1.565456 2.368374 2.305036 1.494515 2.028535 1.785046 2.018067 1.611511 2.969550 2.944870 3.307878 3.315682 1.873151 1.403139 1.586443 1.602917 1.840660 1.624206 2.595984 3.142081 2.473516 3.157674 3.147459 1.347258 1.610933 1.658649 1.685060 1.746530 1.474656 1.461306 1.551280 1.376762 1.172152 1.377356 1.118050 1.541283 1.465714 1.346713 1.300558 1.374213 1.459476 1.338880 1.653962 1.910727 1.556341 1.495702 1.552235 1.315468 1.500209 1.945608 1.716212 0.998164 1.111249 1.327893 1.661751 1.340263 1.481474 1.725400 1.585080 1.443258 1.613242 1.520473 1.698046 2.034160 1.922060 1.636988 1.759875 1.457795 1.520686 1.547775 1.393827 1.513835 1.659157 1.790156 1.646457 2.088867 1.709602 1.913365 1.836099 1.710372 1.681477 2.193508 1.908692 1.940716 2.004859 2.141145 1.994503 2.156127 2.134083 2.179568 2.059700 1.945001 2.027599 1.781550 2.047875 2.079984 2.190732 1.816493 1.990231 2.096924 2.008387 2.353540 2.341991 2.208185 2.281924 2.212291 2.806881 2.389523 2.560639 2.301240 2.536730 2.437309 2.306137 2.284928 1.938456 2.065571 2.020664 2.179778 2.169774 2.240058 1.898618 2.236448 2.490365 2.489359 2.215051 2.858160 2.571020 2.716344 2.732187 2.654402 2.768831 2.538537 2.503335 2.639104 2.363347 2.427194 2.520320 2.555372 2.269449 2.416416 2.383668 2.370680 2.398011 2.348568 2.175171 2.506923 2.529520 2.597087 2.628800 2.611318 2.626903 2.545655 2.640770 2.791345 2.643323 2.424826 2.401149 2.535550 2.500899 2.595562 2.567186 2.664174 2.651006 2.748494 2.653484 2.635071 2.565405 2.640493 2.618105 2.820120 2.853451 2.792509 2.959532 2.848021 2.957398 2.940235 2.877600 2.909269 2.727000 2.824762 2.944875 2.926029 2.992782 3.033026 2.938155 2.911577 2.971120 2.919731 3.018466 2.720778 2.858467 2.851529 2.723022 2.917325 2.836578 2.716350 2.945759 2.699451 2.666591 2.782742 2.753286 2.899538 2.736393 3.601715 4.474992 4.049317 4.371061 4.606228 3.748105 3.170443 3.222473 2.969587 3.202341 3.054379 4.046423 4.803164 4.422687 5.268799 5.275694 5.262171 13.815851 13.816656 13.865835 13.862605 13.841489 13.845193 29.592311 29.592275 57.409085 57.407370 57.407866 57.399640 57.409119 57.405907 57.407188 57.407025 57.405526 57.405514 57.395972 57.396251 57.399329 57.396806 57.399357 57.400993 57.405696 57.394417 57.385346 57.390056 57.390797 80.072129 105.859810 105.859777 105.857404 105.857350 105.854554 105.854556 105.840201 105.840098 105.840743 495.043739 495.044783</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.326747332907D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 20:31:48 2017</scalar>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O O O O N C C 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 H H H</array>
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                     </list>
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O O O O N C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">1.123201 1.123894 -0.188324 -0.406215 -0.407777 -0.553430 -0.552183 -0.465398 -0.453928 -0.464620 -0.457289 -0.407895 -0.161781 0.236707 0.081214 0.023320 0.463482 0.374746 -0.384255 0.379946 -0.359958 -0.293396 -0.343119 -0.341845 -0.249411 -0.407254 -0.822820 -0.335742 -0.343610 -0.345397 -0.359763 0.288775 0.297400 0.337692 0.253455 0.266334 0.280135 0.249943 0.267004 0.236380 0.238279 0.243530 0.235549 0.235577 0.268500 0.265542 0.264887 0.265994 0.401660 0.402263</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">3.23804780e-01 5.30293800e+00 3.13142256e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8230 13.4787 0.7959</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.5273</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-256.1793 -214.1726 -203.4066</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5614 -20.6973 3.1257</array>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000041238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H17NO9S2)]</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="-5.27825"
                        y3="-3.37803"
                        z3="0.03241"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.9923"
                        y3="-3.66531"
                        z3="0.54873"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1014"
                        y3="1.41145"
                        z3="-2.96846"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.83694"
                        y3="-1.49012"
                        z3="0.84302"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.7728"
                        y3="-1.99556"
                        z3="-0.68987"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.47519"
                        y3="-3.57031"
                        z3="1.40198"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.27229"
                        y3="-4.24953"
                        z3="-0.61856"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.99987"
                        y3="-4.34172"
                        z3="0.2424"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.11273"
                        y3="-3.45344"
                        z3="-1.34142"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.66697"
                        y3="-4.58229"
                        z3="0.46202"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.70826"
                        y3="-3.43952"
                        z3="1.97188"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.15286"
                        y3="3.33234"
                        z3="-1.61634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.04363"
                        y3="1.25397"
                        z3="-0.42907"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.11434"
                        y3="2.45745"
                        z3="0.52233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.19152"
                        y3="3.65348"
                        z3="-0.23397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.01275"
                        y3="1.96364"
                        z3="-1.84917"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.24809"
                        y3="0.45901"
                        z3="-0.16813"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.30465"
                        y3="0.36957"
                        z3="-0.43061"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.0988"
                        y3="2.51398"
                        z3="1.9248"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.27707"
                        y3="4.93473"
                        z3="0.3533"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.24667"
                        y3="-0.59985"
                        z3="0.78425"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.30818"
                        y3="-0.8148"
                        z3="-1.22461"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.47237"
                        y3="0.82337"
                        z3="-0.79725"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.47953"
                        y3="0.73396"
                        z3="0.28344"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.18232"
                        y3="3.78359"
                        z3="2.54904"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.2730"
                        y3="4.96396"
                        z3="1.77281"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.3607"
                        y3="6.19455"
                        z3="-0.48657"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.43068"
                        y3="-1.2792"
                        z3="1.10679"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.44675"
                        y3="-1.62965"
                        z3="-1.2873"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.6624"
                        y3="0.14732"
                        z3="-0.49308"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.62797"
                        y3="-0.07179"
                        z3="0.22726"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.65911"
                        y3="-0.89621"
                        z3="0.48321"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.62693"
                        y3="-1.25495"
                        z3="-0.57179"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.20054"
                        y3="4.00913"
                        z3="-2.3785"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.02084"
                        y3="1.60175"
                        z3="2.52552"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30634"
                        y3="-0.90042"
                        z3="1.25828"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.41405"
                        y3="-1.08097"
                        z3="-1.79672"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.48832"
                        y3="1.62605"
                        z3="-1.5411"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4864"
                        y3="1.64492"
                        z3="0.88914"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.17465"
                        y3="3.85446"
                        z3="3.64135"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.33718"
                        y3="5.93512"
                        z3="2.27739"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.43198"
                        y3="7.09048"
                        z3="0.15151"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.24868"
                        y3="6.18965"
                        z3="-1.14826"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.53228"
                        y3="6.3188"
                        z3="-1.12983"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.43658"
                        y3="-2.10223"
                        z3="1.82815"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.45775"
                        y3="-2.54655"
                        z3="-1.88461"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.60902"
                        y3="0.40664"
                        z3="-0.97774"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.53837"
                        y3="0.19081"
                        z3="0.77563"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.25458"
                        y3="-2.81763"
                        z3="2.02866"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.15795"
                        y3="-3.66191"
                        z3="-1.42454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 17 N 1 O 9 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">474.3559999999997</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/C21H15NO3.2HO3S/c1-13-3-2-4-18-19(13)22-20(25)21(18,14-5-9-16(23)10-6-14)15-7-11-17(24)12-8-15;2*1-4(2)3/h2-12,22H,1H3;2*1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,21,23,22,24,28,30,29,31,20,17,18,32,33,14,15,16,13,12,4,5,3;6,8,9,1;7,10,11,2/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(23,24);2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;2*2.1,3.1,4.3/rA:50S3S3O1O1O1OOO1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;s13;s12s14;s3s12s13;s13;s13;s14;s15;s17;s18;s17;s18;s19;s20s25;s20;s21;s22;s23;s24;s4s28s30;s5s29s31;s12;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s6;s7;/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-14158.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=000041238-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">000041238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 16 16 16 16 16 14 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 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">0.000136 0.000025 0.072216 0.018133</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">-3.301961e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3577.7657939376</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">884</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">127</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="-5.278249"
                                 y3="-3.378027"
                                 z3="0.032413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.992301"
                                 y3="-3.665313"
                                 z3="0.548727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.101395"
                                 y3="1.411452"
                                 z3="-2.96846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.836939"
                                 y3="-1.490117"
                                 z3="0.843018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.772805"
                                 y3="-1.995558"
                                 z3="-0.689873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.475192"
                                 y3="-3.570306"
                                 z3="1.401983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.272291"
                                 y3="-4.24953"
                                 z3="-0.618556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.999866"
                                 y3="-4.341716"
                                 z3="0.242396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.112735"
                                 y3="-3.45344"
                                 z3="-1.341423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.666966"
                                 y3="-4.582286"
                                 z3="0.462018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.708255"
                                 y3="-3.439524"
                                 z3="1.971883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.152858"
                                 y3="3.332337"
                                 z3="-1.616341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.043625"
                                 y3="1.253969"
                                 z3="-0.429067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.114335"
                                 y3="2.457448"
                                 z3="0.522325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.191515"
                                 y3="3.653479"
                                 z3="-0.233973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.012747"
                                 y3="1.963639"
                                 z3="-1.849168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.248091"
                                 y3="0.459011"
                                 z3="-0.168133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.304653"
                                 y3="0.369572"
                                 z3="-0.430609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.098795"
                                 y3="2.51398"
                                 z3="1.924801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.277074"
                                 y3="4.934727"
                                 z3="0.353303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.246668"
                                 y3="-0.599854"
                                 z3="0.784253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.308177"
                                 y3="-0.814803"
                                 z3="-1.224606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.472365"
                                 y3="0.823367"
                                 z3="-0.797252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.479532"
                                 y3="0.733963"
                                 z3="0.283442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.182322"
                                 y3="3.783593"
                                 z3="2.549043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.273001"
                                 y3="4.963964"
                                 z3="1.772806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.3607"
                                 y3="6.194553"
                                 z3="-0.486572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.430679"
                                 y3="-1.279195"
                                 z3="1.106794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.446751"
                                 y3="-1.629653"
                                 z3="-1.2873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.662402"
                                 y3="0.147317"
                                 z3="-0.493077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.627971"
                                 y3="-0.071788"
                                 z3="0.227255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.659107"
                                 y3="-0.896208"
                                 z3="0.483208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.626932"
                                 y3="-1.254951"
                                 z3="-0.571788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.20054"
                                 y3="4.009127"
                                 z3="-2.378496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.020843"
                                 y3="1.601745"
                                 z3="2.525522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.306335"
                                 y3="-0.900417"
                                 z3="1.258278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.414045"
                                 y3="-1.080972"
                                 z3="-1.796724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.488318"
                                 y3="1.626051"
                                 z3="-1.541096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.4864"
                                 y3="1.644923"
                                 z3="0.889143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.174651"
                                 y3="3.854464"
                                 z3="3.641348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.33718"
                                 y3="5.935119"
                                 z3="2.277394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.431979"
                                 y3="7.090482"
                                 z3="0.15151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.24868"
                                 y3="6.18965"
                                 z3="-1.148262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.532275"
                                 y3="6.318803"
                                 z3="-1.129832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.436577"
                                 y3="-2.102231"
                                 z3="1.82815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.457753"
                                 y3="-2.546551"
                                 z3="-1.884614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.609019"
                                 y3="0.406635"
                                 z3="-0.977744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.538366"
                                 y3="0.190814"
                                 z3="0.775625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.25458"
                                 y3="-2.817634"
                                 z3="2.028662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.157949"
                                 y3="-3.661912"
                                 z3="-1.424535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 1 O 9 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">474.3559999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO3.2HO3S/c1-13-3-2-4-18-19(13)22-20(25)21(18,14-5-9-16(23)10-6-14)15-7-11-17(24)12-8-15;2*1-4(2)3/h2-12,22H,1H3;2*1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,21,23,22,24,28,30,29,31,20,17,18,32,33,14,15,16,13,12,4,5,3;6,8,9,1;7,10,11,2/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(23,24);2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;2*2.1,3.1,4.3/rA:50S3S3O1O1O1OOO1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;s13;s12s14;s3s12s13;s13;s13;s14;s15;s17;s18;s17;s18;s19;s20s25;s20;s21;s22;s23;s24;s4s28s30;s5s29s31;s12;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 10.287532 0.000000 7.664474 8.005616 0.000000 2.101437 10.071348 6.735863 0.000000 10.171362 2.090548 6.368477 9.744352 0.000000 1.829034 11.499586 9.194780 2.706197 11.548728 0.000000 11.601649 1.828178 8.842660 11.539738 2.708124 12.924482 0.000000 1.614637 9.022773 7.655496 3.032005 9.128710 2.840238 10.308586 0.000000 1.609186 11.266738 7.902571 3.202198 11.002042 2.769713 12.431620 2.785989 0.000000 9.036131 1.613961 7.867250 9.056659 3.039884 10.235771 2.840085 7.673749 10.008459 0.000000 11.156549 1.609020 9.038307 10.783118 3.169393 12.197470 2.772115 9.902156 12.276563 2.784324 0.000000 8.788874 8.779227 2.362767 7.362240 7.112575 10.034331 9.794271 8.921385 9.240130 8.905604 9.465510 0.000000 7.070410 7.045907 2.548401 5.741787 5.743918 8.313925 8.313885 6.936308 7.803388 6.927085 7.738312 2.396073 0.000000 7.960700 7.828375 3.650511 6.340444 6.557441 8.973822 9.176360 7.951958 8.785702 7.885599 8.256357 2.311019 1.535744 0.000000 8.912427 8.787769 3.548225 7.273365 7.287502 9.965160 9.979043 9.039787 9.564429 8.966102 9.252617 1.419707 2.411966 1.417192 0.000000 7.750379 7.888660 1.253297 6.534199 6.298997 9.126220 8.905042 7.761005 8.192929 7.845000 8.731175 1.395412 1.587851 2.424489 2.344434 0.000000 5.568236 7.514415 3.172363 4.207298 6.522907 6.784043 8.884221 5.548674 6.352058 7.068914 8.256452 3.509411 1.539018 2.515291 3.504487 2.584472 0.000000 7.589037 5.553210 3.082722 6.542150 4.205845 8.911062 6.785931 7.126506 8.394203 5.558615 6.298642 3.392723 1.540244 2.585375 3.473008 2.494470 2.567761 0.000000 8.198139 8.001478 5.019925 6.447055 7.001344 8.972691 9.503988 8.162725 9.212026 8.076421 8.180004 3.634875 2.670462 1.403701 2.442818 3.814855 3.227595 3.405956 0.000000 10.003323 9.809803 4.857038 8.226273 8.326384 10.910014 11.010800 10.215523 10.680033 10.103303 10.111657 2.542161 3.770223 2.488366 1.412023 3.707845 4.757106 4.744584 2.891609 0.000000 4.953499 6.955375 4.409065 3.699469 6.352566 6.045051 8.474831 4.677097 6.028272 6.333040 7.605600 4.814940 2.563915 3.356789 4.603911 3.884910 1.424162 2.987460 3.578698 5.756657 0.000000 7.178525 4.984264 3.159768 6.518709 3.699158 8.664445 6.066883 6.539612 7.876927 4.754210 6.038823 4.322845 2.551821 3.896749 4.711033 3.128571 3.045200 1.425899 4.739427 6.050625 3.257138 0.000000 5.119867 8.813691 3.268254 3.692412 7.774983 6.337477 10.111144 5.485637 5.642650 8.276366 9.631349 3.722584 2.578989 3.332045 3.927222 2.929595 1.423865 3.821809 4.108358 5.078038 2.455412 4.142310 0.000000 8.783772 5.073265 4.206548 7.667490 3.695501 9.998247 6.327229 8.230844 9.695441 5.450174 5.540170 3.971667 2.590698 2.936260 3.745172 3.484990 3.764929 1.422319 3.395648 4.743640 3.989291 2.458650 5.069238 0.000000 9.350939 9.089739 6.012519 7.477668 8.059882 9.985894 10.566573 9.425071 10.350754 9.299804 9.112764 4.189860 3.909907 2.422988 2.786071 4.762903 4.525701 4.668350 1.417241 2.481000 4.936710 6.054190 5.196921 4.439636 0.000000 10.170259 9.911336 5.936339 8.284392 8.645691 10.886201 11.251603 10.353513 11.014932 10.216068 10.010006 3.763371 4.320292 2.805619 2.398160 4.710454 5.135715 5.198825 2.460868 1.419810 5.851726 6.591678 5.593458 4.997989 1.415642 0.000000 11.122112 10.942602 5.408452 9.372162 9.305156 12.068493 12.001800 11.426237 11.649888 11.312448 11.289632 3.084130 4.951082 3.878727 2.559197 4.458517 5.965405 5.901236 4.407940 1.516425 7.096661 7.111503 6.080495 5.907657 3.880658 2.574263 0.000000 3.697032 7.817009 5.410438 2.429846 7.458644 4.657726 9.356357 3.548037 4.927336 6.964727 8.465084 5.946121 3.859789 4.558640 5.744983 5.022351 2.458722 4.362883 4.632014 6.820007 1.402647 4.430590 2.836881 5.370371 5.877047 6.835970 8.135571 0.000000 8.029575 3.740953 4.309022 7.590116 2.429266 9.518374 4.684627 7.159199 8.751796 3.642400 4.953314 5.476455 3.850565 5.041756 5.840126 4.376279 4.389409 2.456666 5.744579 7.105643 4.358114 1.401521 5.518619 2.838131 7.010592 7.587175 8.137013 5.444615 0.000000 3.913458 9.514483 4.517337 2.417825 8.705364 5.032272 10.864904 4.561384 4.437260 8.775021 10.332022 5.095320 3.868257 4.542190 5.216606 4.317954 2.455940 4.972417 5.059035 6.257406 2.832950 5.115414 1.402054 6.218560 6.104007 6.619797 7.263226 2.472178 6.411721 0.000000 9.502102 3.857222 5.130377 8.604971 2.419227 10.756092 5.016109 8.741648 10.429654 4.516772 4.325847 5.202242 3.877619 4.339325 5.089163 4.639433 4.920778 2.454667 4.692861 6.025744 4.934694 2.835739 6.250201 1.404031 5.668082 6.245266 7.102932 6.240085 2.473075 7.329149 0.000000 2.997376 9.084002 5.467780 1.367289 8.583812 3.990649 10.539987 3.470682 3.986101 8.201156 9.819984 6.067930 4.377868 5.048505 6.003440 5.205883 2.841454 5.203477 5.275358 7.036348 2.449146 5.253300 2.450484 6.354546 6.397249 7.173991 8.208423 1.429886 6.399542 1.429016 7.338030 0.000000 9.174680 2.988249 5.172443 8.584526 1.369477 10.550334 3.995950 8.267954 10.014330 3.484468 3.946457 5.848375 4.376658 5.226598 6.000741 5.005333 5.183286 2.837602 5.734592 7.098553 5.100978 2.448781 6.447609 2.450250 6.855060 7.444520 8.134534 6.285927 1.430100 7.423405 1.427706 7.370758 0.000000 9.507873 9.509292 2.680884 8.123794 7.733906 10.784490 10.400431 9.708196 9.829693 9.690047 10.234409 1.020391 3.378726 3.290882 2.173832 2.121197 4.425784 4.273136 4.556773 2.885363 5.774089 5.082187 4.449025 4.796501 4.932731 4.260314 2.895015 6.858346 6.167010 5.778469 5.932208 6.866479 6.535662 0.000000 7.687269 7.507664 5.498635 5.999040 6.772038 8.379196 9.121581 7.530172 8.839058 7.469572 7.620208 4.490813 2.975074 2.180313 3.442899 4.389641 3.189328 3.450381 1.095041 3.986597 3.079877 4.643317 4.226439 3.438767 2.187942 3.454661 5.502917 4.040119 5.555589 4.979317 4.592833 4.894165 5.545982 5.466001 0.000000 5.688693 6.018609 4.822038 4.587653 5.549080 6.723374 7.616914 5.149439 6.854973 5.475154 6.567464 5.137168 2.758801 3.463213 4.817949 4.238024 2.183941 2.657159 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12.778815 12.261511 12.499457 12.116727 11.917796 4.162554 5.878161 4.658691 3.466902 5.519328 6.848446 6.802283 4.919344 2.170713 7.896802 8.071862 6.972237 6.679462 4.092189 2.678797 1.102233 8.897127 9.064780 8.086222 7.843355 8.979656 8.965330 3.993650 5.994264 8.100896 8.400512 6.422854 5.866759 4.766235 2.421411 0.000000 11.641960 10.677770 5.288383 9.998939 8.923408 12.705065 11.597143 11.848664 12.133298 11.156868 11.060927 3.095830 5.131310 4.243457 2.895805 4.458472 6.327301 5.864424 4.927119 2.184845 7.487239 7.005122 6.539601 5.773153 4.538314 3.314648 1.107414 8.625926 7.911776 7.813948 6.838032 8.772540 7.836484 2.714176 6.004427 7.647127 7.347044 5.911506 5.132009 5.435715 3.553975 1.779861 0.000000 10.858342 11.533476 5.258165 9.132442 9.872489 11.811978 12.579872 11.293975 11.255356 11.789883 11.991238 3.102431 5.145413 4.249446 2.903513 4.447690 5.981172 6.265506 4.919930 2.184125 7.214007 7.367807 5.837326 6.500674 4.524606 3.302933 1.107531 8.144692 8.489838 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5.616608 8.472920 5.962200 9.588761 9.234755 10.160120 11.458964 4.223607 9.387229 4.676483 10.413911 3.580054 10.336760 10.377682 7.691470 6.296891 7.881633 6.831855 9.880164 9.404927 10.960103 12.099774 12.145901 11.233670 3.889621 9.554683 4.705556 11.274243 0.000000 11.532125 2.291835 8.203787 11.434424 2.288031 12.945804 1.003978 10.316104 12.272736 3.257479 3.433269 9.220489 7.908337 8.818282 9.514763 8.342101 8.567962 6.387115 9.277556 10.566343 8.311636 5.627281 9.746463 5.980941 10.340841 10.920684 11.473351 9.265500 4.233427 10.574362 4.692354 10.376087 3.595370 9.759385 8.998506 7.523982 6.308107 10.135782 6.855354 10.860890 11.818995 12.283510 11.010473 12.019177 9.320861 3.891934 11.518693 4.723055 12.911555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H17NO9S2</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="-5.239048"
                                 y3="-3.034629"
                                 z3="-0.084331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.031654"
                                 y3="-3.209382"
                                 z3="0.477317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.106175"
                                 y3="1.876273"
                                 z3="-2.961973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.824403"
                                 y3="-1.158382"
                                 z3="0.766437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.797908"
                                 y3="-1.517623"
                                 z3="-0.72838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.440072"
                                 y3="-3.268925"
                                 z3="1.275086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.324126"
                                 y3="-3.754471"
                                 z3="-0.695127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.950142"
                                 y3="-3.987006"
                                 z3="0.112519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.066033"
                                 y3="-3.092175"
                                 z3="-1.463557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.717906"
                                 y3="-4.140205"
                                 z3="0.36549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.738068"
                                 y3="-3.003919"
                                 z3="1.908299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.118461"
                                 y3="3.772277"
                                 z3="-1.570075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.028679"
                                 y3="1.669124"
                                 z3="-0.425587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.080346"
                                 y3="2.853842"
                                 z3="0.550263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.146678"
                                 y3="4.065787"
                                 z3="-0.181326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.004018"
                                 y3="2.406998"
                                 z3="-1.831199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.254575"
                                 y3="0.853641"
                                 z3="-0.187214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.30028"
                                 y3="0.800094"
                                 z3="-0.438701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.057468"
                                 y3="2.881759"
                                 z3="1.953499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.213983"
                                 y3="5.335807"
                                 z3="0.432131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.244897"
                                 y3="-0.224208"
                                 z3="0.743584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.321863"
                                 y3="-0.367825"
                                 z3="-1.256434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.480156"
                                 y3="1.21599"
                                 z3="-0.814945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.467274"
                                 y3="1.163979"
                                 z3="0.288418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.122706"
                                 y3="4.139374"
                                 z3="2.60367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.202819"
                                 y3="5.336229"
                                 z3="1.851897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.286387"
                                 y3="6.6133"
                                 z3="-0.381695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.422142"
                                 y3="-0.924065"
                                 z3="1.046424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.470471"
                                 y3="-1.167553"
                                 z3="-1.329893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.66338"
                                 y3="0.519723"
                                 z3="-0.530431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.625605"
                                 y3="0.373333"
                                 z3="0.221698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.652128"
                                 y3="-0.543252"
                                 z3="0.42458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.642635"
                                 y3="-0.793327"
                                 z3="-0.601078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.161591"
                                 y3="4.46489"
                                 z3="-2.318156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.012322"
                                 y3="1.956674"
                                 z3="2.535274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.303266"
                                 y3="-0.523038"
                                 z3="1.216127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.433733"
                                 y3="-0.63303"
                                 z3="-1.838266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.502262"
                                 y3="2.03333"
                                 z3="-1.542493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.460274"
                                 y3="2.062498"
                                 z3="0.912424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.108995"
                                 y3="4.188005"
                                 z3="3.697132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.25288"
                                 y3="6.297661"
                                 z3="2.376314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.343821"
                                 y3="7.496907"
                                 z3="0.274702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.177493"
                                 y3="6.63243"
                                 z3="-1.03891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.604958"
                                 y3="6.73986"
                                 z3="-1.026762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.421533"
                                 y3="-1.761558"
                                 z3="1.750969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.495371"
                                 y3="-2.071965"
                                 z3="-1.945545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.610745"
                                 y3="0.777459"
                                 z3="-1.014478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.530152"
                                 y3="0.635648"
                                 z3="0.779796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.231535"
                                 y3="-2.526517"
                                 z3="1.917934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.20653"
                                 y3="-3.152056"
                                 z3="-1.489632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 1 O 9 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">474.3559999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO3.2HO3S/c1-13-3-2-4-18-19(13)22-20(25)21(18,14-5-9-16(23)10-6-14)15-7-11-17(24)12-8-15;2*1-4(2)3/h2-12,22H,1H3;2*1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,21,23,22,24,28,30,29,31,20,17,18,32,33,14,15,16,13,12,4,5,3;6,8,9,1;7,10,11,2/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(23,24);2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;2*2.1,3.1,4.3/rA:50S3S3O1O1O1OOO1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;s13;s12s14;s3s12s13;s13;s13;s14;s15;s17;s18;s17;s18;s19;s20s25;s20;s21;s22;s23;s24;s4s28s30;s5s29s31;s12;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0988306 0.0705888 0.0463584</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= 28920 NPrTT= 147895 LenC2= 21353 LenP2D= 63539.</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= 380 RedAO= T EigKep= 4.81D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 347 349 350 350 351 MxSgAt= 50 MxSgA2= 50.</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">-2334.57678234268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2334.84444263734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267660294656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2321.79129845496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.053144182375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2334.82676695916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-13.035468504201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2331.29010051712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.536666442043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.73995161115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.449851094028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.41173716823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.328214442919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.72440454201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312667373778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.91058053539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186175993380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.93211417256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021533637173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94043450563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008320333065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94480695658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004372450951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94513048931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323532731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94514738074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016891432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94520331108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055930338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94520925782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005946741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94546962785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260370030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94541544817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054179679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548018530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064737129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94547123797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008947326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548138859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010150618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548702969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005641101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548714455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548717948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548718050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548718082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548718111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.94548718112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-2335.94548718</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">2.326747342471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.264502617159e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.404567548000e+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=      457030 IEndB=      457030 NGot=   939524096 MDV=   939228487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939228487 LenY=   939083646</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 939523212 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= 610000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 5.38D+03 4.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 3.38D+03 9.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 1.53D+01 3.94D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 2.52D-02 1.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 2.19D-05 3.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 2.36D-09 4.35D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 6.28D-13 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.21D-14 1.00D-09 XBig12= 2.71D-15 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.28D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 777 with 153 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 439.88 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">514.821 13.776 528.664 34.500 -2.819 276.170</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1239.995 75.2011544 .757 224.728 -68.549 774.821</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">PT12959.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  9 11:41:11 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-88.32358 -88.32215 -18.82459 -18.82415 -18.82205 -18.82133 -18.81460 -18.81429 -18.81358 -18.81293 -18.78336 -14.08038 -10.04595 -9.99925 -9.99818 -9.98477 -9.98349 -9.97106 -9.96823 -9.95463 -9.95238 -9.94821 -9.94806 -9.94769 -9.94723 -9.94722 -9.94621 -9.94549 -9.94286 -9.94097 -9.93864 -9.93525 -9.92975 -7.91389 -7.91250 -5.93394 -5.93325 -5.93258 -5.93187 -5.92987 -5.92840 -1.02373 -1.02264 -0.99825 -0.96497 -0.96457 -0.94132 -0.94048 -0.92328 -0.92257 -0.91987 -0.83274 -0.81065 -0.80792 -0.77249 -0.73272 -0.72117 -0.71839 -0.70418 -0.69974 -0.66771 -0.65943 -0.64074 -0.64003 -0.60345 -0.59567 -0.59005 -0.58504 -0.57040 -0.55837 -0.54689 -0.51356 -0.51224 -0.50933 -0.49637 -0.48303 -0.47779 -0.47314 -0.47125 -0.44988 -0.44594 -0.44425 -0.43808 -0.43482 -0.43430 -0.43343 -0.42905 -0.42490 -0.41611 -0.41326 -0.41056 -0.40860 -0.40420 -0.39682 -0.39020 -0.38792 -0.37764 -0.37656 -0.36901 -0.36458 -0.36263 -0.35718 -0.35384 -0.35143 -0.34562 -0.34442 -0.33523 -0.32159 -0.31685 -0.30660 -0.30260 -0.30208 -0.29839 -0.29761 -0.28695 -0.28646 -0.27226 -0.26847 -0.26789 -0.26652 -0.26437 -0.26388 -0.25823 -0.25453 -0.24614 -0.23891 -0.22716</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.19189 -0.18999 -0.11481 -0.11422 -0.09218 -0.08197 -0.07875 -0.07200 -0.06594 -0.06305 -0.04149 -0.03848 -0.03530 0.01391 0.01452 0.02115 0.04073 0.04300 0.05488 0.05806 0.06122 0.06515 0.07255 0.07395 0.07888 0.08719 0.10062 0.10431 0.11293 0.11544 0.11815 0.12273 0.12722 0.12961 0.13427 0.13809 0.14468 0.14684 0.14740 0.15108 0.15338 0.15706 0.16149 0.17264 0.18448 0.19189 0.19590 0.20545 0.21043 0.21625 0.21949 0.23042 0.23475 0.23864 0.24764 0.24841 0.25944 0.26387 0.26553 0.27176 0.28008 0.28205 0.28506 0.29284 0.29568 0.29945 0.30867 0.31205 0.31457 0.32207 0.32321 0.33183 0.33348 0.33669 0.33929 0.34377 0.35284 0.35727 0.35889 0.36036 0.36598 0.37759 0.37802 0.38142 0.38430 0.38476 0.39053 0.39389 0.39883 0.40170 0.41105 0.41418 0.41834 0.42021 0.42711 0.43404 0.44087 0.45044 0.45553 0.46102 0.46811 0.47157 0.47629 0.48043 0.48669 0.48954 0.49941 0.50308 0.50851 0.51620 0.52360 0.52667 0.53194 0.53739 0.55221 0.55828 0.56364 0.57552 0.58254 0.58370 0.59378 0.59430 0.59870 0.60660 0.61011 0.61588 0.61625 0.62368 0.62869 0.63018 0.63527 0.63899 0.64131 0.64627 0.65689 0.66357 0.66672 0.69127 0.69714 0.70452 0.70951 0.71456 0.71744 0.72413 0.72961 0.73270 0.73979 0.75714 0.76109 0.77341 0.77609 0.79244 0.79326 0.80271 0.81340 0.82104 0.82606 0.82630 0.83380 0.84376 0.85992 0.87028 0.87580 0.88295 0.89145 0.89452 0.89932 0.91681 0.92737 0.92931 0.93463 0.95172 0.95773 0.96689 0.98401 0.99019 0.99752 1.00244 1.00391 1.01174 1.02253 1.03072 1.03869 1.05531 1.07034 1.09613 1.11589 1.14327 1.17923 1.19231 1.19638 1.22273 1.24209 1.24840 1.25997 1.29629 1.30914 1.31823 1.33742 1.34423 1.35258 1.40259 1.41977 1.45573 1.47662 1.50253 1.52112 1.53010 1.53758 1.70492 1.70771 1.73787 4.99271 4.99407 5.01005 5.01165 5.04333 5.04613 7.08984 7.09145 22.23501 22.33707 22.36540 22.45666 22.50905 22.52272 22.53045 22.53624 22.53965 22.57919 22.59550 22.61306 22.61973 22.66846 22.67242 22.68077 22.68943 22.73376 22.73658 22.75401 22.77891 31.48416 41.34367 41.34410 41.36052 41.36053 41.41035 41.41084 41.51300 41.51354 41.55074 191.28404 191.28565</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O O O O N C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">1.123162 1.123940 -0.188326 -0.406232 -0.407821 -0.553434 -0.552194 -0.465391 -0.453917 -0.464640 -0.457298 -0.407933 -0.161724 0.236636 0.081338 0.023352 0.463445 0.374667 -0.384226 0.379893 -0.359977 -0.293325 -0.343157 -0.341886 -0.249410 -0.407256 -0.822824 -0.335777 -0.343652 -0.345416 -0.359781 0.288898 0.297516 0.337689 0.253452 0.266343 0.280119 0.249957 0.267016 0.236379 0.238282 0.243534 0.235549 0.235580 0.268498 0.265546 0.264890 0.265993 0.401659 0.402262</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O O O O O O O O N C C 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="33">1.123162 1.123940 -0.188326 -0.406232 -0.407821 -0.151775 -0.149932 -0.465391 -0.453917 -0.464640 -0.457298 -0.070244 -0.161724 0.236636 0.081338 0.023352 0.463445 0.374667 -0.130774 0.379893 -0.093634 -0.013205 -0.093201 -0.074870 -0.013031 -0.168973 -0.108161 -0.067280 -0.078106 -0.080526 -0.093788 0.288898 0.297516</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">2.58283398e-01 5.29899749e+00 4.21800064e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.14820601e+02 1.37756057e+01 5.28664144e+02 3.45000924e+01 -2.81899944e+00 2.76170139e+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">-1.7301 0.0012 0.0014 0.0020 4.4772 4.6080 13.0478 16.3449 19.9129</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
