<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134152</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.4368"
                        y3="2.7769"
                        z3="-0.0676"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.6384"
                        y3="-1.2138"
                        z3="-1.4087"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.8642"
                        y3="0.0902"
                        z3="0.9873"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.2932"
                        y3="2.3400"
                        z3="-0.8923"/>
                  <atom elementType="O" id="a5" x3="7.3406" y3="1.1530" z3="0.9788"/>
                  <atom elementType="O"
                        id="a6"
                        x3="8.9112"
                        y3="-1.1205"
                        z3="1.1145"/>
                  <atom elementType="O"
                        id="a7"
                        x3="9.9099"
                        y3="-3.1262"
                        z3="-0.0416"/>
                  <atom elementType="O"
                        id="a8"
                        x3="8.2587"
                        y3="-3.0713"
                        z3="-1.6335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.5257"
                        y3="1.1402"
                        z3="-0.7645"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.1299"
                        y3="0.0932"
                        z3="-1.7027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.5943"
                        y3="0.6850"
                        z3="0.6960"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0763"
                        y3="1.4631"
                        z3="-1.1345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.3313"
                        y3="-1.8614"
                        z3="-0.4176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.9274"
                        y3="-1.2484"
                        z3="0.6929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6935"
                        y3="2.3730"
                        z3="-0.0027"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.4154"
                        y3="-3.2504"
                        z3="-0.5664"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.6690"
                        y3="-2.0201"
                        z3="1.5946"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.0139"
                        y3="1.7448"
                        z3="0.0981"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.0963"
                        y3="2.0938"
                        z3="1.2216"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.9497"
                        y3="2.3410"
                        z3="-1.1771"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.1337"
                        y3="-4.0171"
                        z3="0.3509"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.7695"
                        y3="-3.4006"
                        z3="1.4252"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.2617"
                        y3="1.7789"
                        z3="1.2723"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.4082"
                        y3="2.0259"
                        z3="-1.1267"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.4222"
                        y3="1.4179"
                        z3="0.1504"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.1712"
                        y3="1.7382"
                        z3="1.2827"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.0314"
                        y3="0.7827"
                        z3="-0.9319"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.1383"
                        y3="0.7881"
                        z3="0.2505"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.5292"
                        y3="1.4234"
                        z3="1.3327"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.3893"
                        y3="0.4678"
                        z3="-0.8817"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.5542"
                        y3="0.4604"
                        z3="0.3026"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.0837"
                        y3="-0.7614"
                        z3="-0.4623"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.2997"
                        y3="-1.4495"
                        z3="0.1093"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.8213"
                        y3="-2.6373"
                        z3="-0.6489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.2294"
                        y3="0.1173"
                        z3="-1.6971"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.8551"
                        y3="0.3209"
                        z3="-2.7402"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5230"
                        y3="1.5353"
                        z3="1.3834"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.7825"
                        y3="-0.0062"
                        z3="0.9630"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.0134"
                        y3="1.8239"
                        z3="-2.1670"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.4544"
                        y3="0.5649"
                        z3="-1.0492"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.8869"
                        y3="3.0200"
                        z3="-0.3283"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.9388"
                        y3="-3.7417"
                        z3="-1.4113"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.1554"
                        y3="-1.5522"
                        z3="2.4471"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.6699"
                        y3="2.1088"
                        z3="2.1448"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.4014"
                        y3="2.5671"
                        z3="-2.1396"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.2045"
                        y3="-5.0931"
                        z3="0.2217"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.3361"
                        y3="-3.9951"
                        z3="2.1358"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.6825"
                        y3="1.5371"
                        z3="2.2444"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.9599"
                        y3="2.0427"
                        z3="-2.0626"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.7474"
                        y3="2.2593"
                        z3="2.1368"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.4831"
                        y3="0.4892"
                        z3="-1.8228"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.0968"
                        y3="1.6829"
                        z3="2.2227"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.8385"
                        y3="-0.0195"
                        z3="-1.7427"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.3263"
                        y3="-0.4283"
                        z3="-1.4773"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.2910"
                        y3="-1.5173"
                        z3="-0.5002"/>
                  <atom elementType="H"
                        id="a56"
                        x3="10.2649"
                        y3="-3.9196"
                        z3="-0.4965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C 26 H 22 O 7 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.33899999999966</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/C26H22O7S/c27-21(13-22(28)25(29)30)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34-16-26(31)14-32-23-3-1-2-4-24(23)33-15-26/h1-12,29,31H,13-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,16,17,26,27,29,30,23,24,19,20,32,10,11,12,25,18,28,15,31,33,13,14,34,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(23,24)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1,30.1/rA:56SOOOO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s2s9;s3s9;s1s9;s2;s3s13;s1;s13;s14;;s15;s15;s16;s17s21;s18s19;s18s20;s18;s25;s25;;s26s28;s27s28;s5s28;s31;s6s32;s7s8s33;s10;s10;s11;s11;s12;s12;s4;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s32;s32;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-32242.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=000134152.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">000134152</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 16 16 16 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">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 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 28 29 30 31 32 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">12 15 10 13 11 14 9 41 31 33 34 56 34 10 11 12 35 36 37 38 39 40 14 16 17 19 20 21 42 22 43 23 24 25 23 44 24 45 22 46 47 48 49 26 27 29 50 30 51 29 30 31 52 53 32 33 54 55 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.8092 1.7907 1.427 1.3718 1.4322 1.372 1.43 0.9724 1.2471 1.2217 1.339 0.981 1.2142 1.5302 1.5313 1.5303 1.0998 1.0972 1.0957 1.0991 1.0955 1.0958 1.4015 1.3995 1.3995 1.3905 1.3905 1.3947 1.0874 1.3945 1.0873 1.3949 1.395 1.4467 1.395 1.087 1.3949 1.087 1.3923 1.086 1.086 1.0865 1.0865 1.3949 1.395 1.3949 1.0866 1.3948 1.0865 1.3949 1.3948 1.4543 1.087 1.0865 1.5357 1.5096 1.0955 1.096 1.5026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">12 10 11 9 34 4 4 4 10 10 11 2 2 2 9 9 35 3 3 3 9 9 37 1 1 1 9 9 39 2 2 14 3 3 13 1 1 19 13 13 21 14 14 22 23 23 24 15 15 23 15 15 24 16 16 22 17 17 21 18 18 19 18 18 20 18 18 26 25 25 29 25 25 30 29 29 30 26 26 28 27 27 28 5 5 28 31 31 31 33 33 54 6 6 32 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 4 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">15 13 14 41 56 10 11 12 11 12 12 9 35 36 35 36 36 9 37 38 37 38 38 9 39 40 39 40 40 14 16 16 13 17 17 19 20 20 21 42 42 22 43 43 24 25 25 23 44 44 24 45 45 22 46 46 21 47 47 19 48 48 20 49 49 26 27 27 29 50 50 30 51 51 30 31 31 28 52 52 28 53 53 28 32 32 33 54 55 54 55 55 32 34 34 8 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">101.6362 114.0337 113.7266 108.0974 112.2826 107.9004 108.0953 108.0403 111.3267 111.7219 109.6178 111.3693 111.3073 107.3762 112.1255 109.809 104.517 110.9254 104.6182 110.1393 111.3915 112.6769 106.7115 110.2072 107.2369 110.4085 110.5935 110.227 108.103 125.5079 114.9665 119.5241 125.2493 115.0959 119.6511 119.6913 119.6929 120.6157 120.4391 120.3126 119.2353 120.3851 120.3262 119.2757 120.0011 120.0025 119.9964 119.6984 121.2245 119.0757 119.697 121.3851 118.9149 119.9512 119.998 120.0484 119.946 120.0028 120.049 119.9929 122.6056 117.3735 119.9948 122.61 117.3664 120.0115 119.9976 119.9909 120.0021 122.5999 117.3723 120.0013 122.6019 117.3748 119.9908 119.9984 120.0108 120.0054 118.9352 121.0594 120.0095 118.3728 121.6157 120.5448 119.6364 119.8115 116.8594 107.214 108.4558 108.1224 106.3393 109.7461 126.297 117.0194 116.672 127.8776 109.9983 122.0649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="143">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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">15 15 15 12 12 13 13 13 10 10 14 14 14 11 11 41 41 41 56 56 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 2 2 16 16 2 2 14 14 3 3 13 13 1 1 20 20 1 1 19 19 13 13 42 42 14 14 43 43 24 24 25 25 23 23 25 25 23 23 24 24 15 15 44 44 15 15 45 45 16 16 46 46 18 18 27 27 18 18 26 26 25 25 50 50 25 25 51 51 30 30 31 31 29 29 31 31 29 29 30 30 5 5 5 28 28 28 31 31 54 54 55 55 6 6 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">12 12 12 15 15 10 10 10 13 13 11 11 11 14 14 9 9 9 34 34 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">9 39 40 19 20 9 35 36 14 16 9 37 38 13 17 10 11 12 8 33 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 1 39 40 1 39 40 1 39 40 3 17 3 17 21 42 21 42 22 43 22 43 23 44 23 44 24 45 24 45 22 46 22 46 21 47 21 47 19 48 19 48 20 49 20 49 26 27 26 27 18 48 18 48 18 49 18 49 17 47 17 47 29 50 29 50 30 51 30 51 28 52 28 52 28 53 28 53 26 52 26 52 27 53 27 53 5 32 5 32 33 54 55 33 54 55 6 34 6 34 6 34 7 8 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">150.0029 -89.5578 27.9948 -119.9907 59.9858 85.352 -40.5729 -154.3999 -33.4388 147.0215 86.2264 -153.556 -39.2145 -38.0357 142.6709 -177.4155 62.0794 -56.4689 1.2385 178.454 -165.9755 -40.504 75.2216 -47.5185 77.9529 -166.3215 75.4047 -159.1239 -43.3983 75.6404 -40.4616 -160.3545 -42.6994 -158.8015 81.3057 -166.821 77.0769 -42.8159 57.9263 -60.473 -179.9584 176.4628 58.0635 -61.4219 -59.6466 -178.0459 62.4687 -2.7251 176.5387 176.7953 -3.9409 -177.7485 0.9291 2.6822 -178.6403 -177.917 0.7623 2.747 -178.5738 179.9884 0.4318 0.0121 -179.5446 -179.9766 0.6611 -0.0003 -179.3626 -0.1834 179.2454 -178.8751 0.5537 -0.2441 179.2193 -178.9372 0.5262 0.0154 178.038 -179.9837 -1.9611 -0.0035 177.9933 179.9955 -2.0077 -29.9916 150.0324 150.0094 -29.9666 -0.0196 -178.1439 179.5466 1.4224 -0.004 -178.104 179.3741 1.2741 -1.0442 179.4926 179.5273 0.0641 -179.9739 -1.8695 0.0021 178.1065 179.983 -1.7687 0.0069 178.2553 -0.0093 179.8661 -178.211 1.6644 -0.0088 -179.5082 -178.3471 2.1535 0.0074 -179.8653 179.9783 0.1056 0.0017 179.4844 -179.9692 -0.4864 -29.002 150.0049 150.9689 -30.0242 28.1796 -93.2814 148.2764 -150.8364 87.7027 -30.7396 -0.7682 -179.4898 120.2154 -58.5062 -121.984 59.2944 0.0033 177.4099 178.8467 -3.7467</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">310</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 31878 NPrTT= 163514 LenC2= 20337 LenP2D= 60873.</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= 392 RedAO= T EigKep= 5.53D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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 24 out of a maximum of 310</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="300">3.61385 3.47513 2.78953 2.68095 2.78517 2.67712 2.77277 1.88235 2.38594 2.36979 2.61551 1.88314 2.36297 2.92224 2.93415 2.92020 2.08656 2.08223 2.08434 2.09318 2.08332 2.08178 2.69195 2.66654 2.66776 2.67596 2.67403 2.66701 2.06854 2.66652 2.06836 2.68955 2.68826 2.81119 2.66087 2.06948 2.66268 2.06931 2.67509 2.06901 2.06901 2.06972 2.07007 2.69553 2.69002 2.65009 2.06976 2.65827 2.06941 2.69113 2.68738 2.81958 2.06911 2.06799 2.94899 2.87756 2.08051 2.08225 2.92128 1.78293 2.01939 2.02372 1.87906 1.91831 1.80440 1.95763 1.92820 1.90683 1.92838 1.93444 1.94087 1.93873 1.84357 1.89227 1.93518 1.91331 1.96506 1.83003 1.91007 1.91884 1.92809 1.90893 1.91885 1.85892 1.90509 1.90772 1.94329 1.92812 2.15298 2.03908 2.09110 2.15877 2.03723 2.08703 2.05485 2.14000 2.08706 2.09989 2.06049 2.12258 2.10141 2.05826 2.12337 2.05435 2.11277 2.11606 2.09469 2.09429 2.09420 2.09350 2.10504 2.08462 2.09264 2.08955 2.10086 2.09322 2.08943 2.10044 2.11777 2.09125 2.07395 2.11884 2.09088 2.07330 2.11187 2.11399 2.05732 2.11276 2.08803 2.08193 2.11797 2.08747 2.07710 2.07116 2.06079 2.15122 2.10687 2.11220 2.06405 2.10020 2.07885 2.10304 2.13015 2.07500 2.07798 1.94960 1.85824 1.91908 1.90790 1.89582 1.93340 2.17130 2.11518 1.99653 2.16944 1.95272 2.16089 -2.39724 -0.33225 1.74962 2.53752 -0.65867 1.55552 -0.55368 -2.62696 -0.62678 2.52278 1.51763 -2.67979 -0.63377 -0.65622 2.50434 -2.88961 1.34149 -0.82622 -0.00488 3.11979 -2.92237 -0.78608 1.31512 -0.83504 1.30125 -2.88073 1.29754 -2.84935 -0.74815 1.27338 -0.76004 -2.86848 -0.71663 -2.75005 1.42469 -2.84557 1.40420 -0.70425 1.12086 -0.91376 -3.04878 3.10680 1.07218 -1.06284 -1.06010 -3.09472 1.05345 -0.02013 3.10198 3.11326 -0.04781 -3.12277 -0.00318 0.02650 -3.13710 -3.12995 -0.00655 0.02979 -3.12999 3.09570 -0.04564 0.00699 -3.13435 -3.10460 0.02886 -0.01858 3.11488 0.01306 3.13687 -3.10573 0.01808 0.00967 3.13691 -3.11304 0.01420 -0.01008 3.10866 3.13266 -0.03179 -0.00174 3.12066 3.13871 -0.02208 -0.53595 2.60218 2.60682 -0.53823 0.00751 -3.11145 -3.13434 0.02989 0.01606 -3.10653 -3.11750 0.04310 -0.03125 3.12478 3.12824 0.00109 3.13834 -0.03652 0.00010 3.10842 3.13467 -0.04607 -0.01027 3.09217 0.01020 3.13905 -3.09824 0.03061 0.01017 3.10162 -3.09250 -0.00105 -0.01031 -3.13950 3.13845 0.00926 0.00023 -3.09052 3.13426 0.04351 0.11554 -3.01346 -3.01853 0.13565 1.71552 -0.36610 -2.46149 -1.43826 2.76331 0.66792 1.55525 -1.60607 -2.67594 0.44592 -0.56444 2.55742 -0.41610 2.70867 2.74453 -0.41389</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000043 0.000006 0.009255 0.002414</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">-4.693488e-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="59">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 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 28 29 30 31 32 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">12 15 10 13 11 14 9 41 31 33 34 56 34 10 11 12 35 36 37 38 39 40 14 16 17 19 20 21 42 22 43 23 24 25 23 44 24 45 22 46 47 48 49 26 27 29 50 30 51 29 30 31 52 53 32 33 54 55 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.9124 1.839 1.4762 1.4187 1.4738 1.4167 1.4673 0.9961 1.2626 1.254 1.3841 0.9965 1.2504 1.5464 1.5527 1.5453 1.1042 1.1019 1.103 1.1077 1.1024 1.1016 1.4245 1.4111 1.4117 1.416 1.415 1.4113 1.0946 1.4111 1.0945 1.4232 1.4226 1.4876 1.4081 1.0951 1.409 1.095 1.4156 1.0949 1.0949 1.0953 1.0954 1.4264 1.4235 1.4024 1.0953 1.4067 1.0951 1.4241 1.4221 1.492 1.0949 1.0943 1.5605 1.5227 1.101 1.1019 1.5459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">12 10 11 9 34 4 4 4 10 10 11 2 2 2 9 9 35 3 3 3 9 9 37 1 1 1 9 9 39 2 2 14 3 3 13 1 1 19 13 13 21 14 14 22 23 23 24 15 15 23 15 15 24 16 16 22 17 17 21 18 18 19 18 18 20 18 18 26 25 25 29 25 25 30 29 29 30 26 26 28 27 27 28 5 5 28 31 31 31 33 33 54 6 6 32 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 4 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">15 13 14 41 56 10 11 12 11 12 12 9 35 36 35 36 36 9 37 38 37 38 38 9 39 40 39 40 40 14 16 16 13 17 17 19 20 20 21 42 42 22 43 43 24 25 25 23 44 44 24 45 45 22 46 46 21 47 47 19 48 48 20 49 49 26 27 27 29 50 50 30 51 51 30 31 31 28 52 52 28 53 53 28 32 32 33 54 55 54 55 55 32 34 34 8 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">102.1488 115.7017 115.9496 107.6597 109.9102 103.3836 112.1659 110.479 109.253 110.4873 110.8338 111.2027 111.0817 105.6305 108.4182 110.8768 109.625 112.5911 104.8511 109.4395 109.9408 110.4731 109.3722 109.9499 106.5032 109.1476 109.3068 111.3421 110.4734 123.3573 116.8304 119.8108 123.689 116.7235 119.5787 117.7418 122.6031 119.5822 120.315 118.0574 121.6151 120.4013 117.9297 121.6604 117.7066 121.0519 121.2415 120.0151 119.9949 119.99 119.9477 120.6063 119.4444 119.8995 119.7221 120.3704 119.9326 119.7156 120.3467 121.339 119.8205 118.8279 121.3999 119.7988 118.7923 121.0009 121.1225 117.8762 121.053 119.6348 119.2851 121.3504 119.6036 119.0087 118.6697 118.0738 123.2552 120.7133 121.0223 118.2605 120.3323 119.1121 120.4927 122.0495 118.8863 119.0602 111.7137 106.4739 109.9466 109.3138 108.6212 110.7727 124.4085 121.1867 114.3948 124.2987 111.8816 123.8121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="142">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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">15 15 15 12 12 13 13 13 10 10 14 14 14 11 11 41 41 41 56 56 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 2 2 16 16 2 2 14 14 3 3 13 13 1 1 20 20 1 1 19 19 13 13 42 42 14 14 43 43 24 24 25 25 23 23 25 25 23 23 24 24 15 15 44 44 15 15 45 45 16 16 46 46 18 18 27 27 18 18 26 26 25 25 50 50 25 25 51 51 30 30 31 31 29 29 31 31 29 29 30 30 5 5 5 28 28 28 31 31 54 54 55 55 6 6 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">12 12 12 15 15 10 10 10 13 13 11 11 11 14 14 9 9 9 34 34 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">9 39 40 19 20 9 35 36 14 16 9 37 38 13 17 10 11 12 8 33 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 1 39 40 1 39 40 1 39 40 3 17 3 17 21 42 21 42 22 43 22 43 23 44 23 44 24 45 24 45 22 46 22 46 21 47 21 47 19 48 19 48 20 49 20 49 26 27 26 27 18 48 18 48 18 49 18 49 17 47 17 47 29 50 29 50 30 51 30 51 28 52 28 52 28 53 28 53 26 52 26 52 27 53 27 53 5 32 5 32 33 54 55 33 54 55 6 34 6 34 6 34 7 8 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">-137.2505 -18.931 100.3462 145.2879 -37.8355 89.1255 -31.7214 -150.5134 -35.9126 144.5434 86.9516 -153.5441 -36.3184 -37.5961 143.4902 -165.5946 76.8293 -47.3718 -0.2798 178.7495 -167.4434 -45.0433 75.3463 -47.8462 74.5539 -165.0564 74.3396 -163.2603 -42.8707 72.9601 -43.5444 -164.3483 -41.0591 -157.5636 81.6325 -163.0364 80.4591 -40.3448 64.2058 -52.3696 -174.6991 177.9909 61.4155 -60.914 -60.7565 -177.3319 60.3387 -1.1542 177.7301 178.3768 -2.7389 -178.9206 -0.1817 1.5184 -179.7428 -179.3332 -0.3752 1.7061 -179.3359 177.3722 -2.6173 0.3978 -179.5917 -177.8827 1.6545 -1.0616 178.4756 0.7476 179.7286 -177.9456 1.0355 0.5546 179.7318 -178.3638 0.8134 -0.5749 178.1173 179.4879 -1.8199 -0.1019 178.7942 179.8352 -1.2687 -30.7026 149.0986 149.3625 -30.8363 0.4301 -178.2748 -179.5804 1.7147 0.9197 -177.9872 -178.6229 2.4702 -1.7905 179.0376 179.2351 0.0632 179.8178 -2.0909 0.0104 178.1017 179.6011 -2.6427 -0.5917 177.1645 0.5831 179.8523 -177.5147 1.7544 0.5801 177.7102 -177.1891 -0.059 -0.595 -179.8839 179.8144 0.5255 0.0192 -177.071 179.5872 2.4971 6.6213 -172.6477 -172.9492 7.7819 98.317 -20.9582 -141.009 -82.3907 158.3341 38.2833 89.0763 -92.0608 -153.3425 25.5203 -32.3677 146.4951 -23.8098 155.2251 157.2869</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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="-3.4368"
                                 y3="2.7769"
                                 z3="-0.0676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.6384"
                                 y3="-1.2138"
                                 z3="-1.4087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.8642"
                                 y3="0.0902"
                                 z3="0.9873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.2932"
                                 y3="2.3400"
                                 z3="-0.8923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="7.3406" y3="1.1530" z3="0.9788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.9112"
                                 y3="-1.1205"
                                 z3="1.1145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="9.9099"
                                 y3="-3.1262"
                                 z3="-0.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="8.2587"
                                 y3="-3.0713"
                                 z3="-1.6335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.5257"
                                 y3="1.1402"
                                 z3="-0.7645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.1299"
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                                 z3="-1.7027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.5943"
                                 y3="0.6850"
                                 z3="0.6960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.0763"
                                 y3="1.4631"
                                 z3="-1.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.3313"
                                 y3="-1.8614"
                                 z3="-0.4176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.9274"
                                 y3="-1.2484"
                                 z3="0.6929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.6935"
                                 y3="2.3730"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.4154"
                                 y3="-3.2504"
                                 z3="-0.5664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.6690"
                                 y3="-2.0201"
                                 z3="1.5946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.0139"
                                 y3="1.7448"
                                 z3="0.0981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.0963"
                                 y3="2.0938"
                                 z3="1.2216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.9497"
                                 y3="2.3410"
                                 z3="-1.1771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.1337"
                                 y3="-4.0171"
                                 z3="0.3509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.7695"
                                 y3="-3.4006"
                                 z3="1.4252">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.2617"
                                 y3="1.7789"
                                 z3="1.2723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.4082"
                                 y3="2.0259"
                                 z3="-1.1267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.4222"
                                 y3="1.4179"
                                 z3="0.1504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.1712"
                                 y3="1.7382"
                                 z3="1.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.0314"
                                 y3="0.7827"
                                 z3="-0.9319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.1383"
                                 y3="0.7881"
                                 z3="0.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.5292"
                                 y3="1.4234"
                                 z3="1.3327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.3893"
                                 y3="0.4678"
                                 z3="-0.8817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.5542"
                                 y3="0.4604"
                                 z3="0.3026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.0837"
                                 y3="-0.7614"
                                 z3="-0.4623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.2997"
                                 y3="-1.4495"
                                 z3="0.1093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.8213"
                                 y3="-2.6373"
                                 z3="-0.6489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.2294"
                                 y3="0.1173"
                                 z3="-1.6971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.8551"
                                 y3="0.3209"
                                 z3="-2.7402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.5230"
                                 y3="1.5353"
                                 z3="1.3834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.7825"
                                 y3="-0.0062"
                                 z3="0.9630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.0134"
                                 y3="1.8239"
                                 z3="-2.1670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.4544"
                                 y3="0.5649"
                                 z3="-1.0492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.8869"
                                 y3="3.0200"
                                 z3="-0.3283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.9388"
                                 y3="-3.7417"
                                 z3="-1.4113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.1554"
                                 y3="-1.5522"
                                 z3="2.4471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.6699"
                                 y3="2.1088"
                                 z3="2.1448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-1.4014"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-7.2045"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.4831"
                                 y3="0.4892"
                                 z3="-1.8228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.0968"
                                 y3="1.6829"
                                 z3="2.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.8385"
                                 y3="-0.0195"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.3263"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.2910"
                                 y3="-1.5173"
                                 z3="-0.5002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.2649"
                                 y3="-3.9196"
                                 z3="-0.4965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 22 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.33899999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22O7S/c27-21(13-22(28)25(29)30)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34-16-26(31)14-32-23-3-1-2-4-24(23)33-15-26/h1-12,29,31H,13-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,16,17,26,27,29,30,23,24,19,20,32,10,11,12,25,18,28,15,31,33,13,14,34,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(23,24)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1,30.1/rA:56SOOOO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s2s9;s3s9;s1s9;s2;s3s13;s1;s13;s14;;s15;s15;s16;s17s21;s18s19;s18s20;s18;s25;s25;;s26s28;s27s28;s5s28;s31;s6s32;s7s8s33;s10;s10;s11;s11;s12;s12;s4;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s32;s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2076950 0.0292358 0.0269346</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 y3="-1.566349"
                                 z3="0.138868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.978451"
                                 y3="1.535823"
                                 z3="1.371926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.771396"
                                 y3="-0.382027"
                                 z3="-0.115036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.011165"
                                 y3="0.795949"
                                 z3="0.051507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.640209"
                                 y3="2.076081"
                                 z3="0.03718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.795882"
                                 y3="-0.335326"
                                 z3="-0.310115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.763236"
                                 y3="1.080083"
                                 z3="-0.694536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.988622"
                                 y3="2.215505"
                                 z3="-0.321942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.145574"
                                 y3="-0.200823"
                                 z3="-0.682961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.190988"
                                 y3="1.296597"
                                 z3="-1.069832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.01266"
                                 y3="0.101878"
                                 z3="-1.64671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.553975"
                                 y3="-0.795191"
                                 z3="-0.541794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="9.973613"
                                 y3="-0.423556"
                                 z3="-0.05566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.621456"
                                 y3="0.755628"
                                 z3="-1.547493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.132396"
                                 y3="-0.064121"
                                 z3="-2.148529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.78787"
                                 y3="0.760371"
                                 z3="2.056866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.023789"
                                 y3="-0.935518"
                                 z3="1.489138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.138879"
                                 y3="-0.090596"
                                 z3="-0.693809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.964864"
                                 y3="-1.435003"
                                 z3="0.19437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.236767"
                                 y3="2.135789"
                                 z3="0.499183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.210987"
                                 y3="-3.048021"
                                 z3="-2.007834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.971433"
                                 y3="0.110994"
                                 z3="1.461545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.820191"
                                 y3="2.107765"
                                 z3="2.449562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.170126"
                                 y3="-1.345364"
                                 z3="-0.177365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-10.614838"
                                 y3="-3.245258"
                                 z3="-1.250321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-11.513868"
                                 y3="-1.62428"
                                 z3="0.460311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.578346"
                                 y3="2.322805"
                                 z3="1.841357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.195349"
                                 y3="-1.071625"
                                 z3="-0.853065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.055311"
                                 y3="2.969676"
                                 z3="0.280085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.354953"
                                 y3="-1.336651"
                                 z3="-0.263918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.470333"
                                 y3="3.198683"
                                 z3="-0.335082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.725179"
                                 y3="-1.098942"
                                 z3="-0.917535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.854293"
                                 y3="0.541833"
                                 z3="-2.203655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.377647"
                                 y3="-0.50431"
                                 z3="-2.312648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="11.148171"
                                 y3="-0.655416"
                                 z3="1.498289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 22 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.33899999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22O7S/c27-21(13-22(28)25(29)30)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34-16-26(31)14-32-23-3-1-2-4-24(23)33-15-26/h1-12,29,31H,13-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,16,17,26,27,29,30,23,24,19,20,32,10,11,12,25,18,28,15,31,33,13,14,34,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(23,24)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1,30.1/rA:56SOOOO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s2s9;s3s9;s1s9;s2;s3s13;s1;s13;s14;;s15;s15;s16;s17s21;s18s19;s18s20;s18;s25;s25;;s26s28;s27s28;s5s28;s31;s6s32;s7s8s33;s10;s10;s11;s11;s12;s12;s4;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s32;s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4564169 0.0234868 0.0231062</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= 336 336 337 337 337 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 31878 NPrTT= 163514 LenC2= 19491 LenP2D= 58786.</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= 392 RedAO= T EigKep= 6.00D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 338 338 338 338 338 MxSgAt= 56 MxSgA2= 56.</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">-1925.88299836445</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1925.66769725688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.215301107571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.17725339766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.509556140776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.37806719963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200813801972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.47513592877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097068729145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49369976364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018563834863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49821444952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004514685883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49946407678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001249627261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49964639248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182315698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49966078359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014391111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49969931803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038534444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49971846329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019145252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49971164236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006820928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49971986832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008225963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49972010928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49972011421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49972011460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49972011451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.49972011461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</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">-1926.49972011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.920794794036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.099808029218e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.909670518297e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</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">-4.65188162e-02 -9.45870202e-01 -8.81558051e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">16 8 8 8 8 8 8 8 6 6 6 6 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004844107 0.030102602 0.023775062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020320755 0.002197240 -0.014897780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011716506 0.016251141 0.007135317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028835587 0.006399286 -0.021387653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015030609 0.017292248 0.012885802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014715455 0.016685636 0.041405088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025554465 -0.010717487 0.012438823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021222109 -0.028438197 -0.053271389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014529797 0.002905926 0.008963089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006920007 0.021451960 -0.016832684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009948575 0.003776974 0.007575719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000537830 -0.024182093 -0.023710226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386271 -0.024437379 0.004443506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014217731 -0.012997287 0.009458184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009115246 -0.000128932 -0.001004820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326488 -0.009492985 -0.001838146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005089396 -0.005598868 0.006368956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007033935 -0.002019920 0.000597078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194707 -0.000219596 0.014843775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005391198 0.000049886 -0.014068229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003154239 -0.011848984 -0.004568417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008665379 -0.002651785 0.009598813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011064291 0.002779295 0.011325201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011007653 0.003078285 -0.012793044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007343649 0.001401353 -0.001265094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015724896 0.001658620 0.012449451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012257168 -0.007376100 -0.012644883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858178 -0.008695762 -0.005418401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005247255 0.009016232 0.013410772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009580026 -0.004432739 -0.011145877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023059549 -0.011488485 0.003398109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012144827 0.001488569 0.002779979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005569022 0.013969601 -0.006330319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006606062 0.019876465 0.020718002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004542564 0.002448495 0.007837610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005755666 0.000080997 -0.003627308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854914 0.005490406 -0.000772594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004979907 -0.005405307 -0.001041836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004186676 -0.001409651 -0.006544373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003798570 -0.003513845 0.001604996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002784167 0.015735577 0.008928839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003187142 0.002440991 -0.005548593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173203 0.006569800 0.002179624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005265434 0.000042179 0.002680145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004176631 0.002435489 -0.003546468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248809 -0.006144762 -0.001238267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003661780 -0.002802457 0.004301699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005744332 -0.002113600 0.002534722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006283531 -0.000617459 -0.002117158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006017407 0.002458448 0.001783545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006657671 0.000476956 -0.002316656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006800675 -0.000041042 0.001736003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269846 -0.003369710 -0.003273994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000775386 -0.003930538 -0.010472059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004828316 -0.004397757 -0.009678367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004821361 -0.010087930 -0.005803272</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053271389</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011447984</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">-1926.55647700010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650790377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030903670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650687656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001027217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650813124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001254681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650821243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650823694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650823935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650823955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55650823961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-1926.55650824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.918222281924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.084238473634e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.833334115402e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</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="392">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="392">-88.113190 -18.838127 -18.801234 -18.799102 -18.797501 -18.793482 -18.774840 -18.772392 -10.064852 -10.034162 -10.013792 -9.986857 -9.968435 -9.967600 -9.963668 -9.963275 -9.963205 -9.952004 -9.946245 -9.941102 -9.938149 -9.934185 -9.933728 -9.933008 -9.932229 -9.931432 -9.931417 -9.928631 -9.928039 -9.927945 -9.910197 -9.909312 -9.908914 -9.908559 -7.714222 -5.737472 -5.732311 -5.723696 -1.048215 -0.994606 -0.984179 -0.971065 -0.967683 -0.958675 -0.945435 -0.817340 -0.800561 -0.782478 -0.761313 -0.742387 -0.729979 -0.709800 -0.705438 -0.697291 -0.692150 -0.681747 -0.661548 -0.649480 -0.643182 -0.620198 -0.591352 -0.585781 -0.561010 -0.559887 -0.553763 -0.548016 -0.541158 -0.535248 -0.513835 -0.494659 -0.480639 -0.471391 -0.470922 -0.459311 -0.456874 -0.452892 -0.444512 -0.440207 -0.432843 -0.431281 -0.428619 -0.428277 -0.418843 -0.414182 -0.413589 -0.410139 -0.408002 -0.402194 -0.395631 -0.392166 -0.387348 -0.384585 -0.379678 -0.371516 -0.371252 -0.366977 -0.362231 -0.356292 -0.353945 -0.353036 -0.345123 -0.337792 -0.332382 -0.330027 -0.328587 -0.327210 -0.314354 -0.308505 -0.303872 -0.302760 -0.301281 -0.295378 -0.283976 -0.280310 -0.271921 -0.261035 -0.253335 -0.250635 -0.244900 -0.235681 -0.233492 -0.223129 -0.216197 -0.209154 -0.192782 -0.142195 -0.116501 -0.068052 -0.066162 -0.057553 -0.039712 -0.034550 -0.032611 -0.020910 -0.010316 -0.006185 0.017582 0.023960 0.038031 0.063137 0.067635 0.074892 0.085146 0.088689 0.093499 0.094874 0.099285 0.104666 0.109713 0.110540 0.112586 0.115680 0.122667 0.126704 0.130151 0.133987 0.136208 0.137913 0.140758 0.141959 0.147204 0.149091 0.152084 0.158293 0.160996 0.163583 0.165069 0.169057 0.178233 0.181512 0.182797 0.188214 0.191301 0.193329 0.196024 0.200110 0.207027 0.209630 0.217971 0.225710 0.230716 0.236844 0.243119 0.248745 0.249278 0.254462 0.263378 0.265392 0.272901 0.274533 0.279923 0.281952 0.283337 0.291439 0.294207 0.297890 0.300441 0.306542 0.307483 0.315521 0.319222 0.323866 0.327491 0.330013 0.330626 0.332636 0.336431 0.337792 0.340539 0.347568 0.352384 0.355206 0.356911 0.359317 0.363748 0.365475 0.368431 0.369520 0.372729 0.376036 0.380877 0.384697 0.391007 0.394013 0.394966 0.398790 0.403692 0.409031 0.410171 0.412858 0.418750 0.421522 0.424726 0.429223 0.431965 0.434390 0.435423 0.441669 0.443716 0.447524 0.453254 0.457454 0.460349 0.470625 0.475189 0.477295 0.486594 0.493270 0.495819 0.500098 0.510830 0.518056 0.525209 0.526800 0.535605 0.546327 0.559644 0.572220 0.581871 0.592419 0.597709 0.606435 0.607057 0.610988 0.614242 0.617339 0.622439 0.626606 0.627413 0.636089 0.639565 0.656994 0.662398 0.668879 0.688043 0.696470 0.697150 0.705775 0.714252 0.725494 0.736942 0.747601 0.758664 0.771668 0.779777 0.786143 0.794551 0.803232 0.805434 0.813359 0.834329 0.837153 0.849230 0.853956 0.865191 0.869505 0.876137 0.886182 0.888039 0.902943 0.904821 0.907817 0.915336 0.922065 0.931859 0.944816 0.950847 0.959638 0.961623 0.971258 0.979049 0.991386 0.994822 1.014802 1.017380 1.021010 1.026203 1.031151 1.043430 1.048844 1.051050 1.066011 1.086948 1.109993 1.112971 1.119745 1.129699 1.137903 1.157965 1.172612 1.183004 1.194614 1.198908 1.206798 1.219090 1.221623 1.237075 1.259761 1.303274 1.309951 1.322166 1.339912 1.376650 1.434581 1.448447 1.457348 1.466095 1.564235 1.616583 1.668566 1.679611 1.699698 1.767820 1.817609 5.133181 5.163798 5.286394 7.469517 22.241856 22.285234 22.352751 22.414908 22.432511 22.475379 22.512044 22.528434 22.546401 22.549111 22.556089 22.565634 22.581269 22.588395 22.599931 22.603114 22.624851 22.639792 22.650468 22.664365 22.687639 22.689518 22.722436 22.754946 22.766170 22.780391 41.425593 41.485561 41.502962 41.521073 41.524914 41.551889 41.569390 191.727954</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="392">121.096088 29.115825 29.116603 29.116906 29.116720 29.116483 29.116839 29.117767 15.956431 15.956051 15.956278 15.959678 15.956037 15.955793 15.957374 15.955711 15.957190 15.955993 15.954292 15.954032 15.953529 15.954462 15.953568 15.954565 15.954169 15.954343 15.953760 15.953868 15.953750 15.954046 15.954504 15.954503 15.956119 15.956429 18.392840 17.452586 17.461035 17.472469 2.510060 2.687964 2.374492 2.639111 2.847540 2.633299 2.505397 1.504047 1.539324 1.572741 1.733335 1.649560 1.656130 1.748535 1.593612 1.638271 1.656162 1.705647 1.880010 1.804823 1.639171 1.708523 1.801237 1.446317 1.568226 1.527654 1.675138 1.674451 1.605908 1.657657 1.408081 1.264639 1.551566 1.431163 1.489065 1.297506 1.289362 1.359847 1.404743 2.510795 1.442852 1.280636 1.729849 1.683452 1.495394 1.321404 1.385352 1.448602 1.814118 1.241666 1.267550 1.310293 1.308076 1.905876 1.531755 1.510720 1.631260 1.417761 1.692560 1.426020 1.792526 1.749566 1.572244 1.481141 1.401973 1.466186 1.520337 1.509686 1.481848 1.810053 1.827735 2.418311 1.974540 1.967427 2.276105 1.495648 1.748983 2.104258 1.150108 1.155468 1.547482 2.126526 2.480973 2.379757 1.520621 1.695145 1.891551 2.208216 1.799128 1.578377 1.461192 1.421248 1.450277 1.678684 2.246194 2.037382 2.056841 1.867453 1.599658 2.140683 1.925206 1.752224 1.714974 1.231271 1.542100 1.637205 1.652920 1.738072 1.593738 1.515076 1.466018 1.945641 1.599819 1.539402 1.503153 1.501762 1.338481 1.348643 1.546361 1.313513 1.275500 1.445789 1.511053 1.483619 1.434329 1.455428 1.530319 1.540026 1.729633 1.523454 1.732151 1.400518 1.789485 1.390967 1.493893 1.828552 1.314466 1.531326 1.339490 1.661367 1.669825 1.620145 1.221307 1.638163 1.436369 1.468091 2.105990 1.700680 1.814475 1.412049 1.630749 1.505160 1.498534 1.595819 1.463623 1.717235 1.475797 1.525180 1.495711 1.586885 1.815035 1.772843 1.693063 1.761532 1.601525 1.688357 1.876802 1.917867 1.646476 1.892605 1.740112 1.733431 1.808984 1.808288 1.702746 1.696409 1.558294 1.691061 1.802644 2.085545 1.771008 1.883973 2.189295 2.092972 1.740788 1.818530 2.014862 1.788082 2.137584 1.815132 1.733138 1.811803 1.990731 1.809924 2.079539 1.972948 2.000365 2.153852 1.912240 1.869042 1.884729 2.066702 1.950909 2.167891 2.396293 2.304290 2.269433 2.261225 1.816073 2.278324 2.469633 2.116648 2.048557 1.951086 2.093481 1.843098 2.014192 1.953590 2.442166 2.617490 2.819055 2.574053 3.096517 2.374528 2.377201 3.334071 3.070774 2.055631 2.452761 2.310087 2.210797 2.357073 2.206659 2.032873 2.242997 2.317343 2.435310 3.054876 2.625194 2.238700 2.452983 2.451433 2.312938 2.479607 2.633183 2.417369 2.484928 2.567547 2.643984 2.566599 2.476097 2.596674 2.615170 2.726558 2.718417 2.683442 2.701145 2.783174 2.715074 2.850368 2.888703 2.875267 2.857152 2.791312 2.889203 2.836110 2.942238 2.939287 2.984330 2.834760 2.936995 2.990651 3.006158 2.923494 2.883576 2.977323 3.058887 2.799982 3.050080 2.926521 3.076917 2.926644 3.026828 3.002310 2.861624 2.765693 2.972666 2.733313 2.736179 2.772119 2.765042 2.621737 2.693715 2.744588 2.925225 2.643256 3.011651 2.812586 2.697376 2.846284 2.857201 2.939329 2.760044 2.778847 2.860985 3.084546 2.957298 3.014953 2.967115 4.800666 5.106173 5.110333 5.173222 5.095035 5.380754 5.417373 13.872732 13.845434 13.874484 29.789358 57.414070 57.406765 57.412682 57.407114 57.414369 57.394375 57.404770 57.406647 57.408820 57.406954 57.406543 57.401532 57.402868 57.401342 57.400507 57.392136 57.393381 57.378701 57.392538 57.396250 57.396083 57.397636 57.400449 57.384682 57.382277 57.378670 105.854581 105.844976 105.842640 105.847559 105.843994 105.841993 105.838762 495.307801</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.918222281924D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24785.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 13:15:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="392">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
                             rows="392">0.74098 1.22745 0.97666 1.00817 1.06445 0.84250 1.79137 1.80081 1.80626 0.21165 0.21070 0.20935 0.61479 0.72907 0.80500 0.37494 0.65707 0.72987 1.13223 0.85944 0.93863 0.89706 1.22429 1.06467 1.18268 0.39022 0.21832 0.33436 1.13225 0.85941 0.94083 0.89786 1.10776 1.03975 1.31917 0.28507 0.19519 0.45159 1.13227 0.85949 0.94004 0.91802 1.21250 0.99615 1.26126 0.43331 0.22639 0.44734 1.13253 0.85913 0.97780 0.86881 1.23839 1.13005 1.00138 0.33522 0.32640 0.30073 1.13255 0.85907 0.98681 0.84816 1.13254 1.19208 1.04328 0.30860 0.35628 0.22232 1.13230 0.85939 0.95734 0.86618 1.12115 1.12633 1.22793 0.31495 0.32233 0.42527 1.13248 0.85919 0.97670 0.83577 1.15527 1.18614 1.05787 0.36636 0.37122 0.24492 1.17442 0.81384 0.74968 0.41684 0.84024 0.78912 0.90403 -0.01016 -0.00524 0.03041 1.17431 0.81403 0.74310 0.65631 0.95379 0.72862 0.94481 0.22297 0.04281 0.18043 1.17434 0.81402 0.74519 0.62504 0.76509 0.93894 0.91768 0.10993 0.21672 0.11947 1.17424 0.81408 0.71678 0.79125 0.89931 0.88702 0.90704 0.15081 0.22182 0.22077 1.17431 0.81393 0.77068 0.23941 0.83486 0.92759 0.82879 0.16146 -0.05960 0.06663 1.17431 0.81394 0.77036 0.24773 0.89762 0.77977 0.91267 0.15821 -0.02775 0.05094 1.17435 0.81395 0.74559 0.60044 0.84985 0.81347 0.94968 0.01770 0.21656 0.03854 1.17433 0.81405 0.75055 0.54639 0.83060 0.90898 0.90133 0.20645 0.07460 0.17043 1.17433 0.81404 0.75108 0.54757 0.82909 0.92638 0.88420 0.20993 0.04427 0.19590 1.17428 0.81376 0.75850 0.39951 0.92275 0.78890 0.93484 -0.10076 0.19369 -0.27302 1.17436 0.81397 0.75408 0.52690 0.92927 0.76433 0.93661 0.03707 0.20936 0.13069 1.17435 0.81397 0.75349 0.51621 0.92103 0.77521 0.93802 -0.05393 0.22200 0.13148 1.17436 0.81415 0.75388 0.51020 0.81679 0.94222 0.87295 0.15558 0.14772 0.03978 1.17436 0.81414 0.75404 0.51091 0.82491 0.92110 0.88569 0.20459 0.02159 0.11552 1.17433 0.81394 0.75227 0.54475 0.92307 0.77508 0.94061 0.07899 0.23211 0.15893 1.17433 0.81393 0.75133 0.55262 0.92604 0.77454 0.93859 0.10787 0.21969 0.15182 1.17430 0.81375 0.76141 0.39162 0.92546 0.80041 0.91280 -0.09493 0.09790 -0.18378 1.17432 0.81393 0.74992 0.56258 0.92749 0.80483 0.90897 0.08694 0.22624 0.15272 1.17432 0.81392 0.74861 0.56063 0.92747 0.80415 0.91107 0.12062 0.18603 0.17289 1.17428 0.81382 0.75791 0.40277 0.91228 0.82712 0.91266 -0.08164 0.14705 -0.20192 1.17436 0.81391 0.75390 0.56300 0.93372 0.76813 0.92256 0.11512 0.18164 0.17175 1.17434 0.81392 0.75077 0.56737 0.92655 0.79236 0.91507 0.07139 0.22089 0.14523 1.17455 0.81371 0.78764 0.35000 0.91733 0.82380 0.75179 0.05524 0.08265 0.15484 1.17414 0.81408 0.72481 0.67320 0.90601 0.90056 0.92793 0.15357 0.15544 0.16437 1.17455 0.81377 0.79518 0.36182 0.84120 0.83517 0.82010 0.10014 0.08935 0.07184 1.17450 0.81384 0.80944 0.20582 0.79798 0.86691 0.83892 0.10508 0.15622 0.12998 0.51074 0.22100 0.51752 0.24077 0.51680 0.22046 0.51613 0.25820 0.51400 0.19809 0.50852 0.19463 0.49469 0.15379 0.51513 0.22987 0.51485 0.22683 0.51731 0.22267 0.51832 0.23181 0.52014 0.24584 0.52015 0.24544 0.51955 0.22907 0.51975 0.23046 0.51963 0.22977 0.52021 0.23242 0.51457 0.20820 0.52146 0.22760 0.50321 0.22281 0.50656 0.22321 0.47677 0.13213</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">S O O O O O O O C C C C C 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 H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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               </property>
               <property>
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                     <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="56">S O O O O O O O C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">0.168448 -0.282712 -0.264380 -0.436126 -0.190519 -0.144903 -0.373624 -0.197192 0.301087 -0.423481 -0.371325 -0.761894 0.243370 0.229990 -0.188905 -0.361482 -0.359928 0.358237 -0.273534 -0.172744 -0.224789 -0.224516 -0.378185 -0.397020 0.361787 -0.395496 -0.418059 0.309048 -0.370140 -0.342347 0.117343 -0.647304 0.151270 0.123552 0.272470 0.235886 0.249777 0.225454 0.291039 0.286030 0.339619 0.250606 0.253672 0.250249 0.247061 0.230397 0.230766 0.244651 0.242818 0.242424 0.242922 0.276073 0.270773 0.296706 0.265349 0.391728</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">-2.35257060e-01 -7.12561881e-01 9.29663351e-02</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">-0.5980 -1.8112 0.2363</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9219</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6504 5.6866 13.3770</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.9949 2.1625 10.8324 -0.6504 5.6866 13.3770</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.1262 -22.1934 -21.4834 -28.1286 -265.0839 160.2344 54.8003 -2.6024 2.8465 17.9695</array>
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                  </list>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1926.5565082</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.13E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.002E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.661384,1.6077817,8.0536023,-0.4835302,4.2278642,9.9454937</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H22O7S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2352571 -0.7125619 0.0929663</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.90760604"
                        y3="0.22307266"
                        z3="1.73900099">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002452 0.000005603 0.000001062</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006076 -0.000006867 -0.000008769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004879 0.000003772 -0.000001592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017425 -0.000028361 -0.000013183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002054 0.000002623 0.000007934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005259 0.000001529 0.000002327</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.8" size="3">0.000004933 -0.000002463 0.000002477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008215 -0.000009644 0.000001740</array>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H22O7S/c27-21(13-22(28)25(29)30)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34-16-26(31)14-32-23-3-1-2-4-24(23)33-15-26/h1-12,29,31H,13-16H2">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134152</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
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               </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>
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                      id="zmat"
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                        z3="2.05687"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.02379"
                        y3="-0.93552"
                        z3="1.48914"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.13888"
                        y3="-0.0906"
                        z3="-0.69381"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.96486"
                        y3="-1.4350"
                        z3="0.19437"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.23677"
                        y3="2.13579"
                        z3="0.49918"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.21099"
                        y3="-3.04802"
                        z3="-2.00783"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.97143"
                        y3="0.11099"
                        z3="1.46155"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.82019"
                        y3="2.10777"
                        z3="2.44956"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.17013"
                        y3="-1.34536"
                        z3="-0.17737"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-10.61484"
                        y3="-3.24526"
                        z3="-1.25032"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-11.51387"
                        y3="-1.62428"
                        z3="0.46031"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.57835"
                        y3="2.32281"
                        z3="1.84136"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.19535"
                        y3="-1.07163"
                        z3="-0.85307"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.05531"
                        y3="2.96968"
                        z3="0.28009"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.35495"
                        y3="-1.33665"
                        z3="-0.26392"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.47033"
                        y3="3.19868"
                        z3="-0.33508"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.72518"
                        y3="-1.09894"
                        z3="-0.91754"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.85429"
                        y3="0.54183"
                        z3="-2.20365"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.37765"
                        y3="-0.50431"
                        z3="-2.31265"/>
                  <atom elementType="H"
                        id="a56"
                        x3="11.14817"
                        y3="-0.65542"
                        z3="1.49829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <formula concise="C 26 H 22 O 7 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.33899999999966</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/C26H22O7S/c27-21(13-22(28)25(29)30)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34-16-26(31)14-32-23-3-1-2-4-24(23)33-15-26/h1-12,29,31H,13-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,16,17,26,27,29,30,23,24,19,20,32,10,11,12,25,18,28,15,31,33,13,14,34,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(23,24)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1,30.1/rA:56SOOOO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s2s9;s3s9;s1s9;s2;s3s13;s1;s13;s14;;s15;s15;s16;s17s21;s18s19;s18s20;s18;s25;s25;;s26s28;s27s28;s5s28;s31;s6s32;s7s8s33;s10;s10;s11;s11;s12;s12;s4;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s32;s32;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-1206.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=000134152-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">000134152</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 16 16 16 16 16 16 16 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000181 0.000044 0.067500 0.023090</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.604522e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3164.2717971259</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">125</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H22O7S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.854491"
                                 y3="-1.0334"
                                 z3="1.339047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.414546"
                                 y3="1.482872"
                                 z3="-0.802096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.381127"
                                 y3="-1.136043"
                                 z3="0.270327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.693073"
                                 y3="-1.758332"
                                 z3="-1.19374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.978951"
                                 y3="-1.364207"
                                 z3="-1.527852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.884288"
                                 y3="2.041676"
                                 z3="1.083235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-10.1878"
                                 y3="0.800395"
                                 z3="1.967798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-10.880673"
                                 y3="0.682751"
                                 z3="-0.253881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.030249"
                                 y3="-0.556892"
                                 z3="-0.421912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.735984"
                                 y3="0.348044"
                                 z3="-1.458402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.011368"
                                 y3="-0.864273"
                                 z3="0.741601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.747527"
                                 y3="0.124106"
                                 z3="0.106193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.754468"
                                 y3="1.248842"
                                 z3="-0.398938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="8.214683"
                                 y3="-0.003124"
                                 z3="0.101068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.094394"
                                 y3="-0.846214"
                                 z3="0.840175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.649543"
                                 y3="2.3348"
                                 z3="-0.502204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="9.577258"
                                 y3="-0.16203"
                                 z3="0.43435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.680764"
                                 y3="-0.648744"
                                 z3="0.191948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.255639"
                                 y3="-1.982451"
                                 z3="0.943282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.546655"
                                 y3="0.39116"
                                 z3="0.426378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="10.005186"
                                 y3="2.177266"
                                 z3="-0.142712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="10.474004"
                                 y3="0.920174"
                                 z3="0.308789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.11254"
                                 y3="-1.879003"
                                 z3="0.626924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.820813"
                                 y3="0.480648"
                                 z3="0.098703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.124798"
                                 y3="-0.549408"
                                 z3="-0.151434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.831923"
                                 y3="-1.667842"
                                 z3="-0.684086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.846022"
                                 y3="0.662109"
                                 z3="0.044514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.905238"
                                 y3="-0.357007"
                                 z3="-0.817272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.194105"
                                 y3="-1.576524"
                                 z3="-1.004628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.209484"
                                 y3="0.763836"
                                 z3="-0.286237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.351716"
                                 y3="-0.32453"
                                 z3="-1.181758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.110731"
                                 y3="1.038642"
                                 z3="-1.151033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.570598"
                                 y3="1.395788"
                                 z3="0.255937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-9.999207"
                                 y3="0.916818"
                                 z3="0.601586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.453527"
                                 y3="-0.268075"
                                 z3="-2.02823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.00485"
                                 y3="0.798372"
                                 z3="-2.148879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.702454"
                                 y3="-1.787415"
                                 z3="1.260202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.029921"
                                 y3="-0.025315"
                                 z3="1.46461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.049977"
                                 y3="0.287162"
                                 z3="-0.731784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.977228"
                                 y3="1.077801"
                                 z3="0.607484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.034692"
                                 y3="-2.284002"
                                 z3="-0.662308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.264364"
                                 y3="3.28477"
                                 z3="-0.886116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.903717"
                                 y3="-1.138543"
                                 z3="0.805616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.671076"
                                 y3="-2.941829"
                                 z3="1.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.174646"
                                 y3="1.286114"
                                 z3="0.364745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="10.692225"
                                 y3="3.025174"
                                 z3="-0.230886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="11.527564"
                                 y3="0.785647"
                                 z3="0.574605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.749228"
                                 y3="-2.762873"
                                 z3="0.740868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.217812"
                                 y3="1.439738"
                                 z3="-0.251307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.298063"
                                 y3="-2.604788"
                                 z3="-0.875782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.34312"
                                 y3="1.524229"
                                 z3="0.495117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.735836"
                                 y3="-2.434658"
                                 z3="-1.415714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.737596"
                                 y3="1.701024"
                                 z3="-0.085333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.99025"
                                 y3="0.921025"
                                 z3="-1.802727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.454592"
                                 y3="1.842662"
                                 z3="-1.521454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-11.121969"
                                 y3="0.510161"
                                 z3="2.157909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 22 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.33899999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22O7S/c27-21(13-22(28)25(29)30)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34-16-26(31)14-32-23-3-1-2-4-24(23)33-15-26/h1-12,29,31H,13-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,16,17,26,27,29,30,23,24,19,20,32,10,11,12,25,18,28,15,31,33,13,14,34,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(23,24)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1,30.1/rA:56SOOOO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s2s9;s3s9;s1s9;s2;s3s13;s1;s13;s14;;s15;s15;s16;s17s21;s18s19;s18s20;s18;s25;s25;;s26s28;s27s28;s5s28;s31;s6s32;s7s8s33;s10;s10;s11;s11;s12;s12;s4;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s32;s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4564169 0.0234868 0.0231062</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= 31878 NPrTT= 163514 LenC2= 19491 LenP2D= 58786.</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= 392 RedAO= T EigKep= 6.00D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 337 337 338 338 338 MxSgAt= 56 MxSgA2= 56.</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">-1925.95062167085</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1925.69020726962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260414401229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.17554545796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.485338188335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.28662030183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111074843870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.50955515496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222934853131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.54422224048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034667085520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55430900911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010086768632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55608538507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001776375957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55625840951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173024440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55626938237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010972866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55647087759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201495215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55647692398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006046394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55647206905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004854935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55648183255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009763501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55648237764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000545090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55648241189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55648241333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55648241341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1926.55648241353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</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">-1926.55648241</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.918222347535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.084238482312e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.833334196048e+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=      485002 IEndB=      485002 NGot=   939524096 MDV=   939209791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939209791 LenY=   939055686</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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="1">IDoAtm=111111</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= 939523140 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= 500000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.34D-14 1.00D-09 XBig12= 1.49D+03 2.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.34D-14 1.00D-09 XBig12= 3.60D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.34D-14 1.00D-09 XBig12= 1.26D+00 8.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.34D-14 1.00D-09 XBig12= 8.44D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 4 Test12= 3.34D-14 1.00D-09 XBig12= 1.56D-07 2.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 3.34D-14 1.00D-09 XBig12= 1.62D-11 3.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.34D-14 1.00D-09 XBig12= 4.20D-15 4.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 837 with 171 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 376.91 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">651.188 12.809 279.592 44.170 -3.159 199.958</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">977.434 44.023 632.248 147.386 14.834 393.581</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">PT10292.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 13:59:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-88.11319 -18.83812 -18.80124 -18.79910 -18.79749 -18.79349 -18.77484 -18.77239 -10.06485 -10.03417 -10.01379 -9.98687 -9.96844 -9.96760 -9.96368 -9.96327 -9.96320 -9.95200 -9.94624 -9.94110 -9.93815 -9.93418 -9.93373 -9.93300 -9.93223 -9.93143 -9.93141 -9.92862 -9.92803 -9.92794 -9.91020 -9.90932 -9.90892 -9.90857 -7.71422 -5.73747 -5.73231 -5.72369 -1.04821 -0.99461 -0.98418 -0.97106 -0.96768 -0.95868 -0.94544 -0.81734 -0.80056 -0.78248 -0.76131 -0.74239 -0.72998 -0.70980 -0.70543 -0.69729 -0.69215 -0.68175 -0.66155 -0.64948 -0.64319 -0.62020 -0.59135 -0.58578 -0.56101 -0.55989 -0.55376 -0.54802 -0.54116 -0.53525 -0.51383 -0.49466 -0.48064 -0.47139 -0.47092 -0.45931 -0.45688 -0.45289 -0.44451 -0.44021 -0.43284 -0.43128 -0.42862 -0.42828 -0.41884 -0.41418 -0.41359 -0.41014 -0.40800 -0.40219 -0.39563 -0.39217 -0.38735 -0.38458 -0.37968 -0.37152 -0.37125 -0.36697 -0.36223 -0.35629 -0.35395 -0.35304 -0.34512 -0.33779 -0.33238 -0.33003 -0.32859 -0.32721 -0.31435 -0.30851 -0.30387 -0.30276 -0.30128 -0.29538 -0.28397 -0.28031 -0.27192 -0.26103 -0.25333 -0.25063 -0.24490 -0.23568 -0.23349 -0.22312 -0.21620 -0.20915 -0.19279</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.14219 -0.11650 -0.06805 -0.06616 -0.05755 -0.03972 -0.03455 -0.03261 -0.02090 -0.01032 -0.00618 0.01758 0.02396 0.03802 0.06313 0.06764 0.07490 0.08515 0.08868 0.09350 0.09488 0.09929 0.10466 0.10971 0.11054 0.11258 0.11568 0.12266 0.12670 0.13015 0.13398 0.13621 0.13791 0.14075 0.14194 0.14721 0.14910 0.15208 0.15830 0.16101 0.16358 0.16508 0.16905 0.17823 0.18152 0.18280 0.18822 0.19131 0.19333 0.19603 0.20011 0.20704 0.20963 0.21798 0.22573 0.23072 0.23684 0.24312 0.24877 0.24929 0.25448 0.26341 0.26539 0.27290 0.27452 0.27986 0.28197 0.28329 0.29146 0.29423 0.29791 0.30045 0.30653 0.30747 0.31553 0.31922 0.32388 0.32749 0.33002 0.33063 0.33262 0.33642 0.33779 0.34054 0.34757 0.35239 0.35521 0.35690 0.35932 0.36378 0.36548 0.36843 0.36951 0.37273 0.37604 0.38088 0.38471 0.39102 0.39404 0.39496 0.39879 0.40371 0.40904 0.41019 0.41285 0.41876 0.42153 0.42473 0.42921 0.43197 0.43438 0.43543 0.44169 0.44373 0.44752 0.45324 0.45745 0.46034 0.47061 0.47519 0.47729 0.48660 0.49327 0.49582 0.50010 0.51082 0.51805 0.52522 0.52681 0.53561 0.54631 0.55964 0.57222 0.58188 0.59243 0.59769 0.60644 0.60706 0.61100 0.61424 0.61735 0.62244 0.62665 0.62747 0.63610 0.63952 0.65699 0.66239 0.66887 0.68804 0.69648 0.69716 0.70575 0.71426 0.72551 0.73696 0.74760 0.75866 0.77166 0.77976 0.78614 0.79455 0.80323 0.80541 0.81335 0.83433 0.83716 0.84923 0.85395 0.86519 0.86951 0.87613 0.88618 0.88804 0.90295 0.90482 0.90781 0.91535 0.92206 0.93186 0.94483 0.95085 0.95963 0.96162 0.97125 0.97904 0.99139 0.99483 1.01480 1.01735 1.02101 1.02621 1.03114 1.04342 1.04887 1.05108 1.06600 1.08698 1.10998 1.11300 1.11975 1.12968 1.13790 1.15795 1.17262 1.18301 1.19462 1.19891 1.20680 1.21911 1.22161 1.23710 1.25974 1.30326 1.30994 1.32219 1.33988 1.37667 1.43458 1.44845 1.45734 1.46608 1.56423 1.61660 1.66858 1.67964 1.69969 1.76781 1.81760 5.13318 5.16380 5.28641 7.46952 22.24186 22.28523 22.35275 22.41491 22.43251 22.47538 22.51205 22.52843 22.54641 22.54912 22.55609 22.56563 22.58127 22.58839 22.59994 22.60312 22.62485 22.63979 22.65047 22.66436 22.68764 22.68952 22.72244 22.75495 22.76616 22.78040 41.42560 41.48556 41.50296 41.52107 41.52492 41.55189 41.56939 191.72796</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">S O O O O O O O C C C C C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.168473 -0.282735 -0.264378 -0.436092 -0.190574 -0.144863 -0.373637 -0.197218 0.300922 -0.423374 -0.371446 -0.761842 0.243429 0.230205 -0.188921 -0.361565 -0.360112 0.358390 -0.273495 -0.172844 -0.224788 -0.224496 -0.378210 -0.397102 0.361813 -0.395402 -0.418202 0.309039 -0.370258 -0.342207 0.117412 -0.647131 0.151120 0.123597 0.272440 0.235853 0.249836 0.225472 0.291033 0.286039 0.339624 0.250650 0.253713 0.250252 0.247086 0.230387 0.230743 0.244645 0.242832 0.242386 0.242939 0.276104 0.270754 0.296680 0.265308 0.391716</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O O O O C C C C C 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="34">0.168473 -0.282735 -0.264378 -0.096468 -0.190574 -0.144863 0.018079 -0.197218 0.300922 0.084919 0.103862 -0.184770 0.243429 0.230205 -0.188921 -0.110915 -0.106399 0.358390 -0.023243 0.074241 0.005599 0.006247 -0.133565 -0.154270 0.361813 -0.153016 -0.175263 0.309039 -0.094155 -0.071453 0.117412 -0.085143 0.151120 0.123597</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">2.80832286e-01 5.91368347e-01 3.78495294e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.51187787e+02 1.28089466e+01 2.79592113e+02 4.41697444e+01 -3.15922434e+00 1.99957765e+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">-4.7474 -0.0021 0.0006 0.0014 1.2257 3.1532 6.4194 12.1044 14.5137</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                        y3="0.110994"
                        z3="1.461545"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.820191"
                        y3="2.107765"
                        z3="2.449562"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.170126"
                        y3="-1.345364"
                        z3="-0.177365"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-10.614838"
                        y3="-3.245258"
                        z3="-1.250321"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-11.513868"
                        y3="-1.62428"
                        z3="0.460311"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.578346"
                        y3="2.322805"
                        z3="1.841357"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.195349"
                        y3="-1.071625"
                        z3="-0.853065"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.055311"
                        y3="2.969676"
                        z3="0.280085"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.354953"
                        y3="-1.336651"
                        z3="-0.263918"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.470333"
                        y3="3.198683"
                        z3="-0.335082"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.725179"
                        y3="-1.098942"
                        z3="-0.917535"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.854293"
                        y3="0.541833"
                        z3="-2.203655"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.377647"
                        y3="-0.50431"
                        z3="-2.312648"/>
                  <atom elementType="H"
                        id="a56"
                        x3="11.148171"
                        y3="-0.655416"
                        z3="1.498289"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.33899999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H22O7S/c27-21(13-22(28)25(29)30)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34-16-26(31)14-32-23-3-1-2-4-24(23)33-15-26/h1-12,29,31H,13-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,16,17,26,27,29,30,23,24,19,20,32,10,11,12,25,18,28,15,31,33,13,14,34,9,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(23,24)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.1,28.1,30.1/rA:56SOOOO1O1OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s2s9;s3s9;s1s9;s2;s3s13;s1;s13;s14;;s15;s15;s16;s17s21;s18s19;s18s20;s18;s25;s25;;s26s28;s27s28;s5s28;s31;s6s32;s7s8s33;s10;s10;s11;s11;s12;s12;s4;s16;s17;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s32;s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
